diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 46fcc7a130..f52af6ec01 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -34,31 +34,29 @@ # Atom energy corrections to reach gas-phase reference state # Experimental enthalpy of formation at 0 K, 1 bar for gas phase -# See Gaussian thermo whitepaper at http://gaussian.com/thermo/ -# Note: These values are relatively old and some improvement may be possible by using newer values -# (particularly for carbon). -# However, care should be taken to ensure that they are compatible with the BAC values (if BACs are used) +# Data from the Active Thermochemical Tables (version 1.122g) +# Care should be taken that these values are compatible with the BAC values (if BACs are used) # He, Ne, K, Ca, Ti, Cu, Zn, Ge, Br, Kr, Rb, Ag, Cd, Sn, I, Xe, Cs, Hg, and Pb are taken from CODATA # Codata: Cox, J. D., Wagman, D. D., and Medvedev, V. A., CODATA Key Values for Thermodynamics, Hemisphere # Publishing Corp., New York, 1989. (http://www.science.uwaterloo.ca/~cchieh/cact/tools/thermodata.html) -atom_hf = {'H': 51.63, 'He': -1.481, - 'Li': 37.69, 'Be': 76.48, 'B': 136.2, 'C': 169.98, 'N': 112.53, 'O': 58.99, 'F': 18.47, 'Ne': -1.481, - 'Na': 25.69, 'Mg': 34.87, 'Al': 78.23, 'Si': 106.6, 'P': 75.42, 'S': 65.66, 'Cl': 28.59, - 'K': 36.841, 'Ca': 41.014, 'Ti': 111.2, 'Cu': 79.16, 'Zn': 29.685, 'Ge': 87.1, 'Br': 25.26, +atom_hf = {'H': 51.6334, 'He': -1.481, + 'Li': 37.69, 'Be': 76.48, 'B': 136.2, 'C': 170.028, 'N': 112.471, 'O': 58.9971, 'F': 18.464, 'Ne': -1.481, + 'Na': 25.69, 'Mg': 34.87, 'Al': 78.23, 'Si': 106.6, 'P': 75.42, 'S': 65.66, 'Cl': 28.5901, + 'K': 36.841, 'Ca': 41.014, 'Ti': 111.2, 'Cu': 79.16, 'Zn': 29.685, 'Ge': 87.1, 'Br': 28.1821, 'Kr': -1.481, - 'Rb': 17.86, 'Ag': 66.61, 'Cd': 25.240, 'Sn': 70.50, 'I': 24.04, 'Xe': -1.481, + 'Rb': 17.86, 'Ag': 66.61, 'Cd': 25.240, 'Sn': 70.50, 'I': 25.6111, 'Xe': -1.481, 'Cs': 16.80, 'Hg': 13.19, 'Pb': 15.17} # Thermal contribution to enthalpy for the atoms reported by Gaussian thermo whitepaper # This will be subtracted from the corresponding value in atom_hf to produce an enthalpy used in calculating # the enthalpy of formation at 298 K -atom_thermal = {'H': 1.01, 'He': 1.481, - 'Li': 1.1, 'Be': 0.46, 'B': 0.29, 'C': 0.25, 'N': 1.04, 'O': 1.04, 'F': 1.05, 'Ne': 1.481, - 'Na': 1.54, 'Mg': 1.19, 'Al': 1.08, 'Si': 0.76, 'P': 1.28, 'S': 1.05, 'Cl': 1.1, - 'K': 1.481, 'Ca': 1.481, 'Ti': 1.802, 'Cu': 1.481, 'Zn': 1.481, 'Ge': 1.768, 'Br': 1.481, +atom_thermal = {'H': 1.012, 'He': 1.481, + 'Li': 1.1, 'Be': 0.46, 'B': 0.29, 'C': 0.2512, 'N': 1.036, 'O': 1.037, 'F': 1.055, 'Ne': 1.481, + 'Na': 1.54, 'Mg': 1.19, 'Al': 1.08, 'Si': 0.76, 'P': 1.28, 'S': 1.054, 'Cl': 1.097, + 'K': 1.481, 'Ca': 1.481, 'Ti': 1.802, 'Cu': 1.481, 'Zn': 1.481, 'Ge': 1.768, 'Br': 2.930, 'Kr': 1.481, - 'Rb': 1.481, 'Ag': 1.481, 'Cd': 1.481, 'Sn': 1.485, 'I': 1.481, 'Xe': 1.481, + 'Rb': 1.481, 'Ag': 1.481, 'Cd': 1.481, 'Sn': 1.485, 'I': 1.577, 'Xe': 1.481, 'Cs': 1.481, 'Hg': 1.481, 'Pb': 1.481} # Spin orbit correction (SOC) in Hartrees @@ -74,6 +72,142 @@ # Atomic energies atom_energies = { + + "LevelOfTheory(method='g4',software='gaussian')": { + 'H': -0.5024241933645789, + 'C': -37.83140610186638, + 'N': -54.57327647710785, + 'O': -75.0449850756382, + 'F': -99.70463327561794, + 'S': -397.96949873151925, + 'Cl': -460.0141704794741, + 'Br': -2573.58435410826 + }, + + "LevelOfTheory(method='g4mp2',software='gaussian')": { + 'H': -0.5033646189446586, + 'C': -37.79022452348484, + 'N': -54.53225522175979, + 'O': -75.00125330540615, + 'F': -99.6591845905019, + 'S': -397.6673829612873, + 'Cl': -459.7037499588178, + 'Br': -2572.849641823145 + }, + + "LevelOfTheory(method='cbs4m',software='gaussian')": { + 'H': -0.505609171859168, + 'C': -37.78351034917818, + 'N': -54.52121869001108, + 'O': -74.99259168424035, + 'F': -99.64898587991902, + 'S': -397.6395035401215, + 'Cl': -459.6767909525926, + 'Br': -2572.6380679125614 + }, + + "LevelOfTheory(method='rocbsqb3',software='gaussian')": { + 'H': -0.5012888973826727, + 'C': -37.78069790039499, + 'N': -54.51929485469699, + 'O': -74.98874819403093, + 'F': -99.6436243348143, + 'S': -397.64762224991193, + 'Cl': -459.6848260437073, + 'Br': -2572.8293155674573 + }, + + "LevelOfTheory(method='cbsqb3g16',software='gaussian')": { + 'H': -0.501375164502056, + 'C': -37.78031419694297, + 'N': -54.51924309442535, + 'O': -74.9878108871832, + 'F': -99.64360708139041, + 'S': -397.6475877430642, + 'Cl': -459.68483248286964, + 'Br': -2572.8292745140334 + }, + + "LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))": { + 'H': -0.495120313966199, + 'C': -37.778093385262565, + 'N': -54.50593880634087, + 'O': -74.97031066806414, + 'F': -99.62122592786801, + 'S': -397.63892486619716, + 'Cl': -459.65754747581127, + 'Br': -2572.6616119496057 + }, + + "LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))": { + 'H': -0.499271332870507, + 'C': -37.78035847712249, + 'N': -54.51658215786608, + 'O': -74.98507401946902, + 'F': -99.6400162523877, + 'S': -397.65365372589673, + 'Cl': -459.67474665853644 + }, + "LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))": { + 'H': -0.4992954866849927, + 'C': -37.78051571097156, + 'N': -54.51730376585899, + 'O': -74.98569618373061, + 'F': -99.6403937442908, + 'S': -397.6543929284361, + 'Cl': -459.67859358474846 + }, + "LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))": { + 'H': -0.500033623708364, + 'C': -37.78438841108071, + 'N': -54.523924288269974, + 'O': -74.99756159439208, + 'F': -99.65896394490674, + 'S': -397.66715992966283, + 'Cl': -459.6937861504422 + }, + "LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))": { + 'H': -0.5000040360065064, + 'C': -37.78475070198012, + 'N': -54.524530329963675, + 'O': -74.99813676030882, + 'F': -99.65901604019733, + 'S': -397.66794827125074, + 'Cl': -459.69651783412957 + }, + + "LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian')": { + 'H': -0.5010929786112164, + 'C': -37.86564131254798, + 'N': -54.60589708581987, + 'O': -75.09767460743954, + 'F': -99.7683619387686, + 'S': -398.1345106984206, + 'Cl': -460.16503888886285, + 'Br': -2574.1443474092116 + }, + + "LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian')": { + 'H': -0.5006557872395984, + 'C': -37.8470621030192, + 'N': -54.58499594718283, + 'O': -75.0725240612682, + 'F': -99.73955550924293, + 'S': -398.11055304016924, + 'Cl': -460.1467876783654, + 'Br': -2574.1745335954856 + }, + + "LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem')": { + 'H': -0.4927360492667605, + 'C': -37.8496721908121, + 'N': -54.59325884742653, + 'O': -75.07650052379734, + 'F': -99.7408472067375, + 'S': -398.0812825325984, + 'Cl': -460.1106984630151, + 'Br': -2573.9706200243604 + }, "LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem')": { 'H': -0.49338216995809725, 'C': -37.84772407774059, @@ -85,6 +219,29 @@ 'Br': -2573.9713149056824 }, + "LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem')": { + 'H': -0.5001397277378, + 'Li': -7.482264859588833, + 'C': -37.849207861695604, + 'N': -54.58737555340391, + 'O': -75.0739353419489, + 'F': -99.7384267078528, + 'S': -398.10042820334996, + 'Cl': -460.1341580195541, + 'Br': -2574.175339575547 + }, + + "LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem')": { + 'H': -0.49516021903680546, + 'C': -37.833878658169624, + 'N': -54.541699219144505, + 'O': -75.01524900146931, + 'F': -99.65948092488345, + 'S': -397.97912317555034, + 'Cl': -459.9963616463421, + 'Br': -2575.1192984500663 + }, + # cbs-qb3 and cbs-qb3-paraskevas have the same corrections "LevelOfTheory(method='cbsqb3',software='gaussian')": { 'H': -0.499818 + SOC['H'], 'N': -54.520543 + SOC['N'], 'O': -74.987624 + SOC['O'], @@ -146,10 +303,17 @@ }, # We are assuming that SOC is included in the Bond Energy Corrections - "LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')": { - 'H': -0.499811124128, 'N': -54.526406291655, 'O': -74.995458316117, - 'C': -37.788203485235, 'S': -397.663040369707 - }, + + "LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')": { + 'H': -0.5000661101027939, + 'Li': -7.432035855815204, + 'C': -37.78408124102734, + 'N': -54.52312161024411, + 'O': -74.99317732030451, + 'F': -99.6509822474291, + 'S': -397.66253080739585, + 'Cl': -459.68886182498704 + }, "LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')": { 'H': -0.499946213243, 'N': -54.53000909621, 'O': -75.004127673424, @@ -316,6 +480,16 @@ 'H': -0.500426155, 'C': -37.850331697831, 'O': -75.0535872748806, 'S': -398.100820107242 }, + #copies from gaussian + "LevelOfTheory(method='b3lyp',basis='631g(d,p)',software='psi4')": { + 'H': -0.500426155, 'C': -37.850331697831, 'O': -75.0535872748806, 'S': -398.100820107242 + }, + + # copies from gaussian + "LevelOfTheory(method='b3lyp',basis='631g(d,p)',software='orca')": { + 'H': -0.500426155, 'C': -37.850331697831, 'O': -75.0535872748806, 'S': -398.100820107242 + }, + # Calculated atomic energies "LevelOfTheory(method='b3lyp',basis='6311+g(3df,2p)',software='gaussian')": { 'H': -0.502155915123 + SOC['H'], 'C': -37.8574709934 + SOC['C'], @@ -339,6 +513,760 @@ # Petersson-type bond additivity correction parameters pbac = { + "LevelOfTheory(method='g4mp2',software='gaussian')": { + 'Br-Br': -1.8624677365927127, + 'Br-C': 1.0302037125452754, + 'Br-Cl': -1.423433343123453, + 'Br-F': -1.2078365328762484, + 'Br-H': -1.959523952097907, + 'Br-O': -1.3224838364007028, + 'C#C': 3.2194843811544094, + 'C#N': 1.4913015952175128, + 'C#O': 2.8683819272717805, + 'C-C': 1.083352572665641, + 'C-Cl': 0.3704954644456606, + 'C-F': -1.5928642894788387, + 'C-H': -0.516920586113839, + 'C-N': 0.7762907325242808, + 'C-O': 0.5764909252247977, + 'C-S': 3.640716579759983, + 'C=C': 1.6969694915443683, + 'C=N': 0.8898665244012716, + 'C=O': 0.34799063325446233, + 'C=S': 7.169370012946797, + 'Cl-Cl': -1.6507417039747112, + 'Cl-F': -1.872580563093834, + 'Cl-H': -2.584478780298646, + 'Cl-N': -0.9282795112272054, + 'Cl-O': -1.6007705016077, + 'Cl-S': 0.2980163788635657, + 'F-F': -2.4702428197309416, + 'F-H': -2.1277368376693673, + 'F-O': -1.2268508812595162, + 'F-S': 0.5791850569911409, + 'H-H': -2.678493164962506, + 'H-N': -1.6530588048814858, + 'H-O': -1.3353169332280765, + 'H-S': 2.0204537702935643, + 'N#N': -0.8876199113852915, + 'N-N': 1.4781332983852864, + 'N-O': -0.09821485958995733, + 'N=N': 0.15633989001480805, + 'N=O': -0.2681581410817569, + 'O-O': -0.8074153986656317, + 'O-S': 0.4629893999660041, + 'O=O': -0.7865456523142039, + 'O=S': 0.774042035130811, + 'S-S': 6.120175512562644, + 'S=S': 9.31092384509943 + }, + + "LevelOfTheory(method='g4',software='gaussian')": { + 'Br-Br': -1.1091020211719886, + 'Br-C': 0.46610022537712137, + 'Br-Cl': -0.8616302652470016, + 'Br-F': -0.11339632225849705, + 'Br-H': -1.687054429249721, + 'Br-O': -0.87634095525967, + 'C#C': 1.7838855786184702, + 'C#N': 1.0570341502769858, + 'C#O': 1.4826270234114354, + 'C-C': 1.0087356072304445, + 'C-Cl': 0.31433953818329496, + 'C-F': -0.022915318805454027, + 'C-H': -0.6397851045366975, + 'C-N': 0.9062136112672907, + 'C-O': 0.5570618783779202, + 'C-S': 3.5155758820815652, + 'C=C': 1.475053096136241, + 'C=N': 0.3667877163482938, + 'C=O': 0.5022384308022081, + 'C=S': 7.009844637160434, + 'Cl-Cl': -1.0182022816860312, + 'Cl-F': -0.618925164939716, + 'Cl-H': -1.9482259641375919, + 'Cl-N': -0.5981244239224001, + 'Cl-O': -0.9486096627851385, + 'Cl-S': 0.7292410527344009, + 'F-F': -1.8040547936523685, + 'F-H': -1.6622850679249055, + 'F-O': -0.8512449520137784, + 'F-S': 0.7038682515801232, + 'H-H': -2.403737499113599, + 'H-N': -1.434213463311686, + 'H-O': -1.3387339637074935, + 'H-S': 2.401842522188768, + 'N#N': -0.2542535454708015, + 'N-N': 1.6402917445028449, + 'N-O': 0.22934893249155364, + 'N=N': 0.604712093729122, + 'N=O': -0.228017430247185, + 'O-O': -0.6828596103394667, + 'O-S': 1.0267056288357592, + 'O=O': -0.5404307220133295, + 'O=S': 0.7637948954911957, + 'S-S': 6.253393350551799, + 'S=S': 9.26139992026247 + }, + + "LevelOfTheory(method='cbs4m',software='gaussian')": { + 'Br-Br': 0.1407730185835927, + 'Br-C': 5.26993110370068, + 'Br-Cl': -0.09907413227920792, + 'Br-F': 2.5306209147270184, + 'Br-H': 0.7162108126272706, + 'Br-O': -0.36724553567005414, + 'C#C': 3.1677380187616264, + 'C#N': 2.0317785931487453, + 'C#O': 3.640987617326168, + 'C-C': 2.8492349908130263, + 'C-Cl': 3.653215011978367, + 'C-F': 2.6925262700831696, + 'C-H': -0.49677945006717084, + 'C-N': 3.023082506178793, + 'C-O': 1.1905464587722074, + 'C-S': 6.457895565745822, + 'C=C': 4.190928211248224, + 'C=N': 2.318282839407415, + 'C=O': 1.7702920118187788, + 'C=S': 10.369508343380957, + 'Cl-Cl': -0.4032880429156733, + 'Cl-F': -1.0389709220741974, + 'Cl-H': 0.2399854551014684, + 'Cl-N': 2.0946534286079936, + 'Cl-O': 2.5825672247956173, + 'Cl-S': 4.169498428538121, + 'F-F': -0.5520101315737942, + 'F-H': 1.23302774611048, + 'F-O': -8.329542275583634, + 'F-S': 0.47735225085036365, + 'H-H': -2.2970955806112863, + 'H-N': -1.2242705964502132, + 'H-O': -0.601143284051829, + 'H-S': 3.9167266460976413, + 'N#N': -0.33112881995350646, + 'N-N': 4.413073687606068, + 'N-O': 0.992562726190554, + 'N=N': 2.5407211808689327, + 'N=O': 0.6239277605051721, + 'O-O': -12.433607085037616, + 'O-S': 1.204211500413619, + 'O=O': 2.2410411764232037, + 'O=S': 0.849800142279319, + 'S-S': 7.669965436358015, + 'S=S': 12.549587384349046 + }, + + "LevelOfTheory(method='rocbsqb3',software='gaussian')": { + 'Br-Br': 0.5459023684410926, + 'Br-C': 1.6880175039339052, + 'Br-Cl': 0.6430238565179285, + 'Br-O': 2.5332364103840685, + 'C#C': 3.6518896755945756, + 'C#N': 2.9991701621089106, + 'C#O': 2.6948600634276687, + 'C-C': 1.3743980755035654, + 'C-Cl': 1.5976047742949033, + 'C-F': 1.5519516640942919, + 'C-H': -0.28829911732846364, + 'C-N': 1.7623684648344635, + 'C-O': 1.1674043401348182, + 'C-S': 4.391566068641042, + 'C=C': 2.7960304965864884, + 'C=N': 1.399592783374536, + 'C=O': 1.4700000092717056, + 'C=S': 8.332410785829998, + 'Cl-Cl': 0.3714952534957081, + 'Cl-H': -0.44275714527927335, + 'Cl-N': 0.6675730396554761, + 'Cl-O': -2.7358215547462126, + 'F-F': 0.2631330258360582, + 'F-H': -0.3970074367194343, + 'F-O': 0.7429537205312434, + 'H-H': -0.7153824850415809, + 'H-N': -1.152866055140897, + 'H-O': -0.870968447426346, + 'H-S': 3.418937770591774, + 'N#N': 1.0576916510910601, + 'N-N': 2.70315198694763, + 'N-O': 1.2228818144648368, + 'N=N': 1.9934757883594856, + 'N=O': -0.3382281349604258, + 'O-O': -2.3301471848926423, + 'O-S': 1.723838873953347, + 'O=O': 0.22740779149060955, + 'O=S': 0.895208146126704, + 'S-S': 16.62982479071355 + }, + + "LevelOfTheory(method='cbsqb3g16',software='gaussian')": { + 'Br-Br': 0.525883778980206, + 'Br-C': 2.638552554590472, + 'Br-Cl': 0.5555459684442545, + 'Br-F': 1.0577806615958423, + 'Br-H': 0.5493070458883729, + 'Br-O': 1.6927559015663238, + 'C#C': 3.914636129494165, + 'C#N': 3.180986967310979, + 'C#O': 3.4849009442539725, + 'C-C': 1.4532263142550201, + 'C-Cl': 1.7363745107684847, + 'C-F': 1.5771494675188102, + 'C-H': -0.26250734581971885, + 'C-N': 1.6578228294353539, + 'C-O': 1.5221160224481487, + 'C-S': 4.326036476650192, + 'C=C': 2.947714553708634, + 'C=N': 1.6743795524603575, + 'C=O': 2.2720491378501624, + 'C=S': 8.732009395751048, + 'Cl-Cl': 0.30467366739378815, + 'Cl-F': -0.813311458405142, + 'Cl-H': -0.5436639861520831, + 'Cl-N': 0.583565124256181, + 'Cl-O': 0.03599864337636234, + 'Cl-S': 1.9304071996571865, + 'F-F': 0.20697651431074585, + 'F-H': -0.4120762554223063, + 'F-O': 0.0663933149967975, + 'F-S': 0.37239071783058836, + 'H-H': -0.8236493535606274, + 'H-N': -1.0727925882334208, + 'H-O': -0.884877403519127, + 'H-S': 3.3872795031703973, + 'N#N': 1.0429981311169882, + 'N-N': 2.5069158400706426, + 'N-O': 1.401493868358024, + 'N=N': 2.056758890445036, + 'N=O': 0.8272273683236763, + 'O-O': 0.3399410885640951, + 'O-S': 1.7898995006250438, + 'O=O': -0.678171018204778, + 'O=S': 0.9132264004511824, + 'S-S': 7.471334376647817, + 'S=S': 11.35129513240913 + }, + + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',)))": { + 'Br-Br': -0.2870880330716341, + 'Br-C': -0.4478244666388548, + 'Br-Cl': 0.01837965082522075, + 'Br-H': 1.6780662633351326, + 'Br-O': -1.301571848215788, + 'C#C': -5.633874730579925, + 'C#N': -2.350388264540849, + 'C#O': -2.335340001589028, + 'C-C': -2.0453036348643705, + 'C-Cl': -0.7937283757778072, + 'C-H': 0.060425951533927366, + 'C-N': -1.651911129849335, + 'C-O': -1.796575976909021, + 'C-S': -2.0064816208335787, + 'C=C': -4.027654792752827, + 'C=N': -2.468988776355673, + 'C=O': -2.7113274393461415, + 'C=S': -3.4249096030317427, + 'Cl-Cl': 0.23762115749830404, + 'Cl-H': 0.9576358955354785, + 'Cl-N': -0.5462426893162307, + 'Cl-O': -0.5947482611382665, + 'Cl-S': -1.9524146070719532, + 'H-H': 2.1991874131397684, + 'H-N': -0.10477615687090823, + 'H-O': -0.4804520793569034, + 'H-S': 0.8890697618555344, + 'N#N': 1.7172710606758559, + 'N-N': -0.23525051157489782, + 'N-O': -2.3357975143561958, + 'N=N': -0.3724056990519406, + 'N=O': -1.012867200400173, + 'O-O': -1.9265283393618704, + 'O-S': -3.290481766296215, + 'O=O': -6.1544835261552135, + 'O=S': -3.712702079003568, + 'S-S': -2.4197555320429056, + 'S=S': -4.631694904246286 + }, + + "LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem')": { + 'Br-Br': 0.12883478274287885, + 'Br-C': -0.150030250962165, + 'Br-Cl': 0.12285796401693849, + 'Br-H': 0.6540969617674097, + 'Br-O': -1.1582528732790545, + 'C#C': -4.748712039948744, + 'C#N': -2.0665880339508202, + 'C#O': -2.057520673483758, + 'C-C': -0.6725999001509286, + 'C-Cl': -0.06527363707880929, + 'C-H': 0.05562827091211855, + 'C-N': 0.4440243026501112, + 'C-O': -0.27952034032707135, + 'C-S': -0.4037485090125749, + 'C=C': -2.050572602612211, + 'C=N': -0.7651823847170863, + 'C=O': -0.9589155446625549, + 'C=S': -1.7560291368147039, + 'Cl-Cl': 0.37369510583772764, + 'Cl-H': -0.12256884341346819, + 'Cl-N': 0.8993489069647221, + 'Cl-O': -0.06451520407346098, + 'Cl-S': 0.21961266720279804, + 'H-H': 0.3322563608529926, + 'H-N': 0.5384834163563573, + 'H-O': -0.30250996255851864, + 'H-S': 1.2990380895838174, + 'N#N': 0.6398826224795257, + 'N-N': 2.2893826067208063, + 'N-O': 1.1647309212826926, + 'N=N': 1.158973366276253, + 'N=O': -2.003462090716991, + 'O-O': -0.36083119662182433, + 'O-S': -1.0586430830495528, + 'O=O': -9.787297094731814, + 'O=S': -2.0867984872066594, + 'S-S': 0.11403843016877874, + 'S=S': -4.248907677734486 + }, + + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',)))": { + 'C#C': -0.9952393577480061, + 'C#N': -0.21670408478225422, + 'C#O': 0.08584143921783394, + 'C-C': -0.06383852159915943, + 'C-Cl': 0.1811303534132533, + 'C-F': 0.4689290057963229, + 'C-H': -0.05769272935605165, + 'C-N': 0.11187111971803186, + 'C-O': -0.1950053472722554, + 'C-S': -0.22423573364290136, + 'C=C': -0.434739278594919, + 'C=N': -0.6069121063625295, + 'C=O': -0.5819720516967676, + 'C=S': -1.6777875548451746, + 'Cl-Cl': 0.2602805433930088, + 'Cl-F': 1.1977077936265417, + 'Cl-H': 0.14080025124600937, + 'Cl-N': -0.03565133829176556, + 'Cl-O': -0.31876250793438815, + 'Cl-S': -0.08250391784877557, + 'F-F': -0.7052874467288989, + 'F-H': 0.5088069611601611, + 'F-O': -1.1715289986733404, + 'F-S': 0.8409641852483484, + 'H-H': -0.5090509328796105, + 'H-N': -0.1830816795252867, + 'H-O': 0.056316828775832536, + 'H-S': 0.5259974694588669, + 'N#N': 0.29959908061441387, + 'N-N': 0.8300450116878976, + 'N-O': -0.37333841475485446, + 'N=N': 0.28369958177637694, + 'N=O': -2.14757940107408, + 'O-O': -1.6076480204170003, + 'O-S': -0.6840233114920843, + 'O=O': -5.056631239388305, + 'O=S': 0.031913927897726, + 'S-S': -0.5254496256224851, + 'S=S': -2.7452116139981637 + }, + + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',)))": { + 'C#C': -1.8809858243575, + 'C#N': -0.8815633180197873, + 'C#O': -0.6289055371994579, + 'C-C': -0.6313184180355716, + 'C-Cl': 0.20506551750787366, + 'C-F': -0.08442970874883365, + 'C-H': -0.06879513047270383, + 'C-N': -0.5586789938167999, + 'C-O': -1.0204079798619372, + 'C-S': -0.34294495991280005, + 'C=C': -1.1840521668409254, + 'C=N': -1.1503663619494995, + 'C=O': -1.6126462042362875, + 'C=S': -1.8150097366144733, + 'Cl-Cl': 0.25067042064305295, + 'Cl-F': 0.9343985981312972, + 'Cl-H': 0.2745155200047158, + 'Cl-N': -0.07166700318347963, + 'Cl-O': -0.5118116587256177, + 'Cl-S': 0.422147961624741, + 'F-F': -0.6912144548070561, + 'F-H': 0.42743853854365454, + 'F-O': -1.7056068509234503, + 'F-S': 0.7659902001989186, + 'H-H': 0.0202473635657149, + 'H-N': -0.2744958158744846, + 'H-O': -0.1639175312572552, + 'H-S': 0.645720684834329, + 'N#N': 0.8055842721640124, + 'N-N': 0.1799746493068582, + 'N-O': -1.3820408316063708, + 'N=N': -0.08473563935713535, + 'N=O': -2.256018202142908, + 'O-O': -2.331592864330181, + 'O-S': -1.026842195765298, + 'O=O': -4.754221564294066, + 'O=S': 0.10775770960222222, + 'S-S': -0.5992483105093566, + 'S=S': -2.2823274317290143 + }, + + "LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian')": { + 'Br-Br': 0.5185156767091978, + 'Br-C': -0.9577504278588156, + 'Br-Cl': 0.775822683599642, + 'Br-H': 0.4572616416556361, + 'Br-O': 0.2043742691865884, + 'C#C': -5.38720460824316, + 'C#N': -1.4697566930299064, + 'C#O': -8.37401091882317, + 'C-C': -2.7695071290444933, + 'C-Cl': -0.9774345169996838, + 'C-H': 0.05806248235595328, + 'C-N': -0.7840938182617309, + 'C-O': -2.2116962927406383, + 'C-S': -2.4737081990029157, + 'C=C': -2.443173148719635, + 'C=N': -0.8239045314834288, + 'C=O': -2.2192234101953763, + 'C=S': -2.0285045935931953, + 'Cl-Cl': 1.0785419856630345, + 'Cl-H': 0.04915737799971254, + 'Cl-N': 3.7499799567518544, + 'Cl-O': 0.763405809596614, + 'Cl-S': 0.27732415760384654, + 'H-H': 1.909833906261407, + 'H-N': 0.976608941059378, + 'H-O': -1.567801028736581, + 'H-S': 0.5700725801878385, + 'N#N': -1.9800094030561088, + 'N-N': 3.2062861973173673, + 'N-O': 1.3853348209888028, + 'N=N': 3.7974680237792295, + 'N=O': -0.33242521937722463, + 'O-O': 0.3248931710140498, + 'O-S': -3.2896810976569797, + 'O=O': -8.92878449794968, + 'O=S': -4.456237634540539, + 'S-S': -0.5198234606383603, + 'S=S': -3.7746270990364343 + }, + + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',)))": { + 'C#C': -1.756875490417629, + 'C#N': -0.7910748130090758, + 'C#O': -0.3561622578251047, + 'C-C': -0.532777968807306, + 'C-Cl': 0.3839557624854567, + 'C-F': 0.06047319228098636, + 'C-H': -0.08913044484855878, + 'C-N': -0.4925240800863085, + 'C-O': -0.910834642190212, + 'C-S': 0.03792163671788884, + 'C=C': -1.0436942758183232, + 'C=N': -1.144498230892254, + 'C=O': -1.290098834270545, + 'C=S': -0.8152840616847224, + 'Cl-Cl': 0.1305534856935172, + 'Cl-F': 0.6000247256961817, + 'Cl-H': 0.48616831967622787, + 'Cl-N': -0.04998410524204344, + 'Cl-O': -0.4229320348083118, + 'Cl-S': 1.09797306578115, + 'F-F': -0.7495565788415806, + 'F-H': 0.5277056723384845, + 'F-O': -1.3253990742158896, + 'F-S': 0.6675443759031244, + 'H-H': -0.010066131029286067, + 'H-N': -0.38410161078823923, + 'H-O': -0.24242289671270353, + 'H-S': 1.0398027744830538, + 'N#N': 0.8345805799170924, + 'N-N': 0.31355605986304547, + 'N-O': -1.194149176390521, + 'N=N': -0.045645561818263396, + 'N=O': -2.01290308953839, + 'O-O': -2.13543778284453, + 'O-S': -0.8420123742257197, + 'O=O': -4.428877728186617, + 'O=S': 0.10454618546073133, + 'S-S': 0.2680328516552689, + 'S=S': -1.0258630305973666 + }, + + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',)))": { + 'C#C': -1.0417389384809002, + 'C#N': -0.18997811213150434, + 'C#O': 0.11597961664107714, + 'C-C': -0.0874428175410642, + 'C-Cl': 0.35756758240886416, + 'C-F': 0.6205829581209822, + 'C-H': -0.07483538208032497, + 'C-N': 0.10483919847165243, + 'C-O': -0.22297787183511178, + 'C-S': 0.1404832465782864, + 'C=C': -0.45913593181331386, + 'C=N': -0.6215972359059202, + 'C=O': -0.6263159879358061, + 'C=S': -0.8114169321909457, + 'Cl-Cl': 0.09583452431516075, + 'Cl-F': 0.3664507611788004, + 'Cl-H': 0.37287630516855685, + 'Cl-N': 0.14385756310153153, + 'Cl-O': -0.44981597674284113, + 'Cl-S': 0.38460170657528187, + 'F-F': -0.4981836231875576, + 'F-H': 0.11758523789195863, + 'F-O': -1.0986502231981488, + 'F-S': 0.9647209073295073, + 'H-H': -0.47236174775511974, + 'H-N': -0.22649067211716103, + 'H-O': -0.07562933770900222, + 'H-S': 0.9073212171759294, + 'N#N': 0.40151149779116896, + 'N-N': 0.850874207833184, + 'N-O': -0.42947725200427334, + 'N=N': 0.37600825315112596, + 'N=O': -1.9562351875057598, + 'O-O': -1.500224679745408, + 'O-S': -0.6174870980141091, + 'O=O': -4.494140521331516, + 'O=S': -0.17591534884630283, + 'S-S': 0.20052268818794297, + 'S=S': -1.8902601269101473 + }, + + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',)))": { + 'Br-Br': -0.3547689067627191, + 'Br-C': -0.4543904814746382, + 'Br-Cl': -0.07302627413413987, + 'Br-H': 1.6975460370847149, + 'Br-O': -1.471102822838629, + 'C#C': -5.831729359702083, + 'C#N': -2.51406808426462, + 'C#O': -2.4114089646190457, + 'C-C': -2.0760003450257245, + 'C-Cl': -0.7893313438167636, + 'C-H': 0.053567940484746474, + 'C-N': -1.6157150573369121, + 'C-O': -1.7139336189171057, + 'C-S': -2.059268815084767, + 'C=C': -4.09124969861493, + 'C=N': -2.4906100662038826, + 'C=O': -2.683456260373795, + 'C=S': -3.5199473387282176, + 'Cl-Cl': 0.14513940970876957, + 'Cl-H': 0.9949309780326345, + 'Cl-N': -0.5989447726914174, + 'Cl-O': -0.5728849630186141, + 'Cl-S': -1.7110599110994906, + 'H-H': 2.2420633723751804, + 'H-N': -0.12763553876237166, + 'H-O': -0.46993285948595703, + 'H-S': 0.9155385392761627, + 'N#N': 1.472143327988522, + 'N-N': -0.11387528606939841, + 'N-O': -2.1250551224160255, + 'N=N': -0.4474833988114753, + 'N=O': -1.0714043137383475, + 'O-O': -1.7136048475662717, + 'O-S': -3.123924956844675, + 'O=O': -5.963363797942465, + 'O=S': -3.752895679048051, + 'S-S': -2.466234634483199, + 'S=S': -4.907887651788898 + }, + + "LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian')": { + 'Br-Br': 0.016045619067636352, + 'Br-C': -1.0401173711203133, + 'Br-Cl': 0.2983927031966531, + 'Br-H': 0.9415811759953474, + 'Br-O': -1.5611232414179237, + 'C#C': -7.22638483094488, + 'C#N': -3.025697788832491, + 'C#O': -7.031708654318713, + 'C-C': -1.2939356753685136, + 'C-Cl': -0.9496033384719503, + 'C-H': 0.18748207622260252, + 'C-N': 0.33806423908535604, + 'C-O': -1.4847965500532676, + 'C-S': -1.680227500725586, + 'C=C': -3.2447299874715707, + 'C=N': -0.935406901068859, + 'C=O': -2.3043966309101966, + 'C=S': -3.4749183307650258, + 'Cl-Cl': 0.39648213676177524, + 'Cl-H': 0.10677101518796661, + 'Cl-N': 0.953874070689174, + 'Cl-O': -1.3793439739818782, + 'Cl-S': -0.5348211607370006, + 'H-H': 0.22480639824807758, + 'H-N': 1.038629931847478, + 'H-O': -1.0042110205565615, + 'H-S': 0.9630019170637759, + 'N#N': -0.780153706091782, + 'N-N': 3.62665588475469, + 'N-O': 0.7831718131424773, + 'N=N': 2.6853663579609024, + 'N=O': -0.849094503813265, + 'O-O': -1.5235846478681454, + 'O-S': -3.2453957184035045, + 'O=O': -9.953519761276839, + 'O=S': -3.4945349305218114, + 'S-S': -1.3155402429488239, + 'S=S': -5.848810185696702, + } + + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro'))": { + 'C#C': -0.6052322399541471, + 'C#N': -0.15387478974073196, + 'C#O': 1.3495267208804052, + 'C-C': 0.0536069722196344, + 'C-Cl': 0.8003585331756565, + 'C-F': 0.6450072319405792, + 'C-H': 0.009207395529492197, + 'C-N': 0.14113561229529775, + 'C-O': 0.13445986952984515, + 'C-S': 0.4617578885921628, + 'C=C': -0.20352961181824927, + 'C=N': -0.6143240157297127, + 'C=O': 0.09617928664596621, + 'C=S': -0.3816560177733447, + 'Cl-Cl': -0.00253352582685919, + 'Cl-F': 0.7823482937445014, + 'Cl-H': 0.34453790060322476, + 'Cl-Li': -1.8329420878329543, + 'Cl-N': 0.6037290966552381, + 'Cl-O': 0.5265973718675435, + 'Cl-S': 0.6695356031601962, + 'F-F': -0.44673024235798603, + 'F-H': 0.2305208370518841, + 'F-Li': -0.5165640576012862, + 'F-O': -0.44179380938801077, + 'F-S': 1.0855497641398035, + 'H-H': -0.081263220359609, + 'H-Li': 0.6502401162885221, + 'H-N': -0.42298050745494764, + 'H-O': -0.07782240463411677, + 'H-S': 0.8608674008433789, + 'Li-O': 1.6785386020011377, + 'N#N': 0.6821543632646103, + 'N-N': 1.0468810523760115, + 'N-O': -0.01604914203827325, + 'N=N': 0.20059924756816266, + 'N=O': -0.7728086334241352, + 'O-O': -0.713524957040516, + 'O-S': -0.16565416773509592, + 'O=O': -2.6741735681028196, + 'O=S': 0.9395438684125166, + 'S-S': 0.162448613434227, + 'S=S': -0.9512223213246404 + + }, + + "LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem')": { + 'Br-Br': 0.1958610046250353, + 'Br-C': 0.08342615830647254, + 'Br-Cl': 0.15262164580006665, + 'Br-F': 1.554766957397149, + 'Br-H': 0.5081557501289318, + 'Br-O': -1.2236043316175111, + 'C#C': -2.6349164523184414, + 'C#N': -1.1906643794269727, + 'C#O': -1.2169066048908732, + 'C-C': -0.05280224931801543, + 'C-Cl': 0.09412550983382971, + 'C-F': 1.657136384442864, + 'C-H': -0.01586761480957165, + 'C-N': 0.8464785445254364, + 'C-O': -0.022295634798634844, + 'C-S': -0.1201537369814494, + 'C=C': -0.8020718163585956, + 'C=N': -0.23249839836435446, + 'C=O': -0.6923581569910078, + 'C=S': -1.4039224541066722, + 'Cl-Cl': 0.24706245542077263, + 'Cl-F': 1.5870013888348105, + 'Cl-H': -0.061538610443722774, + 'Cl-N': 0.9215949633998766, + 'Cl-O': -0.10690598725501184, + 'Cl-S': -0.26928317951073, + 'F-F': 0.7076947926501269, + 'F-H': -0.7608076549745562, + 'F-O': 0.6414896651183406, + 'F-S': 1.0255233686038518, + 'H-H': -0.4548842455328711, + 'H-N': 0.32770189779757325, + 'H-O': -0.3482010477866195, + 'H-S': 1.0420963399199659, + 'N#N': 0.446870060585342, + 'N-N': 2.4305267415020237, + 'N-O': 1.0847843547592344, + 'N=N': 1.2304781903332842, + 'N=O': -2.379892376833476, + 'O-O': -0.8522025877305646, + 'O-S': -1.3007885702567272, + 'O=O': -9.628885866255034, + 'O=S': -2.1776302846961637, + 'S-S': 0.14292519243155768, + 'S=S': -3.3100912737119246 + + "LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem')": { + 'Br-Br': 2.9096550001009387, + 'Br-C': 0.8592675618680481, + 'Br-Cl': 1.5245547247675681, + 'Br-F': 3.2753126511073614, + 'Br-H': 2.5103220886226527, + 'Br-Li': -0.24864220550449545, + 'Br-O': -2.4773827783798494, + 'C#C': -7.209816866513801, + 'C#N': -3.41586298496878, + 'C#O': -6.968883330091153, + 'C-C': -0.8614444056543851, + 'C-Cl': -0.4300580843039949, + 'C-F': 2.0073382869923986, + 'C-H': 0.06390034559469764, + 'C-N': 0.7211533088501223, + 'C-O': -1.127662006119026, + 'C-S': -1.1399340018264383, + 'C=C': -3.4156861132340812, + 'C=N': -1.2159947655771626, + 'C=O': -2.5907797037676747, + 'C=S': -3.4172075923548597, + 'Cl-Cl': 0.17317103692834623, + 'Cl-F': 1.5734240871261331, + 'Cl-H': 0.1978643145902481, + 'Cl-Li': -1.6804964132635547, + 'Cl-N': 1.2966633915434702, + 'Cl-O': -1.1545623719240512, + 'Cl-S': -0.30657093499876886, + 'F-F': 2.2594507091911638, + 'F-H': -1.098802512956567, + 'F-Li': -2.3520336052391286, + 'F-O': 0.5400384963164105, + 'F-S': 0.837384749922677, + 'H-H': -0.11140420252333533, + 'H-Li': 2.461514503984155, + 'H-N': 0.6751248289070925, + 'H-O': -1.351533263911874, + 'H-S': 1.064498746853017, + 'Li-O': -1.0621192338158574, + 'N#N': 0.0006168934286477442, + 'N-N': 3.4988148996339716, + 'N-O': 1.5083826373443872, + 'N=N': 2.8995898321093474, + 'N=O': -2.2759867428693505, + 'O-O': -2.209094717623766, + 'O-S': -2.60551578164064, + 'O=O': -9.731758580261866, + 'O=S': -3.4037402216090893, + 'S-S': -1.2638880218262833, + 'S=S': -6.7564087231007335 + }, + # 'S-H', 'C-S', 'C=S', 'S-S', 'O-S', 'O=S', 'O=S=O' taken from http://hdl.handle.net/1721.1/98155 (both for # 'CCSD(T)-F12/cc-pVDZ-F12' and 'CCSD(T)-F12/cc-pVTZ-F12') "LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')": { @@ -413,7 +1341,492 @@ } # Melius-type bond additivity correction parameters -mbac = {} +mbac = { + + "LevelOfTheory(method='g4mp2',software='gaussian')": { + 'atom_corr': { + 'Br': 1.6795474164342425, + 'C': -4.721264177726187, + 'Cl': 2.2251106137514944, + 'F': 3.140480049444322, + 'H': 2.3368994162121344, + 'N': 1.5379267546833455, + 'O': 1.3444675346991646, + 'S': -4.999999999999999 + }, + 'bond_corr_length': { + 'Br': 0.0419830329324976, + 'C': 281.8093261273623, + 'Cl': 11.022665457144216, + 'F': 79.26636943866832, + 'H': 1.0015414394192909e-28, + 'N': 67.41843251490016, + 'O': 49.98196827563946, + 'S': 277.5187626482565 + }, + 'bond_corr_neighbor': { + 'Br': 0.0690297251907581, + 'C': -0.07371769879076032, + 'Cl': -0.0012950904153104224, + 'F': -0.6928930669874214, + 'H': 0.3572341144930994, + 'N': -0.07174419499469994, + 'O': -0.05553288598146243, + 'S': 0.08758123770827075 + }, + 'mol_corr': 1.8342316810641555 + }, + + "LevelOfTheory(method='g4',software='gaussian')": { + 'atom_corr': { + 'Br': 0.77328567273958, + 'C': -1.6463959002605126, + 'Cl': 1.1054429405450232, + 'F': 0.8778738490945861, + 'H': 1.3517790233264269, + 'N': 0.35889103807966427, + 'O': 1.6354511249333017, + 'S': -4.999999999999999 + }, + 'bond_corr_length': { + 'Br': 8.990213112015066e-12, + 'C': 47.265474086990125, + 'Cl': 1.58805807944719e-31, + 'F': 12.632180661217571, + 'H': 8.277294198050878, + 'N': 61.41956996292669, + 'O': 3.580293577310458e-34, + 'S': 1.6728049880704847e-30 + }, + 'bond_corr_neighbor': { + 'Br': -0.03759019129819833, + 'C': -0.021503811272422565, + 'Cl': -0.08783806817578503, + 'F': -0.043267363845327055, + 'H': -0.09223206113407346, + 'N': -0.11169545287569378, + 'O': -0.030217866163807883, + 'S': 0.010020655850364192 + }, + 'mol_corr': 0.9017231957745059 + }, + + "LevelOfTheory(method='cbs4m',software='gaussian')": { + 'atom_corr': { + 'Br': -0.45936735986487687, + 'C': -4.999999999999999, + 'Cl': 0.35357661024032816, + 'F': 2.6240259614683694, + 'H': 1.44739960162005, + 'N': -1.6877820321211925, + 'O': 4.9999999999999964, + 'S': -4.999999999999999 + }, + 'bond_corr_length': { + 'Br': 2.521052915615763e-14, + 'C': 164.7022562639509, + 'Cl': 5.534797767513232, + 'F': 2.699632842541142e-16, + 'H': 15.35937885979348, + 'N': 239.05669081332627, + 'O': 1.5620353997152334e-20, + 'S': 3.2076585021064306e-16 + }, + 'bond_corr_neighbor': { + 'Br': -0.9999999999999999, + 'C': -0.15153131157662345, + 'Cl': -0.44236714628493246, + 'F': -0.3944282826506333, + 'H': 0.15437800650419004, + 'N': -0.524345452447451, + 'O': -0.2782302847005712, + 'S': -0.1957159754574828 + }, + 'mol_corr': 1.84946622681147 + }, + + "LevelOfTheory(method='rocbsqb3',software='gaussian')": { + 'atom_corr': { + 'Br': 0.03904036302423157, + 'C': -1.3801052332379025, + 'Cl': 2.42678566597755, + 'F': -0.1055749728840959, + 'H': 1.8886550116298348, + 'N': 1.4721207316882416, + 'O': 0.9571012501600816, + 'S': -4.999999999999999 + }, + 'bond_corr_length': { + 'Br': 6.4548107079360985e-31, + 'C': 8.551648007629591, + 'Cl': 2.6700375750356007e-28, + 'F': 6.1785242624262615, + 'H': 0.27319280179792965, + 'N': 5.063721741414111, + 'O': 228.4002136125473, + 'S': 176.21550490582194 + }, + 'bond_corr_neighbor': { + 'Br': -0.26072964068001553, + 'C': 0.0013981279959048665, + 'Cl': -0.98895512854525, + 'F': 0.06585311430355327, + 'H': -0.012659727460053132, + 'N': -0.07257068897508039, + 'O': -0.21274805361406704, + 'S': -0.1675406902054009 + }, + 'mol_corr': 1.664152034704295 + }, + + "LevelOfTheory(method='cbsqb3g16',software='gaussian')": { + 'atom_corr': { + 'Br': 0.5275236545716968, + 'C': -0.778349613698517, + 'Cl': 0.5095468987811098, + 'F': 0.08422969487212331, + 'H': 2.298632906029517, + 'N': 2.5156935450003015, + 'O': 1.4588176578099539, + 'S': -4.999999999999999 + }, + 'bond_corr_length': { + 'Br': 15.082475061792683, + 'C': 0.013914153770356787, + 'Cl': 721.5520544311005, + 'F': 116.78143487893, + 'H': 1.3056531331525259e-33, + 'N': 0.045530063175575966, + 'O': 66.0935121318476, + 'S': 269.1423737878212 + }, + 'bond_corr_neighbor': { + 'Br': -0.5622737658858206, + 'C': 0.004962705097018097, + 'Cl': -0.13542638546239308, + 'F': 0.11471485966686902, + 'H': -0.05944518020767458, + 'N': -0.07081786354408613, + 'O': -0.07595287199840974, + 'S': -0.048573809298618986 + }, + 'mol_corr': 2.242717518833283 + }, + + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',)))": { + 'atom_corr': { + 'Br': -1.150753507340495, + 'C': -0.8040011721434682, + 'Cl': -0.7786714015490848, + 'H': -0.1610651059581168, + 'N': -1.8658882153945768, + 'O': 0.3538423919890405, + 'S': -2.9020771837491823 + }, + 'bond_corr_length': { + 'Br': 1961.0976436215374, + 'C': 202.27005569815617, + 'Cl': 228.4560331625716, + 'H': 0.36610444730409564, + 'N': 53.182965731803016, + 'O': 24.595847582555724, + 'S': 2230.286563373731 + }, + 'bond_corr_neighbor': { + 'Br': -0.22693593653362212, + 'C': 0.011181659018191582, + 'Cl': 0.14404875714141083, + 'H': -0.12731233800275885, + 'N': 0.1825908685494787, + 'O': 0.12616949153596407, + 'S': 0.1161616289037561 + }, + 'mol_corr': -0.4487396083184329 + }, + + "LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem')": { + 'atom_corr': { + 'Br': -1.2994941498489196, + 'C': 1.485589630298389, + 'Cl': -0.885497073736691, + 'H': -1.277975959905759, + 'N': -1.3381571569260102, + 'O': -1.4810010154090956, + 'S': -0.9448929015832052 + }, + 'bond_corr_length': { + 'Br': 1840.421180262182, + 'C': 3.364621581449355, + 'Cl': 93.3859593172456, + 'H': 3.227837776164252, + 'N': 17.346752846534777, + 'O': 150.1005669526723, + 'S': 329.8957846521883 + }, + 'bond_corr_neighbor': { + 'Br': 0.14354691695386906, + 'C': -0.04852442504083006, + 'Cl': -0.007011907639231679, + 'H': 0.09120540077765624, + 'N': -0.19375527951006943, + 'O': -0.04698250213294315, + 'S': -0.09827674794826893 + }, + 'mol_corr': -0.8364492191467792 + }, + + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',)))": { + 'atom_corr': { + 'C': -1.416920566293708, + 'Cl': -0.4200559299675974, + 'F': -0.2993477558592458, + 'H': -0.600459687190157, + 'N': -0.7476120199894484, + 'O': 0.6801789919340411, + 'S': -0.9373017954157762 + }, + 'bond_corr_length': { + 'C': 77.50625137536059, + 'Cl': 63.531108990774214, + 'F': 7.612715257261074e-17, + 'H': 1.176870012661965, + 'N': 6.953591468748732, + 'O': 1.177890858065914e-17, + 'S': 700.8342186840581 + }, + 'bond_corr_neighbor': { + 'C': -0.0356621803391651, + 'Cl': -0.046233300650657234, + 'F': -0.026152571967311487, + 'H': 0.12578893100791433, + 'N': -0.002803669157031435, + 'O': -0.05988253241309233, + 'S': -0.1349775614811328 + }, + 'mol_corr': -0.5762389263082766 + }, + + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',)))": { + 'atom_corr': { + 'C': -0.13618588897638187, + 'Cl': -1.0202909242030385, + 'F': -1.310938248692034, + 'H': -0.8863475219299282, + 'N': -1.802329701164756, + 'O': -0.5939237246646104, + 'S': -0.21597431861839964 + }, + 'bond_corr_length': { + 'C': 1.1236131324991416, + 'Cl': 9.250484012840152, + 'F': 130.9730937067238, + 'H': 0.34412298658240625, + 'N': 10.580584596772654, + 'O': 97.32054526429285, + 'S': 8.963262765640016e-37 + }, + 'bond_corr_neighbor': { + 'C': 0.0010750106772896397, + 'Cl': -0.043617241563568034, + 'F': 0.10313508761471367, + 'H': 0.003313809586782813, + 'N': 0.07321134185228698, + 'O': 0.034284973076121925, + 'S': -0.1596291616167065 + }, + 'mol_corr': -1.2892400629268028 + }, + + "LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian')": { + 'atom_corr': { + 'Br': -2.871729911568782, + 'C': -1.3419167625995925, + 'Cl': -2.9651214556544656, + 'H': -3.114980999128395, + 'N': -4.924326298384489, + 'O': -4.999999999999999, + 'S': -3.3925874022291898 + }, + 'bond_corr_length': { + 'Br': 2631.9637073123527, + 'C': 63.738365607463365, + 'Cl': 581.2291799334001, + 'H': 19.208130319016973, + 'N': 23.89697799951957, + 'O': 260.0614872024786, + 'S': 792.781184185199 + }, + 'bond_corr_neighbor': { + 'Br': 0.22065107274594775, + 'C': 0.09705844364422887, + 'Cl': 0.3473967982906402, + 'H': 0.0061635645102511944, + 'N': -0.10776324055195008, + 'O': 0.1445617604626904, + 'S': 0.11500345710920869 + }, + 'mol_corr': -2.5980867963328214 + }, + + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',)))": { + 'atom_corr': { + 'C': -1.1303244112178317, + 'Cl': -0.6916868408502033, + 'F': -0.5472566236302432, + 'H': -0.5668743519282876, + 'N': -1.2943080692710867, + 'O': 0.3414764655701705, + 'S': -2.039105925103035 + }, + 'bond_corr_length': { + 'C': 63.448757861684975, + 'Cl': 3.4201559481603134e-21, + 'F': 1.4492621129066053e-25, + 'H': 0.032837915485316886, + 'N': 6.455481215190162, + 'O': 5.098389438242963e-29, + 'S': 703.5308421980434 + }, + 'bond_corr_neighbor': { + 'C': -0.013449553939336986, + 'Cl': -0.06782548501870386, + 'F': 0.05931201643106704, + 'H': 0.06513467634802346, + 'N': 0.05192633216797187, + 'O': 0.036407584364074555, + 'S': -0.1735290682409047 + }, + 'mol_corr': -1.034988562496322 + }, + + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',)))": { + 'atom_corr': { + 'C': -0.3821870761810326, + 'Cl': -0.5635119135371978, + 'F': -1.2161685479466757, + 'H': -0.5486956411113301, + 'N': -1.3844264459694926, + 'O': -0.42173634712354335, + 'S': -0.5977405924400462 + }, + 'bond_corr_length': { + 'C': 2.5499355433408896e-20, + 'Cl': 7.167682714394459, + 'F': 115.84884251044593, + 'H': 0.020872501855810188, + 'N': 7.80750691722819, + 'O': 80.83435781994227, + 'S': 10.317954375843414 + }, + 'bond_corr_neighbor': { + 'C': -0.01831237685033945, + 'Cl': -0.12201701986677872, + 'F': 0.02667428939998246, + 'H': 0.03065782957509031, + 'N': 0.004004157940874455, + 'O': -0.037794888079462276, + 'S': -0.13845488076414272 + }, + 'mol_corr': -0.9282505817816508 + }, + + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',)))": { + 'atom_corr': { + 'Br': -1.1208142416454387, + 'C': -0.759761984637026, + 'Cl': -0.7439329234009516, + 'H': -0.1328201787596902, + 'N': -1.7703648929488864, + 'O': 0.2718273230223588, + 'S': -2.680641023581836 + }, + 'bond_corr_length': { + 'Br': 2006.080088146316, + 'C': 200.59527224856626, + 'Cl': 192.1573909145208, + 'H': 0.11433624891972258, + 'N': 50.416479624122466, + 'O': 24.554651180154544, + 'S': 2002.4888301520427 + }, + 'bond_corr_neighbor': { + 'Br': -0.24521615999188243, + 'C': 0.0096556232345116, + 'Cl': 0.14278739102392546, + 'H': -0.09382231088482801, + 'N': 0.16647480979372034, + 'O': 0.11044912260118399, + 'S': 0.10757092771071239 + }, + 'mol_corr': -0.4710263534748382 + }, + + "LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian')": { + 'atom_corr': { + 'Br': -3.500404614452807, + 'C': 0.6043384108781988, + 'Cl': -2.2199867323856046, + 'H': -2.697298969939275, + 'N': -4.813583567105453, + 'O': -3.705141560518769, + 'S': -2.0470365288143086 + }, + 'bond_corr_length': { + 'Br': 3855.3219992167105, + 'C': 5.265929765122098, + 'Cl': 395.15445737554194, + 'H': 7.004552459950368, + 'N': 5.842909193095168, + 'O': 193.62341632004774, + 'S': 346.55692844813734 + }, + 'bond_corr_neighbor': { + 'Br': 0.7022794185349223, + 'C': -0.0675116935249027, + 'Cl': 0.2542743481491643, + 'H': 0.049067908864623394, + 'N': -0.24464250898424794, + 'O': 0.15899890845973066, + 'S': -0.02495699084856554 + }, + 'mol_corr': -3.045051588951062 + }, + + "LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem')": { + 'atom_corr': { + 'Br': -1.2684797610740068, + 'C': -0.4174257352393245, + 'Cl': -0.9661365064678925, + 'F': -2.7269618018691286, + 'H': -0.8200512641588867, + 'N': -1.9268795831605057, + 'O': -1.2065799989531332, + 'S': -1.4981603387204314 + }, + 'bond_corr_length': { + 'Br': 1080.374675861722, + 'C': 0.9866591151048302, + 'Cl': 14.168290439224558, + 'F': 53.677336144261815, + 'H': 0.10560986920930937, + 'N': 7.102031391504367, + 'O': 116.712690311844, + 'S': 282.9043317540571 + }, + 'bond_corr_neighbor': { + 'Br': 0.0646368151807638, + 'C': -0.04831303352995286, + 'Cl': 0.014147411281693778, + 'F': 0.05343762573411219, + 'H': 0.011152914014086364, + 'N': -0.23350242741116362, + 'O': -0.10294376619330678, + 'S': -0.07865422498372374 + }, + 'mol_corr': -1.4470179217148968 + }, + +} # Frequency scale factors @@ -438,6 +1851,7 @@ "LevelOfTheory(method='b3lyp',basis='6311g(d,p)')": 0.967, # [2] "LevelOfTheory(method='b3lyp',basis='6311+g(3df,2p)')": 0.967, # [2] "LevelOfTheory(method='b3lyp',basis='6311+g(3df,2pd)')": 0.970, # [2] + "LevelOfTheory(method='b3lyp-d3bj',basis='def2-tzvp')": 0.999, # [4] "LevelOfTheory(method='m062x',basis='631g(d,p)')": 0.952, # [2] "LevelOfTheory(method='m062x',basis='631+g(d,p)')": 0.979, # [3] "LevelOfTheory(method='m062x',basis='6311+g(d,p)')": 0.983, # [3] @@ -453,6 +1867,7 @@ "LevelOfTheory(method='wb97xd',basis='6311++g(d,p)',software='gaussian')": 0.988, # [4] "LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian')": 0.988, # [4] "LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian')": 0.986, # [4] + "LevelOfTheory(method='wb97mv',basis='def2tzvp')": 1.001, # [4] "LevelOfTheory(method='wb97mv',basis='def2tzvpd')": 1.002, # [4] "LevelOfTheory(method='apfd',basis='def2tzvp')": 0.993, # [4] "LevelOfTheory(method='apfd',basis='def2tzvpp')": 0.992, # [4] @@ -477,4 +1892,9 @@ "LevelOfTheory(method='ccsd(t)f12',basis='augccpvdz')": 0.997, # [3], taken as 'CCSD(T)/cc-pVDZ' "LevelOfTheory(method='ccsd(t)f12',basis='augccpvtz')": 0.998, # [3], taken as CCSD(T)-F12a/cc-pVTZ-F12 "LevelOfTheory(method='ccsd(t)f12',basis='augccpvqz')": 0.998, # [3], taken as 'CCSD(T)-F12b/VQZF12//CCSD(T)-F12a/TZF' + "LevelOfTheory(method='cbs4m',software='gaussian')": 0.917 * 1.014, # [5], the 0.917 value is the ZPE scale factor of CBS-4M + "LevelOfTheory(method='g4',software='gaussian')": 0.985 * 1.014, # [5], the 0.985 value is the ZPE scale factor of G4 + "LevelOfTheory(method='g4mp2',software='gaussian')": 0.985 * 1.014, # [5], the 0.985 value is the ZPE scale factor of G4mp2 + "LevelOfTheory(method='rocbsqb3',software='gaussian')": 0.99 * 1.014, # [5], the 0.99 value is the ZPE scale factor of ROCBS-QB3"LevelOfTheory(method='rocbsqb3')": 0.99 * 1.014, # [5], the 0.99 value is the ZPE scale factor of ROCBS-QB3 + "LevelOfTheory(method='cbsqb3g16',software='gaussian')": 0.99 * 1.014, # [5], the 0.99 value is the ZPE scale factor of CBS-QB3 } diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 49f725b38c..9d57fb1513 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -5,13 +5,455 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.50735900142238 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1730442229 + - -0.6596028169 + - -0.0 + - - 0.5865048061 + - 0.1884634825 + - 0.0 + - - -0.5865048061 + - -0.1884634825 + - 0.0 + - - -1.1730442229 + - 0.6596028169 + - -0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.92719998138792 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1730442229 + - -0.6596028169 + - -0.0 + - - 0.5865048061 + - 0.1884634825 + - 0.0 + - - -0.5865048061 + - -0.1884634825 + - 0.0 + - - -1.1730442229 + - 0.6596028169 + - -0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.32368242106043 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1730442229 + - -0.6596028169 + - -0.0 + - - 0.5865048061 + - 0.1884634825 + - 0.0 + - - -0.5865048061 + - -0.1884634825 + - 0.0 + - - -1.1730442229 + - 0.6596028169 + - -0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.35547833813565 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1730442229 + - -0.6596028169 + - -0.0 + - - 0.5865048061 + - 0.1884634825 + - 0.0 + - - -0.5865048061 + - -0.1884634825 + - 0.0 + - - -1.1730442229 + - 0.6596028169 + - -0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.47466091406073 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.177339 + - -0.662964 + - 0.0 + - - 0.586291 + - 0.190287 + - 0.0 + - - -0.586291 + - -0.190287 + - 0.0 + - - -1.177339 + - 0.662964 + - 0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.53000981324567 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.173306 + - -0.659512 + - 0.0 + - - 0.585854 + - 0.187778 + - 0.0 + - - -0.585854 + - -0.187778 + - 0.0 + - - -1.173306 + - 0.659512 + - 0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.21834966137405 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.177801 + - -0.661835 + - 0.0 + - - 0.588271 + - 0.188147 + - 0.0 + - - -0.588271 + - -0.188147 + - 0.0 + - - -1.177801 + - 0.661835 + - 0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.0433258512919 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.184816 + - -0.657973 + - -0.0 + - - 0.594201 + - 0.17445 + - 0.0 + - - -0.594201 + - -0.17445 + - 0.0 + - - -1.184816 + - 0.657973 + - -0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.384418713576075 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.175547 + - -0.661988 + - -0.0 + - - 0.590111 + - 0.191579 + - -0.0 + - - -0.590111 + - -0.191579 + - 0.0 + - - -1.175547 + - 0.661988 + - 0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.2893038505285 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.177457 + - -0.663408 + - -0.0 + - - 0.590376 + - 0.192356 + - 0.0 + - - -0.590376 + - -0.192356 + - 0.0 + - - -1.177457 + - 0.663408 + - -0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.64908506871901 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.177457 + - -0.663408 + - -0.0 + - - 0.590376 + - 0.192356 + - 0.0 + - - -0.590376 + - -0.192356 + - 0.0 + - - -1.177457 + - 0.663408 + - -0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.34136725603481 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.175561 + - -0.661995 + - 0.0 + - - 0.590112 + - 0.191577 + - -0.0 + - - -0.590112 + - -0.191577 + - -0.0 + - - -1.175561 + - 0.661995 + - 0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.15159375859204 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1715323602 + - -0.6614383827 + - -0.0 + - - 0.5868374068 + - 0.1886373999 + - 0.0 + - - -0.5868374068 + - -0.1886373999 + - 0.0 + - - -1.1715323602 + - 0.6614383827 + - -0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.86511081185379 + value: 46.308597725583446 class: ThermoData xyz_dict: coords: @@ -39,6 +481,40 @@ calculated_data: - N - N - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.26902726885248 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.173306 + - -0.659512 + - 0.0 + - - 0.585854 + - 0.187778 + - 0.0 + - - -0.585854 + - -0.187778 + - 0.0 + - - -1.173306 + - 0.659512 + - 0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index 2b8902d62f..3c27b2ca19 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -11,13 +11,426 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.009912942767215 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1838140816 + - -0.1872417005 + - -0.0320270848 + - - -0.0934385042 + - 0.4746567349 + - 0.1276855821 + - - -1.2477529659 + - -0.2520396478 + - -0.075347621 + - - 1.3625336034 + - -0.5222112089 + - -1.0603757763 + - - 1.2168325627 + - -1.061499438 + - 0.6192905411 + - - 1.9869267232 + - 0.4846724903 + - 0.266153164 + - - -0.1191367086 + - 1.4200348882 + - -0.2194129818 + - - -2.1826033478 + - 0.2863363039 + - -0.0636222346 + - - -1.2268499981 + - -1.2942420904 + - 0.2084164479 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.228844562998496 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1838140816 + - -0.1872417005 + - -0.0320270848 + - - -0.0934385042 + - 0.4746567349 + - 0.1276855821 + - - -1.2477529659 + - -0.2520396478 + - -0.075347621 + - - 1.3625336034 + - -0.5222112089 + - -1.0603757763 + - - 1.2168325627 + - -1.061499438 + - 0.6192905411 + - - 1.9869267232 + - 0.4846724903 + - 0.266153164 + - - -0.1191367086 + - 1.4200348882 + - -0.2194129818 + - - -2.1826033478 + - 0.2863363039 + - -0.0636222346 + - - -1.2268499981 + - -1.2942420904 + - 0.2084164479 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.870373814793126 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1838140816 + - -0.1872417005 + - -0.0320270848 + - - -0.0934385042 + - 0.4746567349 + - 0.1276855821 + - - -1.2477529659 + - -0.2520396478 + - -0.075347621 + - - 1.3625336034 + - -0.5222112089 + - -1.0603757763 + - - 1.2168325627 + - -1.061499438 + - 0.6192905411 + - - 1.9869267232 + - 0.4846724903 + - 0.266153164 + - - -0.1191367086 + - 1.4200348882 + - -0.2194129818 + - - -2.1826033478 + - 0.2863363039 + - -0.0636222346 + - - -1.2268499981 + - -1.2942420904 + - 0.2084164479 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.945589072995986 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1838140816 + - -0.1872417005 + - -0.0320270848 + - - -0.0934385042 + - 0.4746567349 + - 0.1276855821 + - - -1.2477529659 + - -0.2520396478 + - -0.075347621 + - - 1.3625336034 + - -0.5222112089 + - -1.0603757763 + - - 1.2168325627 + - -1.061499438 + - 0.6192905411 + - - 1.9869267232 + - 0.4846724903 + - 0.266153164 + - - -0.1191367086 + - 1.4200348882 + - -0.2194129818 + - - -2.1826033478 + - 0.2863363039 + - -0.0636222346 + - - -1.2268499981 + - -1.2942420904 + - 0.2084164479 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.414694689249835 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.185199 + - -0.183037 + - -0.03571 + - - -0.094647 + - 0.464049 + - 0.107624 + - - -1.25709 + - -0.258056 + - -0.098063 + - - 1.405702 + - -0.503143 + - -1.072981 + - - 1.217418 + - -1.080285 + - 0.602389 + - - 1.987779 + - 0.490005 + - 0.298391 + - - -0.120646 + - 1.415988 + - -0.239095 + - - -2.194394 + - 0.29941 + - -0.037681 + - - -1.248994 + - -1.296465 + - 0.245886 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.01430367667037 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.190921 + - -0.185533 + - -0.034084 + - - -0.09644 + - 0.468786 + - 0.130626 + - - -1.256874 + - -0.259475 + - -0.097617 + - - 1.387786 + - -0.502339 + - -1.069192 + - - 1.225588 + - -1.074568 + - 0.601625 + - - 1.989259 + - 0.486698 + - 0.28694 + - - -0.120182 + - 1.410704 + - -0.235289 + - - -2.187661 + - 0.292144 + - -0.056494 + - - -1.252071 + - -1.287951 + - 0.244244 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.00847126801354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1830607931 + - -0.1872974376 + - -0.0323381613 + - - -0.0933021208 + - 0.4756312921 + - 0.1302008329 + - - -1.247204914 + - -0.2523492793 + - -0.0771727018 + - - 1.3609753661 + - -0.5229514861 + - -1.0607263537 + - - 1.2159700255 + - -1.0617797556 + - 0.6188721816 + - - 1.9873800108 + - 0.4836405342 + - 0.2654592619 + - - -0.1184476556 + - 1.4169872065 + - -0.2280976518 + - - -2.1821102701 + - 0.2861633221 + - -0.0602766116 + - - -1.2257879055 + - -1.2935985644 + - 0.2104285219 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.53103021436058 + value: 34.293310971144265 class: ThermoData xyz_dict: coords: @@ -70,6 +483,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.24577985511759 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.183659 + - -0.185726 + - -0.033136 + - - -0.093581 + - 0.469927 + - 0.121289 + - - -1.248889 + - -0.255062 + - -0.086858 + - - 1.376637 + - -0.509004 + - -1.064061 + - - 1.213643 + - -1.068478 + - 0.608585 + - - 1.983178 + - 0.485065 + - 0.281338 + - - -0.118583 + - 1.412398 + - -0.230751 + - - -2.181597 + - 0.28983 + - -0.052717 + - - -1.234142 + - -1.290484 + - 0.227073 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index caba7f147c..29f1143d67 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -20,13 +20,1430 @@ adjacency_list: | 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {7,S} calculated_data: + ? 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H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.50545075588146 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.577114409 + - -0.4956167039 + - 0.0046452684 + - - 1.2423634062 + - 0.6347623913 + - 0.4341968718 + - - 0.0022645949 + - 0.1504057629 + - -0.8039874667 + - - -1.2151546276 + - 1.0640185006 + - -0.6428235025 + - - -2.0038325764 + - 0.4632522754 + - 0.5350015665 + - - -1.5798804683 + - -1.0232650561 + - 0.6115505211 + - - -0.5932078694 + - -1.2341504987 + - -0.5478528312 + - - 2.8682991674 + - -0.3722303476 + - -1.0386385467 + - - 2.3085387726 + - -1.5344676427 + - 0.1902571879 + - - 3.4263308881 + - -0.2403400299 + - 0.6360806491 + - - 0.4625209914 + - 0.2392390703 + - -1.7897083672 + - - -1.8047886248 + - 1.0099221566 + - -1.5612030838 + - - -0.9414677607 + - 2.1082907455 + - 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H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index c22537aa78..e95105fb93 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -13,13 +13,975 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.95931830749007 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8112080904 + - -0.5538418082 + - 0.2596124159 + - - 0.9379615325 + - 0.4392593564 + - -0.4905406664 + - - -0.7082575792 + - 0.6783094368 + - 0.2193537927 + - - -1.4407965018 + - -0.9290274233 + - -0.1384615736 + - - 1.9382958816 + - -0.2475109117 + - 1.2978688762 + - - 2.796996313 + - -0.6223198531 + - -0.2048339915 + - - 1.3736762081 + - -1.552454952 + - 0.2529628127 + - - 0.8240625648 + - 0.1510948298 + - -1.5378002544 + - - 1.3914591883 + - 1.4312162405 + - -0.4803831133 + - - -1.4028206522 + - -1.1421506994 + - -1.2068655822 + - - -0.9560668563 + - -1.73048545 + - 0.4159173083 + - - -2.483720107 + - -0.8786809434 + - 0.1698122054 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.758405141162314 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8112080904 + - -0.5538418082 + - 0.2596124159 + - - 0.9379615325 + - 0.4392593564 + - -0.4905406664 + - - -0.7082575792 + - 0.6783094368 + - 0.2193537927 + - - -1.4407965018 + - -0.9290274233 + - -0.1384615736 + - - 1.9382958816 + - -0.2475109117 + - 1.2978688762 + - - 2.796996313 + - -0.6223198531 + - -0.2048339915 + - - 1.3736762081 + - -1.552454952 + - 0.2529628127 + - - 0.8240625648 + - 0.1510948298 + - -1.5378002544 + - - 1.3914591883 + - 1.4312162405 + - -0.4803831133 + - - -1.4028206522 + - -1.1421506994 + - -1.2068655822 + - - -0.9560668563 + - -1.73048545 + - 0.4159173083 + - - -2.483720107 + - -0.8786809434 + - 0.1698122054 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.079245030296178 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8112080904 + - -0.5538418082 + - 0.2596124159 + - - 0.9379615325 + - 0.4392593564 + - -0.4905406664 + - - -0.7082575792 + - 0.6783094368 + - 0.2193537927 + - - -1.4407965018 + - -0.9290274233 + - -0.1384615736 + - - 1.9382958816 + - -0.2475109117 + - 1.2978688762 + - - 2.796996313 + - -0.6223198531 + - -0.2048339915 + - - 1.3736762081 + - -1.552454952 + - 0.2529628127 + - - 0.8240625648 + - 0.1510948298 + - -1.5378002544 + - - 1.3914591883 + - 1.4312162405 + - -0.4803831133 + - - -1.4028206522 + - -1.1421506994 + - -1.2068655822 + - - -0.9560668563 + - -1.73048545 + - 0.4159173083 + - - -2.483720107 + - -0.8786809434 + - 0.1698122054 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.623110993742408 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8112080904 + - -0.5538418082 + - 0.2596124159 + - - 0.9379615325 + - 0.4392593564 + - -0.4905406664 + - - -0.7082575792 + - 0.6783094368 + - 0.2193537927 + - - -1.4407965018 + - -0.9290274233 + - -0.1384615736 + - - 1.9382958816 + - -0.2475109117 + - 1.2978688762 + - - 2.796996313 + - -0.6223198531 + - -0.2048339915 + - - 1.3736762081 + - -1.552454952 + - 0.2529628127 + - - 0.8240625648 + - 0.1510948298 + - -1.5378002544 + - - 1.3914591883 + - 1.4312162405 + - -0.4803831133 + - - -1.4028206522 + - -1.1421506994 + - -1.2068655822 + - - -0.9560668563 + - -1.73048545 + - 0.4159173083 + - - -2.483720107 + - -0.8786809434 + - 0.1698122054 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.305587972585206 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.831111 + - -0.548555 + - 0.263709 + - - 0.946155 + - 0.434028 + - -0.490203 + - - -0.711244 + - 0.675853 + - 0.217374 + - - -1.465525 + - -0.92847 + - -0.141527 + - - 1.948401 + - -0.243977 + - 1.313931 + - - 2.830188 + - -0.600133 + - -0.19688 + - - 1.410021 + - -1.565227 + - 0.251347 + - - 0.839345 + - 0.142457 + - -1.547956 + - - 1.394132 + - 1.43961 + - -0.484458 + - - -1.450036 + - -1.144031 + - -1.22063 + - - -0.978484 + - -1.749235 + - 0.40468 + - - -2.512064 + - -0.868914 + - 0.187255 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.148468542193944 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.816314 + - -0.554335 + - 0.25576 + - - 0.94112 + - 0.439168 + - -0.491597 + - - -0.710884 + - 0.677558 + - 0.206389 + - - -1.449594 + - -0.929625 + - -0.133776 + - - 1.929737 + - -0.262099 + - 1.300172 + - - 2.80812 + - -0.603892 + - -0.199498 + - - 1.391928 + - -1.559012 + - 0.229484 + - - 0.836632 + - 0.156069 + - -1.541507 + - - 1.391186 + - 1.43311 + - -0.472254 + - - -1.405766 + - -1.159688 + - -1.199104 + - - -0.972243 + - -1.726407 + - 0.435635 + - - -2.494552 + - -0.867439 + - 0.166938 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.087336082230843 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.825205 + - -0.551782 + - 0.26009 + - - 0.947784 + - 0.438829 + - -0.492493 + - - -0.713349 + - 0.679335 + - 0.213614 + - - -1.460675 + - -0.933862 + - -0.138697 + - - 1.942783 + - -0.251474 + - 1.301698 + - - 2.816124 + - -0.607806 + - -0.197962 + - - 1.398719 + - -1.555544 + - 0.244493 + - - 0.838319 + - 0.151149 + - -1.540637 + - - 1.393942 + - 1.4346 + - -0.477965 + - - -1.428137 + - -1.151364 + - -1.206987 + - - -0.976964 + - -1.736396 + - 0.416472 + - - -2.501754 + - -0.872277 + - 0.175015 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.34983842218679 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.845009 + - -0.548435 + - 0.275919 + - - 0.942884 + - 0.432492 + - -0.494027 + - - -0.705771 + - 0.662325 + - 0.240804 + - - -1.476728 + - -0.931377 + - -0.152535 + - - 1.971047 + - -0.219389 + - 1.299513 + - - 2.82125 + - -0.604311 + - -0.194583 + - - 1.420839 + - -1.544801 + - 0.286406 + - - 0.828798 + - 0.119349 + - -1.524416 + - - 1.393457 + - 1.417273 + - -0.501093 + - - -1.473721 + - -1.106293 + - -1.220423 + - - -0.982529 + - -1.749225 + - 0.352259 + - - -2.502536 + - -0.884201 + - 0.18882 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.865839577849297 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.850008 + - -0.545779 + - 0.26946 + - - 0.954884 + - 0.430796 + - -0.48994 + - - -0.715875 + - 0.670918 + - 0.222089 + - - -1.487235 + - -0.937377 + - -0.14988 + - - 1.976926 + - -0.231964 + - 1.307712 + - - 2.838857 + - -0.597147 + - -0.198112 + - - 1.435166 + - -1.556568 + - 0.271199 + - - 0.842137 + - 0.135548 + - -1.537049 + - - 1.390865 + - 1.432944 + - -0.485524 + - - -1.479357 + - -1.134431 + - -1.22384 + - - -1.001846 + - -1.75506 + - 0.384155 + - - -2.522532 + - -0.868471 + - 0.186372 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.699289435148422 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.846596 + - -0.546531 + - 0.269161 + - - 0.953161 + - 0.433174 + - -0.489529 + - - -0.716081 + - 0.672405 + - 0.221022 + - - -1.483531 + - -0.936368 + - -0.148806 + - - 1.97624 + - -0.233089 + - 1.308536 + - - 2.835222 + - -0.602238 + - -0.201099 + - - 1.426186 + - -1.556517 + - 0.271365 + - - 0.842024 + - 0.137773 + - -1.538208 + - - 1.391302 + - 1.435809 + - -0.484703 + - - -1.472404 + - -1.136888 + - -1.223517 + - - -0.995859 + - -1.753785 + - 0.386688 + - - -2.52086 + - -0.870337 + - 0.185732 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.947822346992943 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.846596 + - -0.546531 + - 0.269161 + - - 0.953161 + - 0.433174 + - -0.489529 + - - -0.716081 + - 0.672405 + - 0.221022 + - - -1.483531 + - -0.936368 + - -0.148806 + - - 1.97624 + - -0.233089 + - 1.308536 + - - 2.835222 + - -0.602238 + - -0.201099 + - - 1.426186 + - -1.556517 + - 0.271365 + - - 0.842024 + - 0.137773 + - -1.538208 + - - 1.391302 + - 1.435809 + - -0.484703 + - - -1.472404 + - -1.136888 + - -1.223517 + - - -0.995859 + - -1.753785 + - 0.386688 + - - -2.52086 + - -0.870337 + - 0.185732 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.551847475016448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.850006 + - -0.545846 + - 0.269615 + - - 0.954963 + - 0.430722 + - -0.489898 + - - -0.715816 + - 0.670978 + - 0.221988 + - - -1.487293 + - -0.937267 + - -0.150027 + - - 1.976756 + - -0.232047 + - 1.307892 + - - 2.838929 + - -0.597172 + - -0.197804 + - - 1.435193 + - -1.556651 + - 0.271264 + - - 0.842242 + - 0.135394 + - -1.536986 + - - 1.390994 + - 1.432849 + - -0.48554 + - - -1.478784 + - -1.134585 + - -1.223936 + - - -1.002407 + - -1.754913 + - 0.384515 + - - -2.522785 + - -0.868052 + - 0.185559 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.411515505828588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8104371454 + - -0.5543603106 + - 0.259321061 + - - 0.9380298351 + - 0.4402487629 + - -0.489991724 + - - -0.7084798316 + - 0.6783894955 + - 0.2192314733 + - - -1.4396345546 + - -0.929534928 + - -0.1385347034 + - - 1.9326157604 + - -0.2516810093 + - 1.2992864198 + - - 2.7982147292 + - -0.6200183558 + - -0.2013148982 + - - 1.3740202027 + - -1.553445504 + - 0.2475288001 + - - 0.8260375688 + - 0.1545874387 + - -1.5382020875 + - - 1.3915758004 + - 1.4322348758 + - -0.4765900215 + - - -1.39197498 + - -1.147650736 + - -1.2056709747 + - - -0.9622472271 + - -1.7303672003 + - 0.423369332 + - - -2.4855591041 + - -0.8760125823 + - 0.1591220555 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.350719228460022 + value: -15.083215672060078 class: ThermoData xyz_dict: coords: @@ -87,6 +1049,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.475391333495283 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.816314 + - -0.554335 + - 0.25576 + - - 0.94112 + - 0.439168 + - -0.491597 + - - -0.710884 + - 0.677558 + - 0.206389 + - - -1.449594 + - -0.929625 + - -0.133776 + - - 1.929737 + - -0.262099 + - 1.300172 + - - 2.80812 + - -0.603892 + - -0.199498 + - - 1.391928 + - -1.559012 + - 0.229484 + - - 0.836632 + - 0.156069 + - -1.541507 + - - 1.391186 + - 1.43311 + - -0.472254 + - - -1.405766 + - -1.159688 + - -1.199104 + - - -0.972243 + - -1.726407 + - 0.435635 + - - -2.494552 + - -0.867439 + - 0.166938 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index dd92b5bace..999c5d8ae2 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -16,13 +16,1081 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? 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value: -69.79013618414393 + value: -69.1169046561257 class: ThermoData xyz_dict: coords: @@ -105,6 +1173,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.57503610313861 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.779342 + - 0.680455 + - -0.001445 + - - -0.47724 + - -0.038234 + - -0.318087 + - - -0.478965 + - -1.355634 + - 0.214832 + - - 0.730157 + - 0.677598 + - 0.264561 + - - 2.056329 + - 0.032229 + - -0.111712 + - - -1.916124 + - 0.75388 + - 1.07929 + - - -2.634807 + - 0.143756 + - -0.419461 + - - -1.780515 + - 1.687376 + - -0.423308 + - - -0.35435 + - -0.088923 + - -1.410401 + - - -1.227909 + - -1.831966 + - -0.145444 + - - 0.618111 + - 0.699327 + - 1.352852 + - - 0.708557 + - 1.715685 + - -0.078458 + - - 2.193559 + - 0.025339 + - -1.195859 + - - 2.894025 + - 0.576264 + - 0.327251 + - - 2.096928 + - -0.999008 + - 0.238105 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index 557bb3d06c..b438a1cdee 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -16,13 +16,1081 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.05560776532249 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.034413879 + - -0.6880983926 + - 0.069869543 + - - 1.293039132 + - 0.6111313382 + - 0.1598824496 + - - 0.0136669879 + - 0.8336056509 + - -0.1213615624 + - - -1.0109633692 + - -0.1581324876 + - -0.5865427447 + - - -2.1548614555 + - -0.3077440956 + - 0.4170840861 + - - 2.5025954534 + - -0.9279820642 + - 1.0270581144 + - - 1.3932426082 + - -1.5220811505 + - -0.2079512744 + - - 2.8392710513 + - -0.6223613288 + - -0.6659905995 + - - 1.8848034688 + - 1.4583360052 + - 0.4944343078 + - - -0.3593678552 + - 1.8466200526 + - 0.0108887506 + - - -1.4199504234 + - 0.1816192445 + - -1.5431996792 + - - -0.5558268328 + - -1.1305698218 + - -0.7755469501 + - - -2.6300783461 + - 0.6554058662 + - 0.612765758 + - - -2.92048554 + - -0.9898360775 + - 0.0455644241 + - - -1.7859746291 + - -0.6937228054 + - 1.3683865178 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.922528813735883 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.039531 + - -0.687298 + - 0.0687 + - - 1.29347 + - 0.607188 + - 0.155111 + - - 0.01437 + - 0.829665 + - -0.124937 + - - -1.015251 + - -0.157473 + - -0.584272 + - - -2.157668 + - -0.305605 + - 0.420955 + - - 2.484245 + - -0.93698 + - 1.03544 + - - 1.409333 + - -1.521456 + - -0.235988 + - - 2.863053 + - -0.608945 + - -0.64603 + - - 1.885275 + - 1.455792 + - 0.487176 + - - -0.35591 + - 1.844056 + - 0.005346 + - - -1.426159 + - 0.183318 + - -1.540108 + - - -0.565971 + - -1.133142 + - -0.773899 + - - -2.635451 + - 0.657278 + - 0.614581 + - - -2.92184 + - -0.990747 + - 0.050037 + - 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value: -5.8992898864015615 + value: -4.688345351406384 class: ThermoData xyz_dict: coords: @@ -105,6 +1173,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.1695814712147294 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.039531 + - -0.687298 + - 0.0687 + - - 1.29347 + - 0.607188 + - 0.155111 + - - 0.01437 + - 0.829665 + - -0.124937 + - - -1.015251 + - -0.157473 + - -0.584272 + - - -2.157668 + - -0.305605 + - 0.420955 + - - 2.484245 + - -0.93698 + - 1.03544 + - - 1.409333 + - -1.521456 + - -0.235988 + - - 2.863053 + - -0.608945 + - -0.64603 + - - 1.885275 + - 1.455792 + - 0.487176 + - - -0.35591 + - 1.844056 + - 0.005346 + - - -1.426159 + - 0.183318 + - -1.540108 + - - -0.565971 + - -1.133142 + - -0.773899 + - - -2.635451 + - 0.657278 + - 0.614581 + - - -2.92184 + - -0.990747 + - 0.050037 + - - -1.787502 + - 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.91754625746175 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3434386507 + - -0.2035145319 + - 0.0781710163 + - - 0.7505391674 + - 0.6591808408 + - -0.0469548703 + - - -0.4599567899 + - -0.2572204956 + - 0.0282264529 + - - -1.7754014636 + - 0.5109918036 + - -0.0396538553 + - - -2.9879684168 + - -0.4084804677 + - 0.0297995737 + - - 2.2035194074 + - -0.94620278 + - -1.0285676174 + - - 0.7344802761 + - 1.2544772492 + - -0.9602340844 + - - 0.7505280239 + - 1.3593690695 + - 0.7907300081 + - - -0.4172412829 + - -0.979988788 + - -0.7929989395 + - - -0.413734124 + - -0.8389423667 + - 0.9527618873 + - - -1.8070720312 + - 1.0945640256 + - -0.9648428582 + - - -1.813287999 + - 1.2346238656 + - 0.7803434986 + - - -2.9919103691 + - -0.9793044141 + - 0.9604047663 + - - -2.9830017678 + - -1.1232658982 + - -0.7954876782 + - - -3.920573528 + - 0.1540724601 + - -0.0213490488 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.074095597523367 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3434386507 + - -0.2035145319 + - 0.0781710163 + - - 0.7505391674 + - 0.6591808408 + - -0.0469548703 + - - -0.4599567899 + - -0.2572204956 + - 0.0282264529 + - - -1.7754014636 + - 0.5109918036 + - -0.0396538553 + - - -2.9879684168 + - -0.4084804677 + - 0.0297995737 + - - 2.2035194074 + - -0.94620278 + - -1.0285676174 + - - 0.7344802761 + - 1.2544772492 + - -0.9602340844 + - - 0.7505280239 + - 1.3593690695 + - 0.7907300081 + - - -0.4172412829 + - -0.979988788 + - -0.7929989395 + - - -0.413734124 + - -0.8389423667 + - 0.9527618873 + - - -1.8070720312 + - 1.0945640256 + - -0.9648428582 + - - -1.813287999 + - 1.2346238656 + - 0.7803434986 + - - -2.9919103691 + - -0.9793044141 + - 0.9604047663 + - - -2.9830017678 + - -1.1232658982 + - -0.7954876782 + - - -3.920573528 + - 0.1540724601 + - -0.0213490488 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.484654733251128 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.36107 + - -0.200671 + - 0.096083 + - - 0.757435 + - 0.653766 + - -0.052388 + - - -0.459321 + - -0.259856 + - 0.025713 + - - -1.780812 + - 0.504905 + - -0.036344 + - - -3.001416 + - -0.406256 + - 0.031995 + - - 2.254189 + - -0.935029 + - -1.030404 + - - 0.745642 + - 1.248945 + - -0.978643 + - - 0.752027 + - 1.372142 + - 0.782641 + - - -0.419359 + - -0.990953 + - -0.801245 + - - -0.408149 + - -0.849413 + - 0.956424 + - - -1.814847 + - 1.100357 + - -0.965277 + - - -1.816542 + - 1.234137 + - 0.791599 + - - -3.009831 + - -0.989384 + - 0.966287 + - - -3.010392 + - -1.122426 + - -0.804846 + - - -3.937338 + - 0.170095 + - -0.011248 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.303096133734702 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.349845 + - -0.194405 + - 0.085161 + - - 0.751365 + - 0.655839 + - -0.050933 + - - -0.460039 + - -0.260224 + - 0.025499 + - - -1.776719 + - 0.507512 + - -0.037618 + - - -2.992809 + - -0.406582 + - 0.031178 + - - 2.228384 + - -0.941506 + - -1.020221 + - - 0.737187 + - 1.245915 + - -0.968335 + - - 0.747028 + - 1.361823 + - 0.78221 + - - -0.420146 + - -0.981748 + - -0.797075 + - - -0.412549 + - -0.843417 + - 0.949164 + - - -1.810742 + - 1.094261 + - -0.960922 + - - -1.812995 + - 1.228621 + - 0.784952 + - - -2.997315 + - -0.98245 + - 0.959284 + - - -2.996204 + - -1.116726 + - 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H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.52459346257212 + value: -22.014709089336634 class: ThermoData xyz_dict: coords: @@ -105,6 +1262,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.689312135340895 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.349845 + - -0.194405 + - 0.085161 + - - 0.751365 + - 0.655839 + - -0.050933 + - - -0.460039 + - -0.260224 + - 0.025499 + - - -1.776719 + - 0.507512 + - -0.037618 + - - -2.992809 + - -0.406582 + - 0.031178 + - - 2.228384 + - -0.941506 + - -1.020221 + - - 0.737187 + - 1.245915 + - -0.968335 + - - 0.747028 + - 1.361823 + - 0.78221 + - - -0.420146 + - -0.981748 + - -0.797075 + - - -0.412549 + - -0.843417 + - 0.949164 + - - -1.810742 + - 1.094261 + - -0.960922 + - - -1.812995 + - 1.228621 + - 0.784952 + - - -2.997315 + - -0.98245 + - 0.959284 + - - -2.996204 + - -1.116726 + - -0.798839 + - - -3.921932 + - 0.163445 + - -0.013157 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 976726d8ca..4347c44108 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -13,13 +13,901 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.2803367560306485 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4341623737 + - -0.574278249 + - 1.75822e-05 + - - 0.6405420263 + - 0.7229588139 + - -2.54631e-05 + - - -0.8515723493 + - 0.5605281812 + - 2.3207e-05 + - - -1.5132139699 + - -0.5874979264 + - -1.03726e-05 + - - 1.2084674517 + - -1.1760302624 + - -0.8817679075 + - - 2.5048700277 + - -0.3695977419 + - -0.0002034086 + - - 1.2087739243 + - -1.1757790472 + - 0.8820538737 + - - 0.9194339284 + - 1.328012514 + - -0.8690200378 + - - 0.9194928248 + - 1.3281020986 + - 0.8688867673 + - - -1.4197524527 + - 1.4869095625 + - 7.2557e-05 + - - -2.5951896958 + - -0.6078307033 + - 8.1222e-06 + - - -1.005604493 + - -1.5440513388 + - -5.96874e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.3609174916887963 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4341623737 + - -0.574278249 + - 1.75822e-05 + - - 0.6405420263 + - 0.7229588139 + - -2.54631e-05 + - - -0.8515723493 + - 0.5605281812 + - 2.3207e-05 + - - -1.5132139699 + - -0.5874979264 + - -1.03726e-05 + - - 1.2084674517 + - -1.1760302624 + - -0.8817679075 + - - 2.5048700277 + - -0.3695977419 + - -0.0002034086 + - - 1.2087739243 + - -1.1757790472 + - 0.8820538737 + - - 0.9194339284 + - 1.328012514 + - -0.8690200378 + - - 0.9194928248 + - 1.3281020986 + - 0.8688867673 + - - -1.4197524527 + - 1.4869095625 + - 7.2557e-05 + - - -2.5951896958 + - -0.6078307033 + - 8.1222e-06 + - - -1.005604493 + - -1.5440513388 + - -5.96874e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.5373363598832555 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4341623737 + - -0.574278249 + - 1.75822e-05 + - - 0.6405420263 + - 0.7229588139 + - -2.54631e-05 + - - -0.8515723493 + - 0.5605281812 + - 2.3207e-05 + - - -1.5132139699 + - -0.5874979264 + - -1.03726e-05 + - - 1.2084674517 + - -1.1760302624 + - -0.8817679075 + - - 2.5048700277 + - -0.3695977419 + - -0.0002034086 + - - 1.2087739243 + - -1.1757790472 + - 0.8820538737 + - - 0.9194339284 + - 1.328012514 + - -0.8690200378 + - - 0.9194928248 + - 1.3281020986 + - 0.8688867673 + - - -1.4197524527 + - 1.4869095625 + - 7.2557e-05 + - - -2.5951896958 + - -0.6078307033 + - 8.1222e-06 + - - -1.005604493 + - -1.5440513388 + - -5.96874e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.896981370793641 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.448386 + - -0.572401 + - -1.4e-05 + - - 0.641352 + - 0.718561 + - -4.1e-05 + - - -0.853656 + - 0.558106 + - -1.0e-06 + - - -1.531539 + - -0.589864 + - 5.4e-05 + - - 1.227797 + - -1.18323 + - -0.889105 + - - 2.526974 + - -0.358593 + - -4.7e-05 + - - 1.227839 + - -1.183167 + - 0.889131 + - - 0.919901 + - 1.333239 + - -0.874731 + - - 0.91994 + - 1.3333 + - 0.874594 + - - -1.420667 + - 1.497299 + - -2.1e-05 + - - -2.624157 + - -0.599197 + - 7.9e-05 + - - -1.031759 + - -1.562608 + - 7.7e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.150152248715559 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.441981 + - -0.573096 + - -1.4e-05 + - - 0.638948 + - 0.718059 + - -4.1e-05 + - - -0.852009 + - 0.556467 + - -1.0e-06 + - - -1.521841 + - -0.585989 + - 5.4e-05 + - - 1.221175 + - -1.176836 + - -0.882422 + - - 2.51135 + - -0.359331 + - -4.6e-05 + - - 1.221215 + - -1.176775 + - 0.882446 + - - 0.915695 + - 1.324459 + - -0.869455 + - - 0.915734 + - 1.32452 + - 0.869319 + - - -1.414441 + - 1.486832 + - -2.1e-05 + - - -2.604384 + - -0.598929 + - 8.0e-05 + - - -1.023014 + - -1.547938 + - 7.7e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.527589563881955 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.445357 + - -0.573902 + - -1.3e-05 + - - 0.638342 + - 0.71849 + - -4.1e-05 + - - -0.853597 + - 0.557118 + - -1.0e-06 + - - -1.526529 + - -0.58691 + - 5.3e-05 + - - 1.22626 + - -1.178709 + - -0.882028 + - - 2.51469 + - -0.358495 + - -4.6e-05 + - - 1.226301 + - -1.178645 + - 0.882056 + - - 0.916795 + - 1.326673 + - -0.868946 + - - 0.916835 + - 1.326736 + - 0.868807 + - - -1.414615 + - 1.488363 + - -1.8e-05 + - - -2.608749 + - -0.599924 + - 7.9e-05 + - - -1.030679 + - -1.54935 + - 7.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.150052780214377 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.445971 + - -0.580368 + - -1.3e-05 + - - 0.641783 + - 0.730862 + - -4.2e-05 + - - -0.861852 + - 0.556397 + - -0.0 + - - -1.520132 + - -0.583451 + - 5.4e-05 + - - 1.219459 + - -1.171514 + - -0.879679 + - - 2.50885 + - -0.367278 + - -4.6e-05 + - - 1.219499 + - -1.171452 + - 0.879705 + - - 0.918114 + - 1.321308 + - -0.870101 + - - 0.918154 + - 1.32137 + - 0.869962 + - - -1.417829 + - 1.478648 + - -1.9e-05 + - - -2.59333 + - -0.606489 + - 7.9e-05 + - - -1.028276 + - -1.536587 + - 7.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.151986232801654 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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-0.884185 + - - 2.523712 + - -0.357752 + - -4.6e-05 + - - 1.233094 + - -1.182013 + - 0.88421 + - - 0.919778 + - 1.331586 + - -0.870238 + - - 0.919818 + - 1.331647 + - 0.870101 + - - -1.415677 + - 1.492709 + - -2.2e-05 + - - -2.619356 + - -0.602726 + - 8.0e-05 + - - -1.042278 + - -1.554604 + - 7.7e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.283436751123588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.434496922 + - -0.5742142713 + - 1.57917e-05 + - - 0.6405816157 + - 0.7228976024 + - -2.29141e-05 + - - -0.8515865958 + - 0.5603474754 + - 2.13492e-05 + - - -1.513483469 + - -0.5873119157 + - -9.3927e-06 + - - 1.208676848 + - -1.1760342623 + - -0.881688933 + - - 2.5051849195 + - -0.3694925956 + - -0.0002073246 + - - 1.2089879789 + - -1.1757874632 + - 0.881969552 + - - 0.9192611139 + - 1.3278715616 + - -0.8691495794 + - - 0.9193155359 + - 1.3279524225 + - 0.8690290621 + - - -1.4193963252 + - 1.4869662036 + - 6.49526e-05 + - - -2.5954440559 + - -0.6075305536 + - 6.0524e-06 + - - -1.0066368524 + - -1.5442586575 + - -5.27869e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.42028186083851365 + value: 1.3880230685514776 class: ThermoData xyz_dict: coords: @@ -87,6 +975,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.716624846257518 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.441981 + - -0.573096 + - -1.4e-05 + - - 0.638948 + - 0.718059 + - -4.1e-05 + - - -0.852009 + - 0.556467 + - -1.0e-06 + - - -1.521841 + - -0.585989 + - 5.4e-05 + - - 1.221175 + - -1.176836 + - -0.882422 + - - 2.51135 + - -0.359331 + - -4.6e-05 + - - 1.221215 + - -1.176775 + - 0.882446 + - - 0.915695 + - 1.324459 + - -0.869455 + - - 0.915734 + - 1.32452 + - 0.869319 + - - -1.414441 + - 1.486832 + - -2.1e-05 + - - -2.604384 + - -0.598929 + - 8.0e-05 + - - -1.023014 + - -1.547938 + - 7.7e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index a7623f4802..97c3581732 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -11,13 +11,845 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.42846700075887 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5724692637 + - -0.4876776389 + - -8.49e-08 + - - 0.5502113893 + - 0.6503217514 + - -6.1526e-06 + - - -0.8287860259 + - 0.1623525706 + - 2.90625e-05 + - - -1.9496736591 + - -0.2618869399 + - -6.704e-06 + - - 1.4493583055 + - -1.1160099264 + - 0.8814192331 + - - 1.4490951318 + - -1.1162445252 + - -0.8812147812 + - - 2.58640995 + - -0.0876407667 + - -0.0002054904 + - - 0.6977654297 + - 1.2870094878 + - 0.8749607587 + - - 0.6977151954 + - 1.2869502722 + - -0.8750253593 + - - -2.9456698209 + - -0.6327230002 + - -3.10875e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.30108341940725 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5724692637 + - -0.4876776389 + - -8.49e-08 + - - 0.5502113893 + - 0.6503217514 + - -6.1526e-06 + - - -0.8287860259 + - 0.1623525706 + - 2.90625e-05 + - - -1.9496736591 + - -0.2618869399 + - -6.704e-06 + - - 1.4493583055 + - -1.1160099264 + - 0.8814192331 + - - 1.4490951318 + - -1.1162445252 + - -0.8812147812 + - - 2.58640995 + - -0.0876407667 + - -0.0002054904 + - - 0.6977654297 + - 1.2870094878 + - 0.8749607587 + - - 0.6977151954 + - 1.2869502722 + - -0.8750253593 + - - -2.9456698209 + - -0.6327230002 + - -3.10875e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.32749813413244 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5724692637 + - -0.4876776389 + - -8.49e-08 + - - 0.5502113893 + - 0.6503217514 + - -6.1526e-06 + - - -0.8287860259 + - 0.1623525706 + - 2.90625e-05 + - - -1.9496736591 + - -0.2618869399 + - -6.704e-06 + - - 1.4493583055 + - -1.1160099264 + - 0.8814192331 + - - 1.4490951318 + - -1.1162445252 + - -0.8812147812 + - - 2.58640995 + - -0.0876407667 + - -0.0002054904 + - - 0.6977654297 + - 1.2870094878 + - 0.8749607587 + - - 0.6977151954 + - 1.2869502722 + - -0.8750253593 + - - -2.9456698209 + - -0.6327230002 + - -3.10875e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.52210681567743 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5724692637 + - -0.4876776389 + - -8.49e-08 + - - 0.5502113893 + - 0.6503217514 + - -6.1526e-06 + - - -0.8287860259 + - 0.1623525706 + - 2.90625e-05 + - - -1.9496736591 + - -0.2618869399 + - -6.704e-06 + - - 1.4493583055 + - -1.1160099264 + - 0.8814192331 + - - 1.4490951318 + - -1.1162445252 + - -0.8812147812 + - - 2.58640995 + - -0.0876407667 + - -0.0002054904 + - - 0.6977654297 + - 1.2870094878 + - 0.8749607587 + - - 0.6977151954 + - 1.2869502722 + - -0.8750253593 + - - -2.9456698209 + - -0.6327230002 + - -3.10875e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.11691899578074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.582007 + - -0.487806 + - -2.0e-06 + - - 0.548439 + - 0.641933 + - -4.7e-05 + - - -0.834616 + - 0.160577 + - -1.0e-06 + - - -1.968833 + - -0.258128 + - 3.7e-05 + - - 1.468017 + - -1.124719 + - 0.888984 + - - 1.46799 + - -1.124814 + - -0.888916 + - - 2.601306 + - -0.07526 + - -4.0e-05 + - - 0.696459 + - 1.288363 + - 0.880638 + - - 0.696433 + - 1.288269 + - -0.880805 + - - -2.978308 + - -0.623964 + - 7.1e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.41971476779031 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.574409 + - -0.488009 + - -2.0e-06 + - - 0.54707 + - 0.645486 + - -4.7e-05 + - - -0.829605 + - 0.161063 + - -1.0e-06 + - - -1.9514 + - -0.258547 + - 3.7e-05 + - - 1.455678 + - -1.117199 + - 0.882265 + - - 1.45565 + - -1.117293 + - -0.882199 + - - 2.586181 + - -0.080879 + - -4.0e-05 + - - 0.695145 + - 1.282748 + - 0.875418 + - - 0.695118 + - 1.282656 + - -0.875583 + - - -2.949351 + - -0.625575 + - 7.1e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.058020336216074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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- 1.446515 + - -1.111367 + - -0.879124 + - - 2.584173 + - -0.095576 + - -3.8e-05 + - - 0.694234 + - 1.284576 + - 0.8753 + - - 0.694208 + - 1.284484 + - -0.875465 + - - -2.929531 + - -0.63008 + - 7.2e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.83909300998764 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.581957 + - -0.490403 + - -2.0e-06 + - - 0.541991 + - 0.644234 + - -4.7e-05 + - - -0.836724 + - 0.160373 + - -1.0e-06 + - - -1.963678 + - -0.256867 + - 3.8e-05 + - - 1.467462 + - -1.121872 + - 0.883422 + - - 1.467439 + - -1.121964 + - -0.883358 + - - 2.594019 + - -0.078104 + - -3.7e-05 + - - 0.694089 + - 1.284653 + - 0.875936 + - - 0.694062 + - 1.284559 + - -0.876104 + - - -2.961722 + - -0.62016 + - 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3.7e-05 + - - 1.455678 + - -1.117199 + - 0.882265 + - - 1.45565 + - -1.117293 + - -0.882199 + - - 2.586181 + - -0.080879 + - -4.0e-05 + - - 0.695145 + - 1.282748 + - 0.875418 + - - 0.695118 + - 1.282656 + - -0.875583 + - - -2.949351 + - -0.625575 + - 7.1e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index f6724cb370..2582fc3a25 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -10,13 +10,661 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.28657501446801 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2248984126 + - -0.1626746116 + - -0.0103364277 + - - -0.0904753647 + - 0.5039563032 + - 0.0895778026 + - - -1.1639869944 + - -0.3403582148 + - -0.018920111 + - - 1.3889284995 + - -0.6078849461 + - -1.0013888908 + - - 1.3080882721 + - -0.9705261668 + - 0.7205818659 + - - 2.0262780743 + - 0.5517076045 + - 0.1735854344 + - - -0.2397203108 + - 1.5314199078 + - -0.2209122346 + - - -1.9782168674 + - 0.1704591698 + - 0.004046464 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.711827953863846 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2248984126 + - -0.1626746116 + - -0.0103364277 + - - -0.0904753647 + - 0.5039563032 + - 0.0895778026 + - - -1.1639869944 + - -0.3403582148 + - -0.018920111 + - - 1.3889284995 + - -0.6078849461 + - -1.0013888908 + - - 1.3080882721 + - -0.9705261668 + - 0.7205818659 + - - 2.0262780743 + - 0.5517076045 + - 0.1735854344 + - - -0.2397203108 + - 1.5314199078 + - -0.2209122346 + - - -1.9782168674 + - 0.1704591698 + - 0.004046464 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.062019004039117 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2248984126 + - -0.1626746116 + - -0.0103364277 + - - -0.0904753647 + - 0.5039563032 + - 0.0895778026 + - - -1.1639869944 + - -0.3403582148 + - -0.018920111 + - - 1.3889284995 + - -0.6078849461 + - -1.0013888908 + - - 1.3080882721 + - -0.9705261668 + - 0.7205818659 + - - 2.0262780743 + - 0.5517076045 + - 0.1735854344 + - - -0.2397203108 + - 1.5314199078 + - -0.2209122346 + - - -1.9782168674 + - 0.1704591698 + - 0.004046464 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.039832241579925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2248984126 + - -0.1626746116 + - -0.0103364277 + - - -0.0904753647 + - 0.5039563032 + - 0.0895778026 + - - -1.1639869944 + - -0.3403582148 + - -0.018920111 + - - 1.3889284995 + - -0.6078849461 + - -1.0013888908 + - - 1.3080882721 + - -0.9705261668 + - 0.7205818659 + - - 2.0262780743 + - 0.5517076045 + - 0.1735854344 + - - -0.2397203108 + - 1.5314199078 + - -0.2209122346 + - - -1.9782168674 + - 0.1704591698 + - 0.004046464 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.353639325378383 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.224279 + - -0.16095 + - -0.008631 + - - -0.099929 + - 0.500892 + - 0.093245 + - - -1.168687 + - -0.338738 + - -0.001621 + - - 1.410644 + - -0.581778 + - -1.017107 + - - 1.29746 + - -0.997162 + - 0.705698 + - - 2.030446 + - 0.553616 + - 0.210244 + - - -0.238745 + - 1.524893 + - -0.27904 + - - -1.979673 + - 0.175325 + - 0.033446 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.402343257154191 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.223638 + - -0.162257 + - -0.008718 + - - -0.093218 + - 0.502893 + - 0.095512 + - - -1.165061 + - -0.337409 + - -0.012163 + - - 1.394371 + - -0.591275 + - -1.00632 + - - 1.303518 + - -0.980744 + - 0.711407 + - - 2.023561 + - 0.551175 + - 0.19023 + - - -0.234699 + - 1.522731 + - -0.251006 + - - -1.976317 + - 0.170983 + - 0.017292 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.91223078336481 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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- -2.014576 + - 0.117778 + - 0.087416 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.689979613080224 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.225855 + - -0.159886 + - -0.008369 + - - -0.094441 + - 0.510275 + - 0.098295 + - - -1.169708 + - -0.343384 + - 0.001921 + - - 1.405772 + - -0.578418 + - -1.012279 + - - 1.29586 + - -0.991163 + - 0.700793 + - - 2.031752 + - 0.545282 + - 0.207716 + - - -0.238234 + - 1.521234 + - -0.278419 + - - -1.981061 + - 0.172158 + - 0.026577 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.597797263721615 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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value: -13.919158390780552 + value: -13.293703909845402 class: ThermoData xyz_dict: coords: @@ -64,6 +712,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.798846349770198 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.223638 + - -0.162257 + - -0.008718 + - - -0.093218 + - 0.502893 + - 0.095512 + - - -1.165061 + - -0.337409 + - -0.012163 + - - 1.394371 + - -0.591275 + - -1.00632 + - - 1.303518 + - -0.980744 + - 0.711407 + - - 2.023561 + - 0.551175 + - 0.19023 + - - -0.234699 + - 1.522731 + - -0.251006 + - - -1.976317 + - 0.170983 + - 0.017292 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index 2b5531d2a6..99311056e1 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -14,13 +14,961 @@ adjacency_list: | 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.492731508030825 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0644612223 + - 1.07187e-05 + - 0.0248116481 + - - -0.6201308261 + - 2.9462e-05 + - -0.0364115133 + - - 0.1735330808 + - -1.1126118901 + - -0.0130923258 + - - 1.4837052875 + - -0.7094576405 + - 0.0143315288 + - - 1.4837394476 + - 0.7094153363 + - 0.0143419538 + - - 0.1735782048 + - 1.1126361739 + - -0.0130766799 + - - -2.4204734533 + - 0.0009953267 + - 1.056422736 + - - -2.4506431414 + - 0.8820246716 + - -0.4826516207 + - - -2.4503826891 + - -0.8831459095 + - -0.4808399169 + - - -0.2620017633 + - -2.0981773299 + - -0.0233599997 + - - 2.3428533328 + - -1.3591526663 + - 0.0224201131 + - - 2.3429197201 + - 1.3590743262 + - 0.0224004752 + - - -0.2619250137 + - 2.0982191577 + - -0.023407943 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.14447850252304 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0644612223 + - 1.07187e-05 + - 0.0248116481 + - - -0.6201308261 + - 2.9462e-05 + - -0.0364115133 + - - 0.1735330808 + - -1.1126118901 + - -0.0130923258 + - - 1.4837052875 + - -0.7094576405 + - 0.0143315288 + - - 1.4837394476 + - 0.7094153363 + - 0.0143419538 + - - 0.1735782048 + - 1.1126361739 + - -0.0130766799 + - - -2.4204734533 + - 0.0009953267 + - 1.056422736 + - - -2.4506431414 + - 0.8820246716 + - -0.4826516207 + - - -2.4503826891 + - -0.8831459095 + - -0.4808399169 + - - -0.2620017633 + - -2.0981773299 + - -0.0233599997 + - - 2.3428533328 + - -1.3591526663 + - 0.0224201131 + - - 2.3429197201 + - 1.3590743262 + - 0.0224004752 + - - -0.2619250137 + - 2.0982191577 + - -0.023407943 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.68027740649797 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0644612223 + - 1.07187e-05 + - 0.0248116481 + - - -0.6201308261 + - 2.9462e-05 + - -0.0364115133 + - - 0.1735330808 + - -1.1126118901 + - -0.0130923258 + - - 1.4837052875 + - -0.7094576405 + - 0.0143315288 + - - 1.4837394476 + - 0.7094153363 + - 0.0143419538 + - - 0.1735782048 + - 1.1126361739 + - -0.0130766799 + - - -2.4204734533 + - 0.0009953267 + - 1.056422736 + - - -2.4506431414 + - 0.8820246716 + - -0.4826516207 + - - -2.4503826891 + - -0.8831459095 + - -0.4808399169 + - - -0.2620017633 + - -2.0981773299 + - -0.0233599997 + - - 2.3428533328 + - -1.3591526663 + - 0.0224201131 + - - 2.3429197201 + - 1.3590743262 + - 0.0224004752 + - - -0.2619250137 + - 2.0982191577 + - -0.023407943 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.788941712538904 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0644612223 + - 1.07187e-05 + - 0.0248116481 + - - -0.6201308261 + - 2.9462e-05 + - -0.0364115133 + - - 0.1735330808 + - -1.1126118901 + - -0.0130923258 + - - 1.4837052875 + - -0.7094576405 + - 0.0143315288 + - - 1.4837394476 + - 0.7094153363 + - 0.0143419538 + - - 0.1735782048 + - 1.1126361739 + - -0.0130766799 + - - -2.4204734533 + - 0.0009953267 + - 1.056422736 + - - -2.4506431414 + - 0.8820246716 + - -0.4826516207 + - - -2.4503826891 + - -0.8831459095 + - -0.4808399169 + - - -0.2620017633 + - -2.0981773299 + - -0.0233599997 + - - 2.3428533328 + - -1.3591526663 + - 0.0224201131 + - - 2.3429197201 + - 1.3590743262 + - 0.0224004752 + - - -0.2619250137 + - 2.0982191577 + - -0.023407943 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.56618870042541 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.065429 + - -5.0e-06 + - 0.024173 + - - -0.623171 + - -1.7e-05 + - -0.032097 + - - 0.172222 + - -1.114708 + - -0.011364 + - - 1.489566 + - -0.711095 + - 0.013167 + - - 1.489568 + - 0.71107 + - 0.012923 + - - 0.172225 + - 1.114679 + - -0.011746 + - - -2.43332 + - 0.000181 + - 1.062601 + - - -2.45759 + - 0.889102 + - -0.487653 + - - -2.457591 + - -0.889295 + - -0.487335 + - - -0.265313 + - -2.111044 + - -0.019769 + - - 2.357225 + - -1.367229 + - 0.019973 + - - 2.357229 + - 1.367204 + - 0.019506 + - - -0.265307 + - 2.111013 + - -0.020492 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.70908543145265 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.061447 + - -5.0e-06 + - 0.024001 + - - -0.620296 + - -1.7e-05 + - -0.034982 + - - 0.172195 + - -1.110943 + - -0.012479 + - - 1.481707 + - -0.708114 + - 0.014243 + - - 1.481709 + - 0.70809 + - 0.014008 + - - 0.172198 + - 1.110914 + - -0.012848 + - - -2.419085 + - 0.000205 + - 1.056103 + - - -2.448182 + - 0.883183 + - -0.482868 + - - -2.44818 + - -0.8834 + - -0.482507 + - - -0.261748 + - -2.097405 + - -0.021268 + - - 2.341589 + - -1.35731 + - 0.021449 + - - 2.341592 + - 1.357287 + - 0.020999 + - - -0.261742 + - 2.097374 + - -0.021965 + isotopes: + - 12 + - 14 + - 12 + - 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C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.99160372490391 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.067493 + - -5.0e-06 + - 0.024761 + - - -0.621876 + - -1.8e-05 + - -0.037252 + - - 0.175953 + - -1.11752 + - -0.013855 + - - 1.490133 + - -0.710901 + - 0.015664 + - - 1.490135 + - 0.710878 + - 0.015423 + - - 0.175956 + - 1.11749 + - -0.014234 + - - -2.433341 + - 0.000187 + - 1.058504 + - - -2.45799 + - 0.885485 + - -0.482721 + - - -2.45799 + - -0.885682 + - -0.482393 + - - -0.263901 + - -2.102551 + - -0.021408 + - - 2.352308 + - -1.360016 + - 0.020991 + - - 2.352312 + - 1.359992 + - 0.02053 + - - -0.263895 + - 2.10252 + - -0.022121 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.200782774853415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0641231996 + - 9.1336e-06 + - 0.0249909128 + - - -0.6200548379 + - 2.65875e-05 + - -0.0366817244 + - - 0.1735279337 + - -1.1125530917 + - -0.0133667962 + - - 1.483451755 + - -0.7094196194 + - 0.0145715357 + - - 1.4834836904 + - 0.7093810797 + - 0.0145822088 + - - 0.1735689361 + - 1.1125746343 + - -0.0133515109 + - - -2.4202623499 + - 0.0008085203 + - 1.0566231025 + - - -2.450449328 + - 0.8821145866 + - -0.4822706434 + - - -2.4502271089 + - -0.8830296583 + - -0.4807965931 + - - -0.2620003902 + - -2.0981086007 + - -0.0228620163 + - - 2.342871431 + - -1.3587223334 + - 0.0222251882 + - - 2.3429307521 + - 1.3586538003 + - 0.0222053976 + - - -0.2619338346 + - 2.0981447536 + - -0.0229104659 + isotopes: + - 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.8740733002304631 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.243128886 + - 0.0290720835 + - 0.0402664039 + - - 0.7517422369 + - 0.0744276212 + - 0.0041133929 + - - -0.0245350354 + - 1.152580029 + - 0.0269351375 + - - -1.4872747296 + - 0.812056318 + - -0.0937845229 + - - -1.5049843789 + - -0.706805683 + - 0.1678979018 + - - -0.0736522535 + - -1.1833432148 + - -0.1334643201 + - - 2.6383221687 + - -0.4413091186 + - -0.8641912569 + - - 2.6724771961 + - 1.0271498584 + - 0.1221894814 + - - 2.5952195929 + - -0.5681863343 + - 0.8850841283 + - - 0.3455847473 + - 2.1696724192 + - 0.0773656093 + - - -1.8552143033 + - 1.0542358376 + - -1.09698824 + - - -2.1154004304 + - 1.3619954404 + - 0.6094678693 + - - -2.2607277067 + - -1.230332605 + - -0.4168023383 + - - -1.7265208781 + - -0.8848057355 + - 1.2217911166 + - - 0.0216940208 + - -1.5801799472 + - -1.1511567846 + - - 0.258017239 + - -1.9761627383 + - 0.5414564563 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.8174611279979587 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.243128886 + - 0.0290720835 + - 0.0402664039 + - - 0.7517422369 + - 0.0744276212 + - 0.0041133929 + - - -0.0245350354 + - 1.152580029 + - 0.0269351375 + - - -1.4872747296 + - 0.812056318 + - -0.0937845229 + - - -1.5049843789 + - -0.706805683 + - 0.1678979018 + - - -0.0736522535 + - -1.1833432148 + - -0.1334643201 + - - 2.6383221687 + - -0.4413091186 + - -0.8641912569 + - - 2.6724771961 + - 1.0271498584 + - 0.1221894814 + - - 2.5952195929 + - -0.5681863343 + - 0.8850841283 + - - 0.3455847473 + - 2.1696724192 + - 0.0773656093 + - - -1.8552143033 + - 1.0542358376 + - -1.09698824 + - - -2.1154004304 + - 1.3619954404 + - 0.6094678693 + - - -2.2607277067 + - -1.230332605 + - -0.4168023383 + - - -1.7265208781 + - -0.8848057355 + - 1.2217911166 + - - 0.0216940208 + - -1.5801799472 + - -1.1511567846 + - - 0.258017239 + - -1.9761627383 + - 0.5414564563 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.064689832622554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.242516 + - 0.029629 + - 0.035901 + - - 0.752666 + - 0.075197 + - 0.001849 + - - -0.02439 + - 1.151778 + - 0.023999 + - - -1.485582 + - 0.813994 + - -0.086325 + - - -1.506118 + - -0.707875 + - 0.159447 + - - -0.070939 + - -1.183122 + - -0.126515 + - - 2.635915 + - -0.452683 + - -0.8638 + - - 2.674218 + - 1.028263 + - 0.105419 + - - 2.594697 + - -0.558286 + - 0.8882 + - - 0.342777 + - 2.170169 + - 0.070577 + - - -1.863924 + - 1.069051 + - -1.082664 + - - -2.105101 + - 1.35835 + - 0.629739 + - - -2.252215 + - -1.224089 + - -0.444337 + - - -1.74661 + - -0.899371 + - 1.206771 + - 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C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.6639616227047718 + value: 0.6761376539312971 class: ThermoData xyz_dict: coords: @@ -111,6 +1333,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.4244821506432 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.242516 + - 0.029629 + - 0.035901 + - - 0.752666 + - 0.075197 + - 0.001849 + - - -0.02439 + - 1.151778 + - 0.023999 + - - -1.485582 + - 0.813994 + - -0.086325 + - - -1.506118 + - -0.707875 + - 0.159447 + - - -0.070939 + - -1.183122 + - -0.126515 + - - 2.635915 + - -0.452683 + - -0.8638 + - - 2.674218 + - 1.028263 + - 0.105419 + - - 2.594697 + - -0.558286 + - 0.8882 + - - 0.342777 + - 2.170169 + - 0.070577 + - - -1.863924 + - 1.069051 + - -1.082664 + - - -2.105101 + - 1.35835 + - 0.629739 + - - -2.252215 + - -1.224089 + - -0.444337 + - - -1.74661 + - -0.899371 + - 1.206771 + - - 0.032739 + - -1.593033 + - -1.138177 + - - 0.257228 + - -1.967908 + - 0.560097 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index 4692c9ee22..7e982bd461 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -10,13 +10,661 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.61022925920537 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.26622642 + - -0.0765043596 + - 1.67e-06 + - - -0.1265052525 + - 0.3843843876 + - -6.9924e-06 + - - -1.3363875232 + - -0.0990513736 + - 1.0657e-06 + - - 1.7997682706 + - 0.282010465 + - 0.8810920903 + - - 1.306746227 + - -1.1736533345 + - -0.0006522593 + - - 1.800162917 + - 0.2830486697 + - -0.8804244902 + - - -1.5096302791 + - -1.1779054104 + - 1.61563e-05 + - - -2.2170490013 + - 0.5335276839 + - -5.9577e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.04496940545478 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.26622642 + - -0.0765043596 + - 1.67e-06 + - - -0.1265052525 + - 0.3843843876 + - -6.9924e-06 + - - -1.3363875232 + - -0.0990513736 + - 1.0657e-06 + - - 1.7997682706 + - 0.282010465 + - 0.8810920903 + - - 1.306746227 + - -1.1736533345 + - -0.0006522593 + - - 1.800162917 + - 0.2830486697 + - -0.8804244902 + - - -1.5096302791 + - -1.1779054104 + - 1.61563e-05 + - - -2.2170490013 + - 0.5335276839 + - -5.9577e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.02174834674429 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.26622642 + - -0.0765043596 + - 1.67e-06 + - - -0.1265052525 + - 0.3843843876 + - -6.9924e-06 + - - -1.3363875232 + - -0.0990513736 + - 1.0657e-06 + - - 1.7997682706 + - 0.282010465 + - 0.8810920903 + - - 1.306746227 + - -1.1736533345 + - -0.0006522593 + - - 1.800162917 + - 0.2830486697 + - -0.8804244902 + - - -1.5096302791 + - -1.1779054104 + - 1.61563e-05 + - - -2.2170490013 + - 0.5335276839 + - -5.9577e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.131513771926365 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.26622642 + - -0.0765043596 + - 1.67e-06 + - - -0.1265052525 + - 0.3843843876 + - -6.9924e-06 + - - -1.3363875232 + - -0.0990513736 + - 1.0657e-06 + - - 1.7997682706 + - 0.282010465 + - 0.8810920903 + - - 1.306746227 + - -1.1736533345 + - -0.0006522593 + - - 1.800162917 + - 0.2830486697 + - -0.8804244902 + - - -1.5096302791 + - -1.1779054104 + - 1.61563e-05 + - - -2.2170490013 + - 0.5335276839 + - -5.9577e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.2810224125095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.271842 + - -0.076976 + - 5.8e-05 + - - -0.124924 + - 0.380667 + - 0.000194 + - - -1.346698 + - -0.101875 + - -3.0e-05 + - - 1.810331 + - 0.288942 + - 0.88818 + - - 1.327055 + - -1.182261 + - -0.000366 + - - 1.810381 + - 0.289624 + - -0.887752 + - - -1.534097 + - -1.188051 + - -0.000454 + - - -2.230559 + - 0.545787 + - 0.000193 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.5171916051284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.26628 + - -0.077644 + - 5.7e-05 + - - -0.125656 + - 0.381422 + - 0.00019 + - - -1.336632 + - -0.100908 + - -2.9e-05 + - - 1.79898 + - 0.284378 + - 0.881719 + - - 1.313752 + - -1.174616 + - -0.000367 + - - 1.799036 + - 0.285061 + - -0.881291 + - - -1.517569 + - -1.178336 + - -0.000444 + - - -2.214858 + - 0.536499 + - 0.000187 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.17341084357281 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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value: 60.27670381655186 + value: 61.43866784897283 class: ThermoData xyz_dict: coords: @@ -64,6 +712,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.312122308823504 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.26628 + - -0.077644 + - 5.7e-05 + - - -0.125656 + - 0.381422 + - 0.00019 + - - -1.336632 + - -0.100908 + - -2.9e-05 + - - 1.79898 + - 0.284378 + - 0.881719 + - - 1.313752 + - -1.174616 + - -0.000367 + - - 1.799036 + - 0.285061 + - -0.881291 + - - -1.517569 + - -1.178336 + - -0.000444 + - - -2.214858 + - 0.536499 + - 0.000187 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index caada95ddd..438d989d09 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -19,13 +19,1365 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.183830748611268 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.6994127645 + - -0.1474425898 + - -0.021550413 + - - 2.3558710688 + - 0.5667136749 + - 0.0458044121 + - - 1.1749026082 + - -0.3936997441 + - -0.0223412672 + - - -0.1720988597 + - 0.317451858 + - 0.0355311212 + - - -1.3415162017 + - -0.6509410566 + - -0.0396458461 + - - -2.9708304126 + - 0.1432040611 + - 0.0686797658 + - - 4.5307552115 + - 0.5562122642 + - 0.0307873989 + - - 3.8081430053 + - -0.8542356309 + - 0.8036408617 + - - 3.7966643215 + - -0.7100836754 + - -0.9523850055 + - - 2.2794511776 + - 1.2875188918 + - -0.7739860303 + - - 2.2921491219 + - 1.148588069 + - 0.970249788 + - - 1.244375785 + - -1.1117990494 + - 0.8023550378 + - - 1.2396818849 + - -0.9812019882 + - -0.945022883 + - - -0.2429062486 + - 1.0327168047 + - -0.7901873029 + - - -0.248844239 + - 0.9016665239 + - 0.9563582471 + - - -1.3166927069 + - -1.344240248 + - 0.8033803531 + - - -1.2940784475 + - -1.2519065657 + - -0.94811011 + - - -2.8548405458 + - 0.8830067712 + - -1.0427446513 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.50748556066839 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.6994127645 + - -0.1474425898 + - -0.021550413 + - - 2.3558710688 + - 0.5667136749 + - 0.0458044121 + - - 1.1749026082 + - -0.3936997441 + - -0.0223412672 + - - -0.1720988597 + - 0.317451858 + - 0.0355311212 + - - -1.3415162017 + - -0.6509410566 + - -0.0396458461 + - - -2.9708304126 + - 0.1432040611 + - 0.0686797658 + - - 4.5307552115 + - 0.5562122642 + - 0.0307873989 + - - 3.8081430053 + - -0.8542356309 + - 0.8036408617 + - - 3.7966643215 + - -0.7100836754 + - -0.9523850055 + - - 2.2794511776 + - 1.2875188918 + - -0.7739860303 + - - 2.2921491219 + - 1.148588069 + - 0.970249788 + - - 1.244375785 + - -1.1117990494 + - 0.8023550378 + - - 1.2396818849 + - -0.9812019882 + - -0.945022883 + - - -0.2429062486 + - 1.0327168047 + - -0.7901873029 + - - -0.248844239 + - 0.9016665239 + - 0.9563582471 + - - -1.3166927069 + - -1.344240248 + - 0.8033803531 + - - -1.2940784475 + - -1.2519065657 + - -0.94811011 + - - -2.8548405458 + - 0.8830067712 + - -1.0427446513 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.740956578675938 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.6994127645 + - -0.1474425898 + - -0.021550413 + - - 2.3558710688 + - 0.5667136749 + - 0.0458044121 + - - 1.1749026082 + - -0.3936997441 + - -0.0223412672 + - - -0.1720988597 + - 0.317451858 + - 0.0355311212 + - - -1.3415162017 + - -0.6509410566 + - -0.0396458461 + - - -2.9708304126 + - 0.1432040611 + - 0.0686797658 + - - 4.5307552115 + - 0.5562122642 + - 0.0307873989 + - - 3.8081430053 + - -0.8542356309 + - 0.8036408617 + - - 3.7966643215 + - -0.7100836754 + - -0.9523850055 + - - 2.2794511776 + - 1.2875188918 + - -0.7739860303 + - - 2.2921491219 + - 1.148588069 + - 0.970249788 + - - 1.244375785 + - -1.1117990494 + - 0.8023550378 + - - 1.2396818849 + - -0.9812019882 + - -0.945022883 + - - -0.2429062486 + - 1.0327168047 + - -0.7901873029 + - - -0.248844239 + - 0.9016665239 + - 0.9563582471 + - - -1.3166927069 + - -1.344240248 + - 0.8033803531 + - - -1.2940784475 + - -1.2519065657 + - -0.94811011 + - - -2.8548405458 + - 0.8830067712 + - -1.0427446513 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.304594548559614 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.6994127645 + - -0.1474425898 + - -0.021550413 + - - 2.3558710688 + - 0.5667136749 + - 0.0458044121 + - - 1.1749026082 + - -0.3936997441 + - -0.0223412672 + - - -0.1720988597 + - 0.317451858 + - 0.0355311212 + - - -1.3415162017 + - -0.6509410566 + - -0.0396458461 + - - -2.9708304126 + - 0.1432040611 + - 0.0686797658 + - - 4.5307552115 + - 0.5562122642 + - 0.0307873989 + - - 3.8081430053 + - -0.8542356309 + - 0.8036408617 + - - 3.7966643215 + - -0.7100836754 + - -0.9523850055 + - - 2.2794511776 + - 1.2875188918 + - -0.7739860303 + - - 2.2921491219 + - 1.148588069 + - 0.970249788 + - - 1.244375785 + - -1.1117990494 + - 0.8023550378 + - - 1.2396818849 + - -0.9812019882 + - -0.945022883 + - - -0.2429062486 + - 1.0327168047 + - -0.7901873029 + - - -0.248844239 + - 0.9016665239 + - 0.9563582471 + - - -1.3166927069 + - -1.344240248 + - 0.8033803531 + - - -1.2940784475 + - -1.2519065657 + - -0.94811011 + - - -2.8548405458 + - 0.8830067712 + - -1.0427446513 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.599761077660958 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.713936 + - -0.148422 + - -0.012749 + - - 2.366413 + - 0.562511 + - 0.04051 + - - 1.176535 + - -0.392211 + - -0.026037 + - - -0.174306 + - 0.317882 + - 0.031342 + - - -1.3523 + - -0.645298 + - -0.046133 + - - -2.989854 + - 0.143379 + - 0.095806 + - - 4.549343 + - 0.565576 + - 0.037221 + - - 3.825574 + - -0.852724 + - 0.826885 + - - 3.822827 + - -0.725727 + - -0.944649 + - - 2.295942 + - 1.285964 + - -0.790237 + - - 2.298439 + - 1.159755 + - 0.966176 + - - 1.244313 + - -1.117383 + - 0.804931 + - - 1.240044 + - -0.989577 + - -0.953519 + - - -0.242968 + - 1.04397 + - -0.797896 + - - -0.251747 + - 0.907412 + - 0.960048 + - - -1.319296 + - -1.360006 + - 0.791375 + - - -1.313951 + - -1.242634 + - -0.970252 + - - -2.909344 + - 0.87906 + - -1.03201 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.371942373498797 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.703449 + - -0.149617 + - -0.014612 + - - 2.359977 + - 0.564809 + - 0.041397 + - - 1.175346 + - -0.391703 + - -0.026106 + - - -0.172061 + - 0.319704 + - 0.031391 + - - -1.342918 + - -0.647798 + - -0.044403 + - - -2.976682 + - 0.133972 + - 0.083246 + - - 4.533263 + - 0.556933 + - 0.036147 + - - 3.809667 + - -0.849753 + - 0.817279 + - - 3.805962 + - -0.719297 + - -0.941172 + - - 2.290374 + - 1.281125 + - -0.783171 + - - 2.294491 + - 1.152498 + - 0.962221 + - - 1.243201 + - -1.109008 + - 0.799433 + - - 1.239226 + - -0.980758 + - -0.947834 + - - -0.241462 + - 1.035644 + - 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12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.75522352823887 + value: -27.00182979581877 class: ThermoData xyz_dict: coords: @@ -123,6 +1475,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.054829060463206 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.703449 + - -0.149617 + - -0.014612 + - - 2.359977 + - 0.564809 + - 0.041397 + - - 1.175346 + - -0.391703 + - -0.026106 + - - -0.172061 + - 0.319704 + - 0.031391 + - - -1.342918 + - -0.647798 + - -0.044403 + - - -2.976682 + - 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- 3.888573 + - -0.123046 + - 0.261836 + - - 3.014855 + - -0.605344 + - -1.19348 + - - 2.790898 + - -1.504349 + - 0.306415 + - - 1.742983 + - 0.523236 + - 1.359185 + - - 1.963697 + - 1.416533 + - -0.130016 + - - 0.468653 + - -0.202515 + - -1.317342 + - - 0.242448 + - -1.088092 + - 0.178287 + - - -0.557073 + - 1.822748 + - -0.283859 + - - -0.76118 + - 0.955611 + - 1.230895 + - - -2.048405 + - 0.180485 + - -1.416895 + - - -2.840797 + - 1.082799 + - -0.111001 + - - -3.195809 + - -1.228629 + - 0.003694 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index e092efe7a7..4f96c1411a 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -13,13 +13,975 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.698443579649076 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4029882044 + - -0.0725100373 + - -0.0121117491 + - - 0.9962247974 + - 0.5083074661 + - 0.0729660671 + - - -0.0682253962 + - -0.5677587974 + - -0.0745136292 + - - -1.7708374262 + - 0.0449289573 + - 0.0716609818 + - - 3.1587861111 + - 0.70672159 + - 0.0876266284 + - - 2.5730175286 + - -0.8051978824 + - 0.7792510336 + - - 2.5648775772 + - -0.5739022345 + - -0.9684319774 + - - 0.8555228428 + - 1.2595838437 + - -0.708869011 + - - 0.8521845675 + - 1.0229695635 + - 1.0250974962 + - - 0.0274980221 + - -1.3078451552 + - 0.7224650405 + - - 0.0439104921 + - -1.1007763585 + - -1.0191678917 + - - -1.7283239564 + - 0.8713515277 + - -0.9825911603 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.732965061840135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4029882044 + - -0.0725100373 + - -0.0121117491 + - - 0.9962247974 + - 0.5083074661 + - 0.0729660671 + - - -0.0682253962 + - -0.5677587974 + - -0.0745136292 + - - -1.7708374262 + - 0.0449289573 + - 0.0716609818 + - - 3.1587861111 + - 0.70672159 + - 0.0876266284 + - - 2.5730175286 + - -0.8051978824 + - 0.7792510336 + - - 2.5648775772 + - -0.5739022345 + - -0.9684319774 + - - 0.8555228428 + - 1.2595838437 + - -0.708869011 + - - 0.8521845675 + - 1.0229695635 + - 1.0250974962 + - - 0.0274980221 + - -1.3078451552 + - 0.7224650405 + - - 0.0439104921 + - -1.1007763585 + - -1.0191678917 + - - -1.7283239564 + - 0.8713515277 + - -0.9825911603 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.004950073802494 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4029882044 + - -0.0725100373 + - -0.0121117491 + - - 0.9962247974 + - 0.5083074661 + - 0.0729660671 + - - -0.0682253962 + - -0.5677587974 + - -0.0745136292 + - - -1.7708374262 + - 0.0449289573 + - 0.0716609818 + - - 3.1587861111 + - 0.70672159 + - 0.0876266284 + - - 2.5730175286 + - -0.8051978824 + - 0.7792510336 + - - 2.5648775772 + - -0.5739022345 + - -0.9684319774 + - - 0.8555228428 + - 1.2595838437 + - -0.708869011 + - - 0.8521845675 + - 1.0229695635 + - 1.0250974962 + - - 0.0274980221 + - -1.3078451552 + - 0.7224650405 + - - 0.0439104921 + - -1.1007763585 + - -1.0191678917 + - - -1.7283239564 + - 0.8713515277 + - -0.9825911603 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.58144112039255 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4029882044 + - -0.0725100373 + - -0.0121117491 + - - 0.9962247974 + - 0.5083074661 + - 0.0729660671 + - - -0.0682253962 + - -0.5677587974 + - -0.0745136292 + - - -1.7708374262 + - 0.0449289573 + - 0.0716609818 + - - 3.1587861111 + - 0.70672159 + - 0.0876266284 + - - 2.5730175286 + - -0.8051978824 + - 0.7792510336 + - - 2.5648775772 + - -0.5739022345 + - -0.9684319774 + - - 0.8555228428 + - 1.2595838437 + - -0.708869011 + - - 0.8521845675 + - 1.0229695635 + - 1.0250974962 + - - 0.0274980221 + - -1.3078451552 + - 0.7224650405 + - - 0.0439104921 + - -1.1007763585 + - -1.0191678917 + - - -1.7283239564 + - 0.8713515277 + - -0.9825911603 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.406163296695997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.412508 + - -0.073956 + - -0.009518 + - - 1.003918 + - 0.506296 + - 0.073431 + - - -0.075629 + - -0.560043 + - -0.075102 + - - -1.783061 + - 0.057128 + - 0.08835 + - - 3.173267 + - 0.713404 + - 0.09547 + - - 2.586461 + - -0.814608 + - 0.786997 + - - 2.583473 + - -0.577049 + - -0.974421 + - - 0.867912 + - 1.268898 + - -0.712324 + - - 0.860393 + - 1.027831 + - 1.033365 + - - 0.019936 + - -1.315662 + - 0.720912 + - - 0.028667 + - -1.096623 + - -1.031129 + - - -1.77022 + - 0.850257 + - -1.002649 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + ? 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1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.42392014194653 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.411684 + - -0.074025 + - -0.00961 + - - 1.001386 + - 0.507152 + - 0.071583 + - - -0.069782 + - -0.565558 + - -0.076278 + - - -1.784207 + - 0.048352 + - 0.079666 + - - 3.165167 + - 0.708513 + - 0.093167 + - - 2.582155 + - -0.806629 + - 0.782739 + - - 2.57981 + - -0.574696 + - -0.965976 + - - 0.865442 + - 1.258854 + - -0.711239 + - - 0.858466 + - 1.024248 + - 1.023006 + - - 0.021898 + - -1.309297 + - 0.717971 + - - 0.034072 + - -1.095396 + - -1.024108 + - - -1.758467 + - 0.864354 + - -0.98754 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.820728216867458 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.417058 + - -0.079232 + - -0.011149 + - - 1.001151 + - 0.523466 + - 0.077337 + - - -0.073057 + - -0.566671 + - -0.074136 + - - -1.783555 + - 0.054806 + - 0.074251 + - - 3.170603 + - 0.693082 + - 0.09388 + - - 2.571003 + - -0.810828 + - 0.774728 + - - 2.566839 + - -0.57021 + - -0.96672 + - - 0.872581 + - 1.266876 + - -0.702089 + - - 0.867324 + - 1.023149 + - 1.028983 + - - 0.032795 + - -1.299337 + - 0.716339 + - - 0.040403 + - -1.083306 + - -1.017705 + - - -1.775522 + - 0.834077 + - -1.000338 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.798441134767682 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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- 1.097645 + - -1.472727 + - 0.169131 + - - 1.070871 + - 1.595435 + - -0.037372 + - - 0.55224 + - 0.683676 + - 1.374662 + - - -0.71923 + - 0.503524 + - -1.391692 + - - -1.347369 + - 1.439735 + - -0.017027 + - - -2.24789 + - -0.731566 + - -0.182305 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.89705155297835 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.529135206 + - -0.5170190447 + - -0.1283849156 + - - 0.6328609099 + - 0.6412051708 + - 0.2906259681 + - - -0.7601839017 + - 0.5443893238 + - -0.2949519427 + - - -1.3773093428 + - -0.6298160449 + - 0.2208776006 + - - 1.6491331761 + - -0.5427333888 + - -1.2141065761 + - - 2.5212264451 + - -0.4287312303 + - 0.3154267077 + - - 1.0987652575 + - -1.4676941105 + - 0.1836467548 + - - 1.0701228803 + - 1.5925950889 + - -0.0240349673 + - - 0.5454206251 + - 0.6752149799 + - 1.3796677854 + - - -0.6978299318 + - 0.4976434929 + - -1.3900522496 + - - -1.3420280484 + - 1.4335966359 + - -0.0267463265 + - - -2.2372089464 + - -0.7328158083 + - -0.1945565924 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -60.417459348791844 + value: -59.987006167151 class: ThermoData xyz_dict: coords: @@ -87,6 +1049,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.2611138496627 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.535757 + - -0.517186 + - -0.127889 + - - 0.631672 + - 0.635101 + - 0.289385 + - - -0.764425 + - 0.539616 + - -0.291856 + - - -1.389896 + - -0.62411 + - 0.218861 + - - 1.653817 + - -0.546611 + - -1.214036 + - - 2.528326 + - -0.416435 + - 0.313632 + - - 1.116478 + - -1.471758 + - 0.189787 + - - 1.065243 + - 1.587565 + - -0.028341 + - - 0.549805 + - 0.671816 + - 1.378981 + - - -0.703554 + - 0.49628 + - -1.388167 + - - -1.338465 + - 1.435197 + - -0.022739 + - - -2.251304 + - -0.717814 + - -0.18726 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index 87fe485afd..4fb269f5f6 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -10,13 +10,715 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.01664329120273 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1895030155 + - -0.1530728289 + - 8.5e-09 + - - -0.2123775413 + - 0.3895698413 + - 2.697e-07 + - - -1.306942036 + - -0.3167391689 + - -9.5e-08 + - - 1.7344643232 + - 0.1958365814 + - 0.878872024 + - - 1.7344608366 + - 0.1958295198 + - -0.8788770152 + - - 1.1878288019 + - -1.2412499324 + - 4.3026e-06 + - - -0.3062653285 + - 1.4800947877 + - -4.618e-07 + - - -2.3715892628 + - -0.1490580175 + - 5.13e-08 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.6003232608566 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1895030155 + - -0.1530728289 + - 8.5e-09 + - - -0.2123775413 + - 0.3895698413 + - 2.697e-07 + - - -1.306942036 + - -0.3167391689 + - -9.5e-08 + - - 1.7344643232 + - 0.1958365814 + - 0.878872024 + - - 1.7344608366 + - 0.1958295198 + - -0.8788770152 + - - 1.1878288019 + - -1.2412499324 + - 4.3026e-06 + - - -0.3062653285 + - 1.4800947877 + - -4.618e-07 + - - -2.3715892628 + - -0.1490580175 + - 5.13e-08 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.63227859271983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1895030155 + - -0.1530728289 + - 8.5e-09 + - - -0.2123775413 + - 0.3895698413 + - 2.697e-07 + - - -1.306942036 + - -0.3167391689 + - -9.5e-08 + - - 1.7344643232 + - 0.1958365814 + - 0.878872024 + - - 1.7344608366 + - 0.1958295198 + - -0.8788770152 + - - 1.1878288019 + - -1.2412499324 + - 4.3026e-06 + - - -0.3062653285 + - 1.4800947877 + - -4.618e-07 + - - -2.3715892628 + - -0.1490580175 + - 5.13e-08 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.68687198037624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1895030155 + - -0.1530728289 + - 8.5e-09 + - - -0.2123775413 + - 0.3895698413 + - 2.697e-07 + - - -1.306942036 + - -0.3167391689 + - -9.5e-08 + - - 1.7344643232 + - 0.1958365814 + - 0.878872024 + - - 1.7344608366 + - 0.1958295198 + - -0.8788770152 + - - 1.1878288019 + - -1.2412499324 + - 4.3026e-06 + - - -0.3062653285 + - 1.4800947877 + - -4.618e-07 + - - -2.3715892628 + - -0.1490580175 + - 5.13e-08 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.7961143293684 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.192309 + - -0.153519 + - 0.0 + - - -0.21291 + - 0.382806 + - -1.0e-06 + - - -1.317855 + - -0.329624 + - 1.0e-06 + - - 1.742383 + - 0.20133 + - 0.88589 + - - 1.742381 + - 0.201325 + - -0.885894 + - - 1.203077 + - -1.251753 + - 3.0e-06 + - - -0.310115 + - 1.483121 + - -3.0e-06 + - - -2.390189 + - -0.132472 + - 1.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.98577860780068 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.188475 + - -0.153315 + - 0.0 + - - -0.212866 + - 0.385503 + - -1.0e-06 + - - -1.307562 + - -0.32193 + - 1.0e-06 + - - 1.73243 + - 0.198383 + - 0.879598 + - - 1.732429 + - 0.198378 + - -0.879601 + - - 1.192973 + - -1.242199 + - 3.0e-06 + - - -0.305555 + - 1.476032 + - -3.0e-06 + - - -2.371241 + - -0.139641 + - 2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.7504701841713 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.188759 + - -0.153071 + - 0.0 + - - -0.213855 + - 0.387234 + - 0.0 + - - -1.310992 + - -0.318189 + - 1.0e-06 + - - 1.735252 + - 0.197655 + - 0.879298 + - - 1.73525 + - 0.19765 + - -0.879301 + - - 1.191525 + - -1.242021 + - 3.0e-06 + - - -0.301452 + - 1.479427 + - -3.0e-06 + - - -2.375404 + - -0.147474 + - 1.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.26808544274405 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.192125 + - -0.149465 + - -0.0 + - - -0.216683 + - 0.406609 + - -1.0e-06 + - - -1.311807 + - -0.346097 + - 2.0e-06 + - - 1.735578 + - 0.189504 + - 0.87647 + - - 1.735577 + - 0.1895 + - -0.876472 + - - 1.181036 + - -1.231643 + - 2.0e-06 + - - -0.306067 + - 1.48323 + - -3.0e-06 + - - -2.360678 + - -0.140428 + - 2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.5498808514883 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.190926 + - -0.152981 + - -0.0 + - - -0.216034 + - 0.389156 + - -1.0e-06 + - - -1.314726 + - -0.319649 + - 2.0e-06 + - - 1.739409 + - 0.196826 + - 0.880699 + - - 1.739408 + - 0.196822 + - -0.880702 + - - 1.193565 + - -1.243601 + - 2.0e-06 + - - -0.302713 + - 1.483077 + - -3.0e-06 + - - -2.380753 + - -0.14844 + - 2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.65850477709139 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.189381 + - -0.152369 + - -0.0 + - - -0.216904 + - 0.388839 + - -1.0e-06 + - - -1.316598 + - -0.320313 + - 2.0e-06 + - - 1.74062 + - 0.197678 + - 0.880756 + - - 1.740619 + - 0.197674 + - -0.880759 + - - 1.193879 + - -1.244317 + - 2.0e-06 + - - -0.298995 + - 1.483642 + - -3.0e-06 + - - -2.382919 + - -0.149623 + - 2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.541791120270105 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.189381 + - -0.152369 + - -0.0 + - - -0.216904 + - 0.388839 + - -1.0e-06 + - - -1.316598 + - -0.320313 + - 2.0e-06 + - - 1.74062 + - 0.197678 + - 0.880756 + - - 1.740619 + - 0.197674 + - -0.880759 + - - 1.193879 + - -1.244317 + - 2.0e-06 + - - -0.298995 + - 1.483642 + - -3.0e-06 + - - -2.382919 + - -0.149623 + - 2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.351638489833825 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.190916 + - -0.152982 + - -0.0 + - - -0.216035 + - 0.389172 + - -0.0 + - - -1.314726 + - -0.319629 + - 1.0e-06 + - - 1.739407 + - 0.196822 + - 0.880698 + - - 1.739405 + - 0.196817 + - -0.880701 + - - 1.193557 + - -1.243602 + - 3.0e-06 + - - -0.302682 + - 1.483096 + - -3.0e-06 + - - -2.38076 + - -0.148484 + - 1.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 67.37517784360351 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1893271983 + - -0.1531826544 + - 6.08e-08 + - - -0.2124520713 + - 0.3899086106 + - 4.716e-07 + - - -1.3066676763 + - -0.3168853494 + - -1.272e-07 + - - 1.7343662571 + - 0.1954635335 + - 0.8789473544 + - - 1.7343549063 + - 0.195437872 + - -0.878964583 + - - 1.1868962481 + - -1.2413577605 + - 1.56437e-05 + - - -0.3055165219 + - 1.4804625754 + - -7.266e-07 + - - -2.3713455938 + - -0.1490498611 + - -1.201e-07 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 64.31423080914136 + value: 65.4764216658353 class: ThermoData xyz_dict: coords: @@ -64,6 +766,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 67.73367376768944 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.188475 + - -0.153315 + - 0.0 + - - -0.212866 + - 0.385503 + - -1.0e-06 + - - -1.307562 + - -0.32193 + - 1.0e-06 + - - 1.73243 + - 0.198383 + - 0.879598 + - - 1.732429 + - 0.198378 + - -0.879601 + - - 1.192973 + - -1.242199 + - 3.0e-06 + - - -0.305555 + - 1.476032 + - -3.0e-06 + - - -2.371241 + - -0.139641 + - 2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index 25021bf891..969c0043f4 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -7,13 +7,321 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.90057920738634 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1323879161 + - -2.2286e-06 + - 7.59536e-05 + - - 0.3368958907 + - 0.0001083235 + - -0.0005729442 + - - 1.5708231027 + - -3.9699e-05 + - 0.0002794955 + - - -1.5499259914 + - -0.1431520351 + - 1.0047781031 + - - -1.5512140073 + - 0.9413769663 + - -0.3779083092 + - - -1.5508464651 + - -0.7986233068 + - -0.6255648235 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.47915537027896 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1323879161 + - -2.2286e-06 + - 7.59536e-05 + - - 0.3368958907 + - 0.0001083235 + - -0.0005729442 + - - 1.5708231027 + - -3.9699e-05 + - 0.0002794955 + - - -1.5499259914 + - -0.1431520351 + - 1.0047781031 + - - -1.5512140073 + - 0.9413769663 + - -0.3779083092 + - - -1.5508464651 + - -0.7986233068 + - -0.6255648235 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.52296922058937 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1323879161 + - -2.2286e-06 + - 7.59536e-05 + - - 0.3368958907 + - 0.0001083235 + - -0.0005729442 + - - 1.5708231027 + - -3.9699e-05 + - 0.0002794955 + - - -1.5499259914 + - -0.1431520351 + - 1.0047781031 + - - -1.5512140073 + - 0.9413769663 + - -0.3779083092 + - - -1.5508464651 + - -0.7986233068 + - -0.6255648235 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.55402410360229 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1323879161 + - -2.2286e-06 + - 7.59536e-05 + - - 0.3368958907 + - 0.0001083235 + - -0.0005729442 + - - 1.5708231027 + - -3.9699e-05 + - 0.0002794955 + - - -1.5499259914 + - -0.1431520351 + - 1.0047781031 + - - -1.5512140073 + - 0.9413769663 + - -0.3779083092 + - - -1.5508464651 + - -0.7986233068 + - -0.6255648235 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.15523591758445 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.125723 + - -0.000112 + - 0.000306 + - - 0.343046 + - 7.0e-06 + - -1.5e-05 + - - 1.589889 + - 0.000167 + - -0.000341 + - - -1.561089 + - -0.144094 + - 1.011614 + - - -1.56141 + - 0.94759 + - -0.38056 + - - -1.561369 + - -0.803891 + - -0.629916 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.50034736843345 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.116164 + - -9.6e-05 + - 0.000283 + - - 0.343701 + - 2.8e-05 + - -3.6e-05 + - - 1.586734 + - 0.000137 + - -0.000307 + - - -1.563407 + - -0.143005 + - 1.003932 + - - -1.563803 + - 0.940403 + - -0.377662 + - - -1.563716 + - -0.797799 + - -0.625123 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.60621558626625 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1328706862 + - 5.7903e-06 + - 4.05209e-05 + - - 0.3371602972 + - 9.94854e-05 + - -0.0004085164 + - - 1.5716849232 + - -3.47986e-05 + - 0.0001949223 + - - -1.5513244268 + - -0.1870548331 + - 0.9975037154 + - - -1.5524436488 + - 0.9571169134 + - -0.3364046611 + - - -1.5520791295 + - -0.7704849429 + - -0.6600606147 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.36298973239797 + value: 65.40891798438281 class: ThermoData xyz_dict: coords: @@ -51,6 +359,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.66817719503584 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.131312 + - -7.4e-05 + - 0.000273 + - - 0.335714 + - 6.5e-05 + - -8.2e-05 + - - 1.570389 + - 8.4e-05 + - -0.000253 + - - -1.550196 + - -0.143307 + - 1.006021 + - - -1.550707 + - 0.942365 + - -0.378449 + - - -1.550542 + - -0.799464 + - -0.626421 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index f647bd0562..2f71258fa7 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -8,13 +8,585 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 131.08658903025233 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1345382059 + - -0.0321294195 + - -0.0002057213 + - - -0.3089568693 + - 0.0419416628 + - -0.0004583268 + - - -1.5847593588 + - 0.0112831744 + - 0.0004934274 + - - 1.5662494063 + - 0.4257589766 + - 0.889725768 + - - 1.4094506965 + - -1.0935183188 + - 0.0132233907 + - - 1.5655196175 + - 0.4030173048 + - -0.9018244437 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 130.81116826912108 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1345382059 + - -0.0321294195 + - -0.0002057213 + - - -0.3089568693 + - 0.0419416628 + - -0.0004583268 + - - -1.5847593588 + - 0.0112831744 + - 0.0004934274 + - - 1.5662494063 + - 0.4257589766 + - 0.889725768 + - - 1.4094506965 + - -1.0935183188 + - 0.0132233907 + - - 1.5655196175 + - 0.4030173048 + - -0.9018244437 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 130.0493723783454 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1345382059 + - -0.0321294195 + - -0.0002057213 + - - -0.3089568693 + - 0.0419416628 + - -0.0004583268 + - - -1.5847593588 + - 0.0112831744 + - 0.0004934274 + - - 1.5662494063 + - 0.4257589766 + - 0.889725768 + - - 1.4094506965 + - -1.0935183188 + - 0.0132233907 + - - 1.5655196175 + - 0.4030173048 + - -0.9018244437 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 130.0137708450513 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1345382059 + - -0.0321294195 + - -0.0002057213 + - - -0.3089568693 + - 0.0419416628 + - -0.0004583268 + - - -1.5847593588 + - 0.0112831744 + - 0.0004934274 + - - 1.5662494063 + - 0.4257589766 + - 0.889725768 + - - 1.4094506965 + - -1.0935183188 + - 0.0132233907 + - - 1.5655196175 + - 0.4030173048 + - -0.9018244437 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 133.10129049818846 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.125291 + - -0.065533 + - 0.000323 + - - -0.334703 + - 0.008033 + - -0.000149 + - - -1.546128 + - 0.069043 + - -0.000548 + - - 1.538814 + - 0.441946 + - 0.883964 + - - 1.460713 + - -1.112728 + - 0.015655 + - - 1.538054 + - 0.415593 + - -0.898289 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 133.1635845458036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.128175 + - -0.030835 + - -0.000128 + - - -0.31193 + - 0.131217 + - -0.001845 + - - -1.549124 + - -0.06391 + - 0.001144 + - - 1.575094 + - 0.42134 + - 0.886499 + - - 1.36529 + - -1.098885 + - 0.014108 + - - 1.574536 + - 0.397426 + - -0.898826 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 133.45103048257863 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.124325 + - -0.032724 + - -0.000164 + - - -0.31415 + - 0.144018 + - -0.001691 + - - -1.545076 + - -0.066829 + - 0.001397 + - - 1.577366 + - 0.4178 + - 0.885544 + - - 1.36305 + - -1.101078 + - 0.013313 + - - 1.576526 + - 0.395166 + - -0.897445 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 124.33325547278568 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.138344 + - -0.040704 + - -6.6e-05 + - - -0.31729 + - 0.109577 + - -0.00129 + - - -1.577246 + - -0.035511 + - 0.001036 + - - 1.573815 + - 0.421507 + - 0.87801 + - - 1.391413 + - -1.097538 + - 0.013272 + - - 1.573007 + - 0.399021 + - -0.890007 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 121.8948176694351 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.124828 + - -0.033703 + - 0.000226 + - - -0.317956 + - 0.146545 + - -0.003959 + - - -1.548168 + - -0.068613 + - -0.00018 + - - 1.578518 + - 0.425163 + - 0.883375 + - - 1.36557 + - -1.102676 + - 0.021615 + - - 1.57925 + - 0.389638 + - -0.900123 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 124.18057973346737 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.12413 + - -0.031028 + - -2.0e-05 + - - -0.316803 + - 0.14498 + - -0.001486 + - - -1.557168 + - -0.068999 + - 0.00082 + - - 1.583496 + - 0.415592 + - 0.888473 + - - 1.365203 + - -1.102377 + - 0.010379 + - - 1.583184 + - 0.398185 + - -0.897212 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 122.41009465686277 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.12413 + - -0.031028 + - -2.0e-05 + - - -0.316803 + - 0.14498 + - -0.001486 + - - -1.557168 + - -0.068999 + - 0.00082 + - - 1.583496 + - 0.415592 + - 0.888473 + - - 1.365203 + - -1.102377 + - 0.010379 + - - 1.583184 + - 0.398185 + - -0.897212 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 121.10690087071606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.12482 + - -0.033873 + - -0.000151 + - - -0.317897 + - 0.14687 + - -0.001739 + - - -1.548175 + - -0.067893 + - 0.001424 + - - 1.579433 + - 0.418462 + - 0.885892 + - - 1.365255 + - -1.103041 + - 0.013331 + - - 1.578605 + - 0.395829 + - -0.897803 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 131.18581569978372 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1354737111 + - 1.34288e-05 + - 0.0003480153 + - - 0.309308154 + - 4.61778e-05 + - -0.0430023001 + - - 1.5839755818 + - -1.70131e-05 + - 0.0185598084 + - - -1.5568983499 + - -0.8953760785 + - -0.4565112328 + - - -1.4329738563 + - -0.0012112009 + - 1.0556607308 + - - -1.5569879421 + - 0.896331719 + - -0.45458264 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 126.50835641039272 + value: 128.55237387368643 class: ThermoData xyz_dict: coords: @@ -52,6 +624,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 133.56091266510353 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.128175 + - -0.030835 + - -0.000128 + - - -0.31193 + - 0.131217 + - -0.001845 + - - -1.549124 + - -0.06391 + - 0.001144 + - - 1.575094 + - 0.42134 + - 0.886499 + - - 1.36529 + - -1.098885 + - 0.014108 + - - 1.574536 + - 0.397426 + - -0.898826 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index e3d994977e..21a5349ad2 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -9,13 +9,661 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.93634799803672 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.33356e-05 + - 1.7290097819 + - -0.1438230167 + - - -3.509e-07 + - 0.3347688137 + - 0.4304273718 + - - 1.4593887558 + - -0.5566419253 + - -0.0702764354 + - - -1.4593962101 + - -0.556629704 + - -0.0702773686 + - - -0.8885538918 + - 2.2617293407 + - 0.1931878594 + - - 0.8883754896 + - 2.2618499183 + - 0.1935375586 + - - 0.0002330225 + - 1.6879549109 + - -1.2318588089 + - - -5.8045e-06 + - 0.3314119542 + - 1.5149219286 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.781568920397998 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.33356e-05 + - 1.7290097819 + - -0.1438230167 + - - -3.509e-07 + - 0.3347688137 + - 0.4304273718 + - - 1.4593887558 + - -0.5566419253 + - -0.0702764354 + - - -1.4593962101 + - -0.556629704 + - -0.0702773686 + - - -0.8885538918 + - 2.2617293407 + - 0.1931878594 + - - 0.8883754896 + - 2.2618499183 + - 0.1935375586 + - - 0.0002330225 + - 1.6879549109 + - -1.2318588089 + - - -5.8045e-06 + - 0.3314119542 + - 1.5149219286 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.173663211589 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.33356e-05 + - 1.7290097819 + - -0.1438230167 + - - -3.509e-07 + - 0.3347688137 + - 0.4304273718 + - - 1.4593887558 + - -0.5566419253 + - -0.0702764354 + - - -1.4593962101 + - -0.556629704 + - -0.0702773686 + - - -0.8885538918 + - 2.2617293407 + - 0.1931878594 + - - 0.8883754896 + - 2.2618499183 + - 0.1935375586 + - - 0.0002330225 + - 1.6879549109 + - -1.2318588089 + - - -5.8045e-06 + - 0.3314119542 + - 1.5149219286 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.649459573771175 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.33356e-05 + - 1.7290097819 + - -0.1438230167 + - - -3.509e-07 + - 0.3347688137 + - 0.4304273718 + - - 1.4593887558 + - -0.5566419253 + - -0.0702764354 + - - -1.4593962101 + - -0.556629704 + - -0.0702773686 + - - -0.8885538918 + - 2.2617293407 + - 0.1931878594 + - - 0.8883754896 + - 2.2618499183 + - 0.1935375586 + - - 0.0002330225 + - 1.6879549109 + - -1.2318588089 + - - -5.8045e-06 + - 0.3314119542 + - 1.5149219286 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.78896678438066 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2e-05 + - 1.728949 + - -0.144492 + - - -7.0e-06 + - 0.329943 + - 0.426801 + - - 1.472282 + - -0.561718 + - -0.068759 + - - -1.472203 + - -0.56176 + - -0.068957 + - - -0.895321 + - 2.268252 + - 0.195577 + - - 0.895282 + - 2.268278 + - 0.195702 + - - 8.9e-05 + - 1.692837 + - -1.242426 + - - -8.0e-05 + - 0.328671 + - 1.522392 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.740939532723907 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2e-05 + - 1.728893 + - -0.145218 + - - -7.0e-06 + - 0.333306 + - 0.427167 + - - 1.464087 + - -0.559628 + - -0.066295 + - - -1.464008 + - -0.55967 + - -0.066494 + - - -0.888225 + - 2.262225 + - 0.194073 + - - 0.888188 + - 2.26225 + - 0.194193 + - - 8.6e-05 + - 1.694766 + - -1.233835 + - - -8.1e-05 + - 0.331312 + - 1.512247 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.629233197556992 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2e-05 + - 1.730545 + - -0.145007 + - - -7.0e-06 + - 0.335999 + - 0.429792 + - - 1.47471 + - -0.561772 + - -0.067368 + - - -1.474633 + - -0.561812 + - -0.067563 + - - -0.888605 + - 2.264663 + - 0.192542 + - - 0.888565 + - 2.26469 + - 0.192669 + - - 9.0e-05 + - 1.693855 + - -1.23318 + - - -7.8e-05 + - 0.327285 + - 1.513955 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.376197898089295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2e-05 + - 1.736857 + - -0.144587 + - - -7.0e-06 + - 0.329087 + - 0.438512 + - - 1.471528 + - -0.565989 + - -0.072062 + - - -1.471448 + - -0.566031 + - -0.07226 + - - -0.882571 + - 2.266529 + - 0.18974 + - - 0.882535 + - 2.266554 + - 0.189859 + - - 8.5e-05 + - 1.69218 + - -1.224379 + - - -8.0e-05 + - 0.334265 + - 1.511016 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.022434857655945 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2e-05 + - 1.733824 + - -0.146522 + - - -7.0e-06 + - 0.336154 + - 0.430851 + - - 1.481544 + - -0.570008 + - -0.066195 + - - -1.481464 + - -0.57005 + - -0.066397 + - - -0.889269 + - 2.269662 + - 0.192125 + - - 0.889233 + - 2.269686 + - 0.192244 + - - 8.5e-05 + - 1.700202 + - -1.23637 + - - -8.1e-05 + - 0.323983 + - 1.516102 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.966158083536406 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2e-05 + - 1.733838 + - -0.146885 + - - -7.0e-06 + - 0.333946 + - 0.43072 + - - 1.47912 + - -0.567652 + - -0.066434 + - - -1.479032 + - -0.5677 + - -0.066654 + - - -0.89088 + - 2.269171 + - 0.192553 + - - 0.890858 + - 2.269187 + - 0.19265 + - - 7.2e-05 + - 1.699079 + - -1.238017 + - - -8.9e-05 + - 0.323584 + - 1.517907 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.00094192964213 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2e-05 + - 1.733838 + - -0.146885 + - - -7.0e-06 + - 0.333946 + - 0.43072 + - - 1.47912 + - -0.567652 + - -0.066434 + - - -1.479032 + - -0.5677 + - -0.066654 + - - -0.89088 + - 2.269171 + - 0.192553 + - - 0.890858 + - 2.269187 + - 0.19265 + - - 7.2e-05 + - 1.699079 + - -1.238017 + - - -8.9e-05 + - 0.323584 + - 1.517907 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.576412631267377 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.34843e-05 + - 1.7281733617 + - -0.1436994956 + - - -4.941e-07 + - 0.3339382058 + - 0.4306169674 + - - 1.4594273946 + - -0.55625373 + - -0.0703180827 + - - -1.4594349069 + - -0.5562413818 + - -0.0703190529 + - - -0.888607764 + - 2.261171646 + - 0.1927569852 + - - 0.8884301283 + - 2.2612914894 + - 0.1931069279 + - - 0.0002334881 + - 1.6861766778 + - -1.2317079731 + - - -6.0836e-06 + - 0.331107682 + - 1.5151705344 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.30866606854011 + value: -32.32001870242851 class: ThermoData xyz_dict: coords: @@ -63,6 +711,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.96625508293847 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2e-05 + - 1.728893 + - -0.145218 + - - -7.0e-06 + - 0.333306 + - 0.427167 + - - 1.464087 + - -0.559628 + - -0.066295 + - - -1.464008 + - -0.55967 + - -0.066494 + - - -0.888225 + - 2.262225 + - 0.194073 + - - 0.888188 + - 2.26225 + - 0.194193 + - - 8.6e-05 + - 1.694766 + - -1.233835 + - - -8.1e-05 + - 0.331312 + - 1.512247 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index 91b1ecf8f4..f8d115fea4 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -7,13 +7,541 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.7785209495141028 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.7813e-06 + - -1.7408225338 + - 0.0 + - - 7.714e-07 + - -0.4222114168 + - 0.0 + - - -1.4474302951 + - 0.5160802851 + - 2.4e-09 + - - 1.4474343239 + - 0.5160737988 + - 0.0 + - - 0.9330494504 + - -2.2842161322 + - 0.0 + - - -0.9330758807 + - -2.2841995902 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.3130016799997726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.7813e-06 + - -1.7408225338 + - 0.0 + - - 7.714e-07 + - -0.4222114168 + - 0.0 + - - -1.4474302951 + - 0.5160802851 + - 2.4e-09 + - - 1.4474343239 + - 0.5160737988 + - 0.0 + - - 0.9330494504 + - -2.2842161322 + - 0.0 + - - -0.9330758807 + - -2.2841995902 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.0234356513573917 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.7813e-06 + - -1.7408225338 + - 0.0 + - - 7.714e-07 + - -0.4222114168 + - 0.0 + - - -1.4474302951 + - 0.5160802851 + - 2.4e-09 + - - 1.4474343239 + - 0.5160737988 + - 0.0 + - - 0.9330494504 + - -2.2842161322 + - 0.0 + - - -0.9330758807 + - -2.2841995902 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.6718859551872703 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.7813e-06 + - -1.7408225338 + - 0.0 + - - 7.714e-07 + - -0.4222114168 + - 0.0 + - - -1.4474302951 + - 0.5160802851 + - 2.4e-09 + - - 1.4474343239 + - 0.5160737988 + - 0.0 + - - 0.9330494504 + - -2.2842161322 + - 0.0 + - - -0.9330758807 + - -2.2841995902 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.784354254029726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -1.744319 + - 0.0 + - - -2.0e-06 + - -0.414817 + - 0.0 + - - -1.456076 + - 0.523331 + - 0.0 + - - 1.456081 + - 0.523316 + - 0.0 + - - 0.941812 + - -2.293408 + - 0.0 + - - -0.941835 + - -2.293398 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.981079890012645 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -1.739338 + - 0.0 + - - -2.0e-06 + - -0.420207 + - 0.0 + - - -1.448518 + - 0.515716 + - 0.0 + - - 1.448523 + - 0.515702 + - 0.0 + - - 0.931947 + - -2.285589 + - 0.0 + - - -0.93197 + - -2.28558 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.000783551967208 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -1.742056 + - 0.0 + - - -2.0e-06 + - -0.41972 + - 0.0 + - - -1.454365 + - 0.520068 + - 0.0 + - - 1.45437 + - 0.520053 + - 0.0 + - - 0.931072 + - -2.288825 + - 0.0 + - - -0.931095 + - -2.288816 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.39508234978238 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -1.73426 + - -0.0 + - - -2.0e-06 + - -0.426542 + - 0.0 + - - -1.457733 + - 0.513661 + - -0.0 + - - 1.457738 + - 0.513646 + - -0.0 + - - 0.919104 + - -2.282905 + - 0.0 + - - -0.919127 + - -2.282896 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.3565627288335553 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -1.74483 + - 0.0 + - - -2.0e-06 + - -0.420576 + - 0.0 + - - -1.461632 + - 0.525865 + - 0.0 + - - 1.461637 + - 0.52585 + - 0.0 + - - 0.932064 + - -2.292807 + - 0.0 + - - -0.932087 + - -2.292798 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.11607062354345755 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -1.74404 + - 0.0 + - - -2.0e-06 + - -0.418358 + - -0.0 + - - -1.45846 + - 0.525256 + - 0.0 + - - 1.458465 + - 0.525242 + - 0.0 + - - 0.932049 + - -2.293702 + - -0.0 + - - -0.932072 + - -2.293693 + - -0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.9866036521360285 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -1.74404 + - 0.0 + - - -2.0e-06 + - -0.418358 + - -0.0 + - - -1.45846 + - 0.525256 + - 0.0 + - - 1.458465 + - 0.525242 + - 0.0 + - - 0.932049 + - -2.293702 + - -0.0 + - - -0.932072 + - -2.293693 + - -0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.9831069638061445 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.6879e-06 + - -1.7407138348 + - 0.0 + - - 6.984e-07 + - -0.4220137397 + - 0.0 + - - -1.447394009 + - 0.5160255473 + - 0.0 + - - 1.447397998 + - 0.5160191317 + - 0.0 + - - 0.9329653245 + - -2.2842049599 + - 0.0 + - - -0.9329911997 + - -2.284189137 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.21917134779950592 + value: 1.6518522550128694 class: ThermoData xyz_dict: coords: @@ -51,6 +579,50 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.727151148945648 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -1.739338 + - 0.0 + - - -2.0e-06 + - -0.420207 + - 0.0 + - - -1.448518 + - 0.515716 + - 0.0 + - - 1.448523 + - 0.515702 + - 0.0 + - - 0.931947 + - -2.285589 + - 0.0 + - - -0.93197 + - -2.28558 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index 5f3dd43613..850e889c49 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -9,13 +9,391 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -121.54511407630321 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.368729578 + - -2.5279e-06 + - 0.0906655126 + - - 0.0615476624 + - -4.67e-08 + - -0.3582053592 + - - 0.7108494679 + - -1.097844456 + - 0.1357365464 + - - 0.7108448039 + - 1.097846716 + - 0.1357367363 + - - -1.4027780207 + - -0.0002534156 + - 1.1794014337 + - - -1.8733092516 + - -0.8872649702 + - -0.288115967 + - - -1.8731676407 + - 0.8875157757 + - -0.287705284 + - - 0.1970979601 + - -2.2821e-06 + - -1.4416006473 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -118.98864024466128 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.368729578 + - -2.5279e-06 + - 0.0906655126 + - - 0.0615476624 + - -4.67e-08 + - -0.3582053592 + - - 0.7108494679 + - -1.097844456 + - 0.1357365464 + - - 0.7108448039 + - 1.097846716 + - 0.1357367363 + - - -1.4027780207 + - -0.0002534156 + - 1.1794014337 + - - -1.8733092516 + - -0.8872649702 + - -0.288115967 + - - -1.8731676407 + - 0.8875157757 + - -0.287705284 + - - 0.1970979601 + - -2.2821e-06 + - -1.4416006473 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -120.98836598212245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.368729578 + - -2.5279e-06 + - 0.0906655126 + - - 0.0615476624 + - -4.67e-08 + - -0.3582053592 + - - 0.7108494679 + - -1.097844456 + - 0.1357365464 + - - 0.7108448039 + - 1.097846716 + - 0.1357367363 + - - -1.4027780207 + - -0.0002534156 + - 1.1794014337 + - - -1.8733092516 + - -0.8872649702 + - -0.288115967 + - - -1.8731676407 + - 0.8875157757 + - -0.287705284 + - - 0.1970979601 + - -2.2821e-06 + - -1.4416006473 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -121.01698531707888 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.368729578 + - -2.5279e-06 + - 0.0906655126 + - - 0.0615476624 + - -4.67e-08 + - -0.3582053592 + - - 0.7108494679 + - -1.097844456 + - 0.1357365464 + - - 0.7108448039 + - 1.097846716 + - 0.1357367363 + - - -1.4027780207 + - -0.0002534156 + - 1.1794014337 + - - -1.8733092516 + - -0.8872649702 + - -0.288115967 + - - -1.8731676407 + - 0.8875157757 + - -0.287705284 + - - 0.1970979601 + - -2.2821e-06 + - -1.4416006473 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -115.89470566288857 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.365269 + - 1.0e-06 + - 0.089682 + - - 0.072991 + - 5.0e-06 + - -0.350714 + - - 0.71093 + - -1.093085 + - 0.134233 + - - 0.710992 + - 1.092961 + - 0.134454 + - - -1.407926 + - -0.000107 + - 1.187671 + - - -1.876472 + - -0.894261 + - -0.290728 + - - -1.876422 + - 0.894368 + - -0.29055 + - - 0.193532 + - 0.000112 + - -1.448136 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -121.13323314171707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.369796 + - 1.0e-06 + - 0.089144 + - - 0.066361 + - 5.0e-06 + - -0.359088 + - - 0.714581 + - -1.104644 + - 0.135966 + - - 0.714635 + - 1.104535 + - 0.136161 + - - -1.405131 + - -0.000123 + - 1.17995 + - - -1.879748 + - -0.888955 + - -0.286172 + - - -1.879688 + - 0.889078 + - -0.285968 + - - 0.201141 + - 9.7e-05 + - -1.444081 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -122.35924724894964 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3679631448 + - -2.6602e-06 + - 0.0903769076 + - - 0.0626230669 + - -7.45e-08 + - -0.3580059739 + - - 0.7101008463 + - -1.09752546 + - 0.1357652418 + - - 0.710095938 + - 1.0975278035 + - 0.1357654896 + - - -1.4012272791 + - -0.000255757 + - 1.1791483859 + - - -1.8728788027 + - -0.8873138542 + - -0.2878625032 + - - -1.87273552 + - 0.8875666746 + - -0.2874481061 + - - 0.1971110103 + - -1.7468e-06 + - -1.4418399614 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -120.92938634349356 + value: -123.09983611669868 class: ThermoData xyz_dict: coords: @@ -63,6 +441,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -123.2702647831943 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.367828 + - 1.0e-06 + - 0.092095 + - - 0.065762 + - 6.0e-06 + - -0.354044 + - - 0.713045 + - -1.094826 + - 0.132627 + - - 0.713107 + - 1.094703 + - 0.132847 + - - -1.410194 + - -0.000107 + - 1.18103 + - - -1.871873 + - -0.887368 + - -0.289264 + - - -1.871824 + - 0.887475 + - -0.289086 + - - 0.192161 + - 0.000111 + - -1.440291 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index e02f8b8fb6..c530f633cf 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -7,13 +7,585 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.50931137124712 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.3803646481 + - - 0.0 + - 0.0 + - 0.067672691 + - - 1.0775742984 + - 0.0 + - -0.6950827568 + - - -1.0775742984 + - 5.1e-09 + - -0.6950827568 + - - 0.9370307254 + - 0.0 + - 1.911624121 + - - -0.9370307254 + - -4.47e-08 + - 1.911624121 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -82.25452644052729 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.3803646481 + - - 0.0 + - 0.0 + - 0.067672691 + - - 1.0775742984 + - 0.0 + - -0.6950827568 + - - -1.0775742984 + - 5.1e-09 + - -0.6950827568 + - - 0.9370307254 + - 0.0 + - 1.911624121 + - - -0.9370307254 + - -4.47e-08 + - 1.911624121 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -83.88402748066184 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.3803646481 + - - 0.0 + - 0.0 + - 0.067672691 + - - 1.0775742984 + - 0.0 + - -0.6950827568 + - - -1.0775742984 + - 5.1e-09 + - -0.6950827568 + - - 0.9370307254 + - 0.0 + - 1.911624121 + - - -0.9370307254 + - -4.47e-08 + - 1.911624121 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -83.98888835887475 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.3803646481 + - - 0.0 + - 0.0 + - 0.067672691 + - - 1.0775742984 + - 0.0 + - -0.6950827568 + - - -1.0775742984 + - 5.1e-09 + - -0.6950827568 + - - 0.9370307254 + - 0.0 + - 1.911624121 + - - -0.9370307254 + - -4.47e-08 + - 1.911624121 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.72041474984998 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.379516 + - - 0.0 + - 0.0 + - 0.056603 + - - 1.073919 + - 0.0 + - -0.695446 + - - -1.073919 + - 0.0 + - -0.695446 + - - 0.945469 + - 0.0 + - 1.917947 + - - -0.945469 + - 0.0 + - 1.917947 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.77987105390328 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.377898 + - - 0.0 + - 0.0 + - 0.064309 + - - 1.073917 + - 0.0 + - -0.692635 + - - -1.073917 + - 0.0 + - -0.692635 + - - 0.936064 + - 0.0 + - 1.912091 + - - -0.936064 + - 0.0 + - 1.912091 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -80.02678369312919 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.38037 + - - 0.0 + - 0.0 + - 0.064817 + - - 1.080424 + - 0.0 + - -0.697978 + - - -1.080424 + - 0.0 + - -0.697978 + - - 0.935018 + - 0.0 + - 1.915944 + - - -0.935018 + - 0.0 + - 1.915944 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -91.84323646703922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 1.374721 + - - 0.0 + - -0.0 + - 0.077188 + - - 1.089353 + - 0.0 + - -0.693519 + - - -1.089353 + - 0.0 + - -0.693519 + - - 0.923662 + - -0.0 + - 1.908124 + - - -0.923662 + - -0.0 + - 1.908124 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.08148469925315 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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- 0.0 + - 0.0 + - 1.3799516917 + - - 0.0 + - 0.0 + - 0.0670220773 + - - 1.0773514764 + - 3.0e-10 + - -0.6947293406 + - - -1.0773514764 + - -3.0e-10 + - -0.6947293406 + - - 0.9367397589 + - 0.0 + - 1.9116331909 + - - -0.9367397589 + - -2.61e-08 + - 1.9116331909 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -85.2521091805181 + value: -86.54019880273017 class: ThermoData xyz_dict: coords: @@ -51,6 +623,50 @@ calculated_data: - F - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.1651969624384 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.377898 + - - 0.0 + - 0.0 + - 0.064309 + - - 1.073917 + - 0.0 + - -0.692635 + - - -1.073917 + - 0.0 + - -0.692635 + - - 0.936064 + - 0.0 + - 1.912091 + - - -0.936064 + - 0.0 + - 1.912091 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index d7fc7aa11b..39a191a9fe 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -17,13 +17,1235 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -93.02368286098313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5510495073 + - 1.7863124625 + - 0.0121709376 + - - 0.0037626879 + - 0.3963552566 + - 0.2375332513 + - - -1.318112465 + - 0.3863415364 + - -0.1870612009 + - - -1.9948226854 + - -0.8238745152 + - 0.1007270033 + - - 0.7175304092 + - -0.5760599636 + - -0.5041887835 + - - 1.8834948907 + - -1.0371321651 + - 0.1394323173 + - - -0.011191596 + - 2.5108093861 + - 0.5996665325 + - - 0.4611816008 + - 2.0344967284 + - -1.044849668 + - - 1.5998542105 + - 1.8390948872 + - 0.3037048387 + - - 0.0552511421 + - 0.1129271727 + - 1.304885288 + - - -3.0326483455 + - -0.6820869314 + - -0.1910875108 + - - -1.9507232121 + - -1.0479068936 + - 1.1731391429 + - - -1.5694639979 + - -1.6595129856 + - -0.4565481423 + - - 2.30032413 + - -1.8283865863 + - -0.4795022396 + - - 2.6347752829 + - -0.2480615685 + - 0.2491661621 + - - 1.6563908294 + - -1.443592024 + - 1.1322444145 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.74668937722907 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5510495073 + - 1.7863124625 + - 0.0121709376 + - - 0.0037626879 + - 0.3963552566 + - 0.2375332513 + - - -1.318112465 + - 0.3863415364 + - -0.1870612009 + - - -1.9948226854 + - -0.8238745152 + - 0.1007270033 + - - 0.7175304092 + - -0.5760599636 + - -0.5041887835 + - - 1.8834948907 + - -1.0371321651 + - 0.1394323173 + - - -0.011191596 + - 2.5108093861 + - 0.5996665325 + - - 0.4611816008 + - 2.0344967284 + - -1.044849668 + - - 1.5998542105 + - 1.8390948872 + - 0.3037048387 + - - 0.0552511421 + - 0.1129271727 + - 1.304885288 + - - -3.0326483455 + - -0.6820869314 + - -0.1910875108 + - - -1.9507232121 + - -1.0479068936 + - 1.1731391429 + - - -1.5694639979 + - -1.6595129856 + - -0.4565481423 + - - 2.30032413 + - -1.8283865863 + - -0.4795022396 + - - 2.6347752829 + - -0.2480615685 + - 0.2491661621 + - - 1.6563908294 + - -1.443592024 + - 1.1322444145 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -92.91048861277474 + value: -91.64894827976093 class: ThermoData xyz_dict: coords: @@ -111,6 +1333,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.13789463638835 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.544335 + - 1.795632 + - 0.00735 + - - 0.007341 + - 0.399979 + - 0.233701 + - - -1.311067 + - 0.377601 + - -0.18448 + - - -1.987899 + - -0.82384 + - 0.103731 + - - 0.728269 + - -0.564744 + - -0.501658 + - - 1.87819 + - -1.046085 + - 0.139579 + - - -0.022994 + - 2.517305 + - 0.59456 + - - 0.456914 + - 2.045233 + - -1.049916 + - - 1.592726 + - 1.854207 + - 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.88601569239551 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0018016408 + - 0.0031120136 + - 1.7607750115 + - - 0.0005863237 + - -0.0002813455 + - 0.2490435918 + - - -0.958322835 + - 1.3669281149 + - -0.3628637533 + - - 1.6643945978 + - 0.1455441097 + - -0.3603579938 + - - -0.705129658 + - -1.5141659803 + - -0.3601458809 + - - -1.0262940984 + - -0.0839126266 + - 2.1169998828 + - - 0.4330964506 + - 0.9346400925 + - 2.1181332629 + - - 0.584473768 + - -0.8389176283 + - 2.1232049117 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.717167302485926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0018016408 + - 0.0031120136 + - 1.7607750115 + - - 0.0005863237 + - -0.0002813455 + - 0.2490435918 + - - -0.958322835 + - 1.3669281149 + - -0.3628637533 + - - 1.6643945978 + - 0.1455441097 + - -0.3603579938 + - - -0.705129658 + - -1.5141659803 + - -0.3601458809 + - - -1.0262940984 + - -0.0839126266 + - 2.1169998828 + - - 0.4330964506 + - 0.9346400925 + - 2.1181332629 + - - 0.584473768 + - -0.8389176283 + - 2.1232049117 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.51593374306068 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0018016408 + - 0.0031120136 + - 1.7607750115 + - - 0.0005863237 + - -0.0002813455 + - 0.2490435918 + - - -0.958322835 + - 1.3669281149 + - -0.3628637533 + - - 1.6643945978 + - 0.1455441097 + - -0.3603579938 + - - -0.705129658 + - -1.5141659803 + - -0.3601458809 + - - -1.0262940984 + - -0.0839126266 + - 2.1169998828 + - - 0.4330964506 + - 0.9346400925 + - 2.1181332629 + - - 0.584473768 + - -0.8389176283 + - 2.1232049117 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.052344949707155 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.002173 + - 0.003036 + - 1.761007 + - - -0.000287 + - 0.000475 + - 0.245919 + - - -0.963733 + - 1.376518 + - -0.371304 + - - 1.675099 + - 0.146029 + - -0.365797 + - - -0.710047 + - -1.524045 + - -0.365992 + - - -1.034087 + - -0.085634 + - 2.125888 + - - 0.435803 + - 0.94157 + - 2.125921 + - - 0.590428 + - -0.845001 + - 2.129146 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.042695096642205 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.002173 + - 0.003042 + - 1.76161 + - - -0.000292 + - 0.000462 + - 0.248751 + - - -0.959001 + - 1.370226 + - -0.368727 + - - 1.667238 + - 0.144931 + - -0.363342 + - - -0.706917 + - -1.51672 + - -0.3636 + - - -1.025769 + - -0.08539 + - 2.122266 + - - 0.431814 + - 0.934275 + - 2.122312 + - - 0.586103 + - -0.83788 + - 2.125519 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.125739145757457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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- 0.581996 + - -0.831704 + - 2.128112 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.14906554478719 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.002163 + - 0.003116 + - 1.765674 + - - -0.00032 + - 0.000455 + - 0.249637 + - - -0.969354 + - 1.385132 + - -0.37659 + - - 1.685421 + - 0.146353 + - -0.371241 + - - -0.714758 + - -1.533379 + - -0.371189 + - - -1.02655 + - -0.085513 + - 2.128406 + - - 0.432055 + - 0.935147 + - 2.128392 + - - 0.586672 + - -0.838364 + - 2.131701 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.67280518982841 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.002187 + - 0.003053 + - 1.766167 + - - -0.000316 + - 0.000496 + - 0.24752 + - - -0.967633 + - 1.382685 + - -0.37549 + - - 1.682435 + - 0.146241 + - -0.370088 + - - -0.713418 + - -1.530543 + - -0.370315 + - - -1.028397 + - -0.085709 + - 2.127903 + - - 0.43285 + - 0.936702 + - 2.127944 + - - 0.587668 + - -0.839979 + - 2.131149 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.46782873337134 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.002187 + - 0.003053 + - 1.766167 + - - -0.000316 + - 0.000496 + - 0.24752 + - - -0.967633 + - 1.382685 + - -0.37549 + - - 1.682435 + - 0.146241 + - -0.370088 + - - -0.713418 + - -1.530543 + - -0.370315 + - - -1.028397 + - -0.085709 + - 2.127903 + - - 0.43285 + - 0.936702 + - 2.127944 + - - 0.587668 + - -0.839979 + - 2.131149 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.75121877668106 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0019068649 + - 0.003192215 + - 1.7600862102 + - - 0.0005902356 + - -0.0002570651 + - 0.248455285 + - - -1.0010889039 + - 1.3358319599 + - -0.3627282703 + - - 1.6588766829 + - 0.1981102308 + - -0.3601716029 + - - -0.6567859861 + - -1.5356818809 + - -0.3598967627 + - - -1.0231376604 + - -0.1161649681 + - 2.116305155 + - - 0.4033565359 + - 0.9480121082 + - 2.1174279275 + - - 0.6106504218 + - -0.8198833062 + - 2.1225607556 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.134332966833774 + value: -34.45149267848506 class: ThermoData xyz_dict: coords: @@ -63,6 +711,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.37894232600425 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.002173 + - 0.003042 + - 1.76161 + - - -0.000292 + - 0.000462 + - 0.248751 + - - -0.959001 + - 1.370226 + - -0.368727 + - - 1.667238 + - 0.144931 + - -0.363342 + - - -0.706917 + - -1.51672 + - -0.3636 + - - -1.025769 + - -0.08539 + - 2.122266 + - - 0.431814 + - 0.934275 + - 2.122312 + - - 0.586103 + - -0.83788 + - 2.125519 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index 092dfcbad8..fc8ec51140 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -11,13 +11,845 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.29308019244452 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9289873321 + - -0.2157214559 + - 1.47228e-05 + - - 0.6877616225 + - 0.1769685994 + - -5.0732e-05 + - - -0.5548335315 + - 0.5638070082 + - -1.08256e-05 + - - -1.7351726092 + - -0.3680537978 + - -1.18989e-05 + - - 2.4628273384 + - -0.3829651635 + - -0.9274263695 + - - 2.4626109742 + - -0.383127446 + - 0.9275535884 + - - -0.7551127747 + - 1.6314353248 + - 0.0001673451 + - - -1.4112344234 + - -1.4071855241 + - -0.0017006349 + - - -2.3588399562 + - -0.2012351578 + - 0.8800532004 + - - -2.3607080418 + - -0.1989241568 + - -0.8782947267 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.025783812329635 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9289873321 + - -0.2157214559 + - 1.47228e-05 + - - 0.6877616225 + - 0.1769685994 + - -5.0732e-05 + - - -0.5548335315 + - 0.5638070082 + - -1.08256e-05 + - - -1.7351726092 + - -0.3680537978 + - -1.18989e-05 + - - 2.4628273384 + - -0.3829651635 + - -0.9274263695 + - - 2.4626109742 + - -0.383127446 + - 0.9275535884 + - - -0.7551127747 + - 1.6314353248 + - 0.0001673451 + - - -1.4112344234 + - -1.4071855241 + - -0.0017006349 + - - -2.3588399562 + - -0.2012351578 + - 0.8800532004 + - - -2.3607080418 + - -0.1989241568 + - -0.8782947267 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.27684192934076 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9289873321 + - -0.2157214559 + - 1.47228e-05 + - - 0.6877616225 + - 0.1769685994 + - -5.0732e-05 + - - -0.5548335315 + - 0.5638070082 + - -1.08256e-05 + - - -1.7351726092 + - -0.3680537978 + - -1.18989e-05 + - - 2.4628273384 + - -0.3829651635 + - -0.9274263695 + - - 2.4626109742 + - -0.383127446 + - 0.9275535884 + - - -0.7551127747 + - 1.6314353248 + - 0.0001673451 + - - -1.4112344234 + - -1.4071855241 + - -0.0017006349 + - - -2.3588399562 + - -0.2012351578 + - 0.8800532004 + - - -2.3607080418 + - -0.1989241568 + - -0.8782947267 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.50730458691696 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9289873321 + - -0.2157214559 + - 1.47228e-05 + - - 0.6877616225 + - 0.1769685994 + - -5.0732e-05 + - - -0.5548335315 + - 0.5638070082 + - -1.08256e-05 + - - -1.7351726092 + - -0.3680537978 + - -1.18989e-05 + - - 2.4628273384 + - -0.3829651635 + - -0.9274263695 + - - 2.4626109742 + - -0.383127446 + - 0.9275535884 + - - -0.7551127747 + - 1.6314353248 + - 0.0001673451 + - - -1.4112344234 + - -1.4071855241 + - -0.0017006349 + - - -2.3588399562 + - -0.2012351578 + - 0.8800532004 + - - -2.3607080418 + - -0.1989241568 + - -0.8782947267 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.16324201462371 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.944975 + - -0.213436 + - -0.000201 + - - 0.694915 + - 0.174176 + - 9.5e-05 + - - -0.558197 + - 0.55631 + - 0.000387 + - - -1.745164 + - -0.368481 + - 1.0e-06 + - - 2.48708 + - -0.379529 + - -0.936608 + - - 2.487225 + - -0.380489 + - 0.935952 + - - -0.760681 + - 1.635052 + - 0.000955 + - - -1.433106 + - -1.421703 + - -0.000558 + - - -2.375318 + - -0.193903 + - 0.886418 + - - -2.375444 + - -0.192999 + - -0.886148 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.55951618009758 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.929256 + - -0.213862 + - -0.000198 + - - 0.688713 + - 0.175348 + - 9.5e-05 + - - -0.553513 + - 0.558803 + - 0.000383 + - - -1.735341 + - -0.368317 + - 3.0e-06 + - - 2.465061 + - -0.380076 + - -0.927745 + - - 2.465206 + - -0.381017 + - 0.927095 + - - -0.756244 + - 1.626423 + - 0.000938 + - - -1.418325 + - -1.410256 + - -0.000556 + - - -2.359195 + - -0.196476 + - 0.88012 + - - -2.359332 + - -0.195572 + - -0.87984 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.14903860519753 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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- -1.4110021233 + - -1.4071337038 + - -0.0017090237 + - - -2.3587198615 + - -0.2011476032 + - 0.8801195133 + - - -2.3605965106 + - -0.1988241667 + - -0.8783520852 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.960964012651814 + value: 39.809940240612875 class: ThermoData xyz_dict: coords: @@ -75,6 +907,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.77424549161164 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.929256 + - -0.213862 + - -0.000198 + - - 0.688713 + - 0.175348 + - 9.5e-05 + - - -0.553513 + - 0.558803 + - 0.000383 + - - -1.735341 + - -0.368317 + - 3.0e-06 + - - 2.465061 + - -0.380076 + - -0.927745 + - - 2.465206 + - -0.381017 + - 0.927095 + - - -0.756244 + - 1.626423 + - 0.000938 + - - -1.418325 + - -1.410256 + - -0.000556 + - - -2.359195 + - -0.196476 + - 0.88012 + - - -2.359332 + - -0.195572 + - -0.87984 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index 86d846c1f8..2774f84675 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -19,13 +19,1261 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.812333069823598 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5266670935 + - 0.0911867798 + - -0.2571760157 + - - 1.2290188361 + - 0.7008088944 + - 0.2568337534 + - - -0.0268832674 + - -0.0333961184 + - -0.2145503771 + - - -0.1043336811 + - -1.4369876263 + - 0.1963151915 + - - -1.2893878307 + - 0.675654575 + - 0.277072337 + - - -2.5445888777 + - 0.1311273046 + - -0.2189702849 + - - 2.6674386515 + - -0.9257558844 + - 0.1132085158 + - - 3.3910545638 + - 0.6745558047 + - 0.0607470018 + - - 2.5345167481 + - 0.0536660997 + - -1.3492329345 + - - 1.1639976056 + - 1.7445518698 + - -0.0656377461 + - - 1.2335484295 + - 0.7165898997 + - 1.3530847653 + - - -0.0426414659 + - -0.0279521006 + - -1.3115920324 + - - 0.053973873 + - -1.5176550662 + - 1.1962413216 + - - 0.6013828594 + - -1.9976092292 + - -0.2629980129 + - - -1.237508801 + - 1.7352038326 + - 0.0162663888 + - - -1.3009089594 + - 0.6281217962 + - 1.3726342769 + - - -2.5144654433 + - -0.8792184769 + - -0.1297637412 + - - -2.6444191393 + - 0.3309989221 + - -1.2074503352 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.766437138873333 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.53019 + - 0.090898 + - -0.251314 + - - 1.230735 + - 0.7014 + - 0.255198 + - - -0.027777 + - -0.033069 + - -0.215297 + - - -0.104653 + - -1.435721 + - 0.186211 + - - -1.29313 + - 0.677841 + - 0.275317 + - - -2.546781 + - 0.132114 + - -0.212582 + - - 2.666551 + - -0.92665 + - 0.120628 + - - 3.393245 + - 0.67412 + - 0.072438 + - - 2.544957 + - 0.052739 + - -1.343575 + - - 1.168944 + - 1.744261 + - -0.070702 + - - 1.234457 + - 0.72179 + - 1.35132 + - - -0.04413 + - -0.022251 + - -1.312103 + - - 0.058545 + - -1.52623 + - 1.182518 + - - 0.590448 + - -1.997011 + - -0.285048 + - 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.215777922455993 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7554942626 + - -0.7121159322 + - 0.0029469221 + - - -0.4735146472 + - 0.0354249931 + - -0.3227332726 + - - -0.528884957 + - 1.3823072001 + - 0.2357865975 + - - 0.7358824406 + - -0.674023568 + - 0.2678371726 + - - 1.9684234785 + - 0.0188621471 + - -0.1099307163 + - - -1.8834097277 + - -0.7804687339 + - 1.0848081683 + - - -1.7407898838 + - -1.7195340507 + - -0.4171134453 + - - -2.6232910702 + - -0.1907572704 + - -0.4046425569 + - - -0.344081471 + - 0.0433000438 + - -1.4186156688 + - - -1.2214941247 + - 1.9462093823 + - -0.2406129291 + - - 0.3748256072 + - 1.8268870093 + - 0.1175731275 + - - 0.6459091022 + - -0.6391316285 + - 1.3561570875 + - - 0.7163413834 + - -1.7280683945 + - -0.037334742 + - - 2.2116709215 + - -0.1828772901 + - -1.0724133984 + - - 2.746308428 + - -0.279457455 + - 0.4628982559 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.976119654953418 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7554942626 + - -0.7121159322 + - 0.0029469221 + - - -0.4735146472 + - 0.0354249931 + - -0.3227332726 + - - -0.528884957 + - 1.3823072001 + - 0.2357865975 + - - 0.7358824406 + - -0.674023568 + - 0.2678371726 + - - 1.9684234785 + - 0.0188621471 + - -0.1099307163 + - - -1.8834097277 + - -0.7804687339 + - 1.0848081683 + - - -1.7407898838 + - -1.7195340507 + - -0.4171134453 + - - -2.6232910702 + - -0.1907572704 + - -0.4046425569 + - - -0.344081471 + - 0.0433000438 + - -1.4186156688 + - - -1.2214941247 + - 1.9462093823 + - -0.2406129291 + - - 0.3748256072 + - 1.8268870093 + - 0.1175731275 + - - 0.6459091022 + - -0.6391316285 + - 1.3561570875 + - - 0.7163413834 + - -1.7280683945 + - -0.037334742 + - - 2.2116709215 + - -0.1828772901 + - -1.0724133984 + - - 2.746308428 + - -0.279457455 + - 0.4628982559 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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value: -16.630023115617977 + value: -15.336813221468805 class: ThermoData xyz_dict: coords: @@ -105,6 +1173,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.267151506511478 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.757883 + - -0.71241 + - 0.00517 + - - -0.475385 + - 0.036184 + - -0.319374 + - - -0.529617 + - 1.382461 + - 0.23174 + - - 0.738708 + - -0.672573 + - 0.267772 + - - 1.967689 + - 0.020236 + - -0.105294 + - - -1.891752 + - -0.77692 + - 1.086871 + - - -1.740828 + - -1.722068 + - -0.410832 + - - -2.624748 + - -0.193816 + - -0.409291 + - - -0.348881 + - 0.038903 + - -1.416324 + - - -1.209622 + - 1.949544 + - -0.255901 + - - 0.38 + - 1.815969 + - 0.127515 + - - 0.650481 + - -0.644933 + - 1.356846 + - - 0.719955 + - -1.726516 + - -0.041521 + - - 2.203184 + - -0.162393 + - -1.071828 + - - 2.747103 + - -0.285115 + - 0.459059 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index 1f3599b4ad..a53f269849 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -9,13 +9,715 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.85638153090549 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4888515996 + - -0.5757086495 + - 6.11815e-05 + - - -2.1556517198 + - 0.070373832 + - -3.19193e-05 + - - 0.4888515996 + - 0.5757086495 + - 6.11815e-05 + - - 2.1556517198 + - -0.070373832 + - -3.19193e-05 + - - -0.3736892347 + - -1.1913629764 + - 0.8874203689 + - - -0.3736093123 + - -1.1914244605 + - -0.8872447835 + - - 0.3736093123 + - 1.1914244605 + - -0.8872447835 + - - 0.3736892347 + - 1.1913629764 + - 0.8874203689 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.503993733877195 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4888515996 + - -0.5757086495 + - 6.11815e-05 + - - -2.1556517198 + - 0.070373832 + - -3.19193e-05 + - - 0.4888515996 + - 0.5757086495 + - 6.11815e-05 + - - 2.1556517198 + - -0.070373832 + - -3.19193e-05 + - - -0.3736892347 + - -1.1913629764 + - 0.8874203689 + - - -0.3736093123 + - -1.1914244605 + - -0.8872447835 + - - 0.3736093123 + - 1.1914244605 + - -0.8872447835 + - - 0.3736892347 + - 1.1913629764 + - 0.8874203689 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.09240406339957 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4888515996 + - -0.5757086495 + - 6.11815e-05 + - - -2.1556517198 + - 0.070373832 + - -3.19193e-05 + - - 0.4888515996 + - 0.5757086495 + - 6.11815e-05 + - - 2.1556517198 + - -0.070373832 + - -3.19193e-05 + - - -0.3736892347 + - -1.1913629764 + - 0.8874203689 + - - -0.3736093123 + - -1.1914244605 + - -0.8872447835 + - - 0.3736093123 + - 1.1914244605 + - -0.8872447835 + - - 0.3736892347 + - 1.1913629764 + - 0.8874203689 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.64733819659284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4888515996 + - -0.5757086495 + - 6.11815e-05 + - - -2.1556517198 + - 0.070373832 + - -3.19193e-05 + - - 0.4888515996 + - 0.5757086495 + - 6.11815e-05 + - - 2.1556517198 + - -0.070373832 + - -3.19193e-05 + - - -0.3736892347 + - -1.1913629764 + - 0.8874203689 + - - -0.3736093123 + - -1.1914244605 + - -0.8872447835 + - - 0.3736093123 + - 1.1914244605 + - -0.8872447835 + - - 0.3736892347 + - 1.1913629764 + - 0.8874203689 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.91704818252884 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.494338 + - -0.573766 + - 5.1e-05 + - - -2.168041 + - 0.070626 + - 5.1e-05 + - - 0.494338 + - 0.573766 + - 5.1e-05 + - - 2.168041 + - -0.070626 + - 5.1e-05 + - - -0.374495 + - -1.199146 + - 0.893673 + - - -0.374495 + - -1.199146 + - -0.89357 + - - 0.374495 + - 1.199146 + - -0.89357 + - - 0.374495 + - 1.199146 + - 0.893673 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.863986265408247 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.490051 + - -0.575271 + - 5.1e-05 + - - -2.160157 + - 0.066467 + - 5.2e-05 + - - 0.490051 + - 0.575271 + - 5.1e-05 + - - 2.160157 + - -0.066467 + - 5.2e-05 + - - -0.377002 + - -1.191599 + - 0.888215 + - - -0.377002 + - -1.191599 + - -0.888113 + - - 0.377002 + - 1.191599 + - -0.888113 + - - 0.377002 + - 1.191599 + - 0.888215 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.702570329984788 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.486399 + - -0.577527 + - 5.1e-05 + - - -2.171043 + - 0.068732 + - 5.3e-05 + - - 0.486399 + - 0.577527 + - 5.1e-05 + - - 2.171043 + - -0.068732 + - 5.3e-05 + - - -0.376916 + - -1.192554 + - 0.888627 + - - -0.376917 + - -1.192553 + - -0.888526 + - - 0.376917 + - 1.192553 + - -0.888526 + - - 0.376916 + - 1.192554 + - 0.888627 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.36188814431148 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.489689 + - -0.583499 + - 5.1e-05 + - - -2.179066 + - 0.066003 + - 5.1e-05 + - - 0.489689 + - 0.583499 + - 5.1e-05 + - - 2.179066 + - -0.066003 + - 5.1e-05 + - - -0.378587 + - -1.187873 + - 0.882996 + - - -0.378587 + - -1.187873 + - -0.882894 + - - 0.378587 + - 1.187873 + - -0.882894 + - - 0.378587 + - 1.187873 + - 0.882996 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.449635324608344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.486947 + - -0.580151 + - 5.1e-05 + - - -2.183467 + - 0.065283 + - 5.2e-05 + - - 0.486947 + - 0.580151 + - 5.1e-05 + - - 2.183467 + - -0.065283 + - 5.2e-05 + - - -0.381655 + - -1.195251 + - 0.890639 + - - -0.381656 + - -1.195251 + - -0.890537 + - - 0.381656 + - 1.195251 + - -0.890537 + - - 0.381655 + - 1.195251 + - 0.890639 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.524073007385248 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.488154 + - -0.58012 + - 5.0e-05 + - - -2.177889 + - 0.06737 + - 5.8e-05 + - - 0.488154 + - 0.58012 + - 5.0e-05 + - - 2.177889 + - -0.06737 + - 5.8e-05 + - - -0.379999 + - -1.197473 + - 0.890986 + - - -0.380005 + - -1.197468 + - -0.890889 + - - 0.380005 + - 1.197468 + - -0.890889 + - - 0.379999 + - 1.197473 + - 0.890986 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.67306358708973 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.488154 + - -0.58012 + - 5.0e-05 + - - -2.177889 + - 0.06737 + - 5.8e-05 + - - 0.488154 + - 0.58012 + - 5.0e-05 + - - 2.177889 + - -0.06737 + - 5.8e-05 + - - -0.379999 + - -1.197473 + - 0.890986 + - - -0.380005 + - -1.197468 + - -0.890889 + - - 0.380005 + - 1.197468 + - -0.890889 + - - 0.379999 + - 1.197473 + - 0.890986 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.19048594218735 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.486949 + - -0.580159 + - 5.1e-05 + - - -2.183441 + - 0.065286 + - 5.3e-05 + - - 0.486949 + - 0.580159 + - 5.1e-05 + - - 2.183441 + - -0.065286 + - 5.3e-05 + - - -0.381642 + - -1.195246 + - 0.890642 + - - -0.381643 + - -1.195245 + - -0.890541 + - - 0.381643 + - 1.195245 + - -0.890541 + - - 0.381642 + - 1.195246 + - 0.890642 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.463206135803738 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4889882676 + - -0.5755113402 + - 6.10089e-05 + - - -2.1552779026 + - 0.070329018 + - -3.18097e-05 + - - 0.4889882676 + - 0.5755113402 + - 6.10089e-05 + - - 2.1552779026 + - -0.070329018 + - -3.18097e-05 + - - -0.3729444212 + - -1.1910862696 + - 0.8874256572 + - - -0.3728648416 + - -1.1911469983 + - -0.8872509092 + - - 0.3728648416 + - 1.1911469983 + - -0.8872509092 + - - 0.3729444212 + - 1.1910862696 + - 0.8874256572 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.31415520534253 + value: -32.324515201949474 class: ThermoData xyz_dict: coords: @@ -63,6 +765,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.44414982962352 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.490051 + - -0.575271 + - 5.1e-05 + - - -2.160157 + - 0.066467 + - 5.2e-05 + - - 0.490051 + - 0.575271 + - 5.1e-05 + - - 2.160157 + - -0.066467 + - 5.2e-05 + - - -0.377002 + - -1.191599 + - 0.888215 + - - -0.377002 + - -1.191599 + - -0.888113 + - - 0.377002 + - 1.191599 + - -0.888113 + - - 0.377002 + - 1.191599 + - 0.888215 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index 64656a34e7..fa517c99e3 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -5,13 +5,353 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {2,S} {3,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.4466655936404142 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.48633e-05 + - 1.876778226 + - - -0.0 + - 7.07921e-05 + - 0.5910644578 + - - 0.0 + - -7.07921e-05 + - -0.5910644578 + - - -0.0 + - 1.48633e-05 + - -1.876778226 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.3160659333571743 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.48633e-05 + - 1.876778226 + - - -0.0 + - 7.07921e-05 + - 0.5910644578 + - - 0.0 + - -7.07921e-05 + - -0.5910644578 + - - -0.0 + - 1.48633e-05 + - -1.876778226 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7085942054539603 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.48633e-05 + - 1.876778226 + - - -0.0 + - 7.07921e-05 + - 0.5910644578 + - - 0.0 + - -7.07921e-05 + - -0.5910644578 + - - -0.0 + - 1.48633e-05 + - -1.876778226 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7707801108291311 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.48633e-05 + - 1.876778226 + - - -0.0 + - 7.07921e-05 + - 0.5910644578 + - - 0.0 + - -7.07921e-05 + - -0.5910644578 + - - -0.0 + - 1.48633e-05 + - -1.876778226 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.089376911175044 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 7.0e-06 + - 1.875958 + - - 0.0 + - 2.0e-06 + - 0.596682 + - - 0.0 + - -2.0e-06 + - -0.596682 + - - 0.0 + - -7.0e-06 + - -1.875958 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.913231813736047 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.0e-06 + - -0.003351 + - 1.869051 + - - -4.0e-06 + - 0.003359 + - 0.590805 + - - -4.0e-06 + - 0.003356 + - -0.590805 + - - 4.0e-06 + - -0.003365 + - -1.869051 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.509314843644534 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.877052 + - - 0.0 + - 0.0 + - 0.59203 + - - 0.0 + - 0.0 + - -0.59203 + - - 0.0 + - 0.0 + - -1.877051 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.615757604324151 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 1.878712 + - - 0.0 + - -0.0 + - 0.592363 + - - 0.0 + - -0.0 + - -0.592363 + - - 0.0 + - -0.0 + - -1.878712 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.121563380455354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 5.0e-06 + - 1.87871 + - - -0.0 + - 4.0e-06 + - 0.592363 + - - -0.0 + - -2.0e-06 + - -0.592363 + - - 0.0 + - -8.0e-06 + - -1.87871 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.6733418768358292 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.764e-07 + - 5.49e-08 + - 1.8768072544 + - - 1.3333e-06 + - -8.29e-08 + - 0.5911200069 + - - -1.3491e-06 + - -8.14e-08 + - -0.5911200046 + - - 2.869e-07 + - 5.46e-08 + - -1.8768072559 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.6806578029721843 + value: -1.0865540878467894 class: ThermoData xyz_dict: coords: @@ -39,6 +379,40 @@ calculated_data: - C - C - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.335086631154355 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.0e-06 + - -0.003351 + - 1.869051 + - - -4.0e-06 + - 0.003359 + - 0.590805 + - - -4.0e-06 + - 0.003356 + - -0.590805 + - - 4.0e-06 + - -0.003365 + - -1.869051 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index fff772279f..d352f8d395 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -9,13 +9,661 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.48986361440626 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6807176922 + - -0.3144593987 + - 0.5105100396 + - - 1.4385788776 + - 0.1711587406 + - -0.5449803379 + - - -0.6807176922 + - 0.3144593987 + - 0.5105100396 + - - -1.4385788776 + - -0.1711587406 + - -0.5449803379 + - - 0.6043732326 + - -1.3975097221 + - 0.4008147922 + - - 1.1997456648 + - -0.0725661386 + - 1.4409479524 + - - -0.6043732326 + - 1.3975097221 + - 0.4008147922 + - - -1.1997456648 + - 0.0725661386 + - 1.4409479524 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -106.0019597459224 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6807176922 + - -0.3144593987 + - 0.5105100396 + - - 1.4385788776 + - 0.1711587406 + - -0.5449803379 + - - -0.6807176922 + - 0.3144593987 + - 0.5105100396 + - - -1.4385788776 + - -0.1711587406 + - -0.5449803379 + - - 0.6043732326 + - -1.3975097221 + - 0.4008147922 + - - 1.1997456648 + - -0.0725661386 + - 1.4409479524 + - - -0.6043732326 + - 1.3975097221 + - 0.4008147922 + - - -1.1997456648 + - 0.0725661386 + - 1.4409479524 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.06739798671742 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6807176922 + - -0.3144593987 + - 0.5105100396 + - - 1.4385788776 + - 0.1711587406 + - -0.5449803379 + - - -0.6807176922 + - 0.3144593987 + - 0.5105100396 + - - -1.4385788776 + - -0.1711587406 + - -0.5449803379 + - - 0.6043732326 + - -1.3975097221 + - 0.4008147922 + - - 1.1997456648 + - -0.0725661386 + - 1.4409479524 + - - -0.6043732326 + - 1.3975097221 + - 0.4008147922 + - - -1.1997456648 + - 0.0725661386 + - 1.4409479524 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -107.77159099405371 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6807176922 + - -0.3144593987 + - 0.5105100396 + - - 1.4385788776 + - 0.1711587406 + - -0.5449803379 + - - -0.6807176922 + - 0.3144593987 + - 0.5105100396 + - - -1.4385788776 + - -0.1711587406 + - -0.5449803379 + - - 0.6043732326 + - -1.3975097221 + - 0.4008147922 + - - 1.1997456648 + - -0.0725661386 + - 1.4409479524 + - - -0.6043732326 + - 1.3975097221 + - 0.4008147922 + - - -1.1997456648 + - 0.0725661386 + - 1.4409479524 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -102.44964980662897 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.686294 + - -0.308828 + - 0.4968 + - - 1.438648 + - 0.162334 + - -0.546558 + - - -0.686294 + - 0.308828 + - 0.4968 + - - -1.438648 + - -0.162334 + - -0.546558 + - - 0.604538 + - -1.405094 + - 0.411782 + - - 1.194176 + - -0.062653 + - 1.44527 + - - -0.604538 + - 1.405094 + - 0.411782 + - - -1.194176 + - 0.062653 + - 1.44527 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -102.7814500108638 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.682636 + - -0.313103 + - 0.505131 + - - 1.443278 + - 0.164103 + - -0.542489 + - - -0.682636 + - 0.313103 + - 0.505131 + - - -1.443278 + - -0.164103 + - -0.542489 + - - 0.60701 + - -1.398363 + - 0.404624 + - - 1.194848 + - -0.067054 + - 1.440025 + - - -0.60701 + - 1.398363 + - 0.404624 + - - -1.194848 + - 0.067054 + - 1.440025 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -104.27287315369718 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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- -1.206447 + - 0.058108 + - 1.438361 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.91616386961526 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6805768463 + - -0.3146149508 + - 0.5099772576 + - - 1.4370747791 + - 0.1711892602 + - -0.5446027041 + - - -0.6805768463 + - 0.3146149508 + - 0.5099772576 + - - -1.4370747791 + - -0.1711892602 + - -0.5446027041 + - - 0.6015016653 + - -1.3976302496 + - 0.4003245023 + - - 1.1991301318 + - -0.0739788416 + - 1.441235976 + - - -0.6015016653 + - 1.3976302496 + - 0.4003245023 + - - -1.1991301318 + - 0.0739788416 + - 1.441235976 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -107.91604009273034 + value: -110.08583885886316 class: ThermoData xyz_dict: coords: @@ -63,6 +711,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -110.143856886424 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.682636 + - -0.313103 + - 0.505131 + - - 1.443278 + - 0.164103 + - -0.542489 + - - -0.682636 + - 0.313103 + - 0.505131 + - - -1.443278 + - -0.164103 + - -0.542489 + - - 0.60701 + - -1.398363 + - 0.404624 + - - 1.194848 + - -0.067054 + - 1.440025 + - - -0.60701 + - 1.398363 + - 0.404624 + - - -1.194848 + - 0.067054 + - 1.440025 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index 05e8d9ff69..0dec955e8f 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -17,13 +17,483 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -83.35862757552063 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9642959225 + - -0.1172159582 + - 0.0002309381 + - - 1.7114523093 + - 0.5254281825 + - -0.0007070041 + - - 0.6445767324 + - -0.3944041474 + - 0.0001661068 + - - -0.6445831181 + - 0.3944752596 + - 0.0003706758 + - - -1.7114190308 + - -0.5254046175 + - -0.0005285304 + - - -2.9643092512 + - 0.1171440354 + - 0.000120494 + - - 3.0888139157 + - -0.7473172248 + - -0.8882952744 + - - 3.0893421514 + - -0.7436522003 + - 0.8912718252 + - - 3.7296395689 + - 0.6556897267 + - -0.0016054515 + - - 0.685272886 + - -1.0394667254 + - 0.8872980496 + - - 0.6844428414 + - -1.0401668852 + - -0.8864922177 + - - -0.684618002 + - 1.0404549446 + - -0.8861220554 + - - -0.6851559207 + - 1.0393122889 + - 0.8876717572 + - - -3.7295794048 + - -0.6558360884 + - -0.0011368086 + - - -3.0893357247 + - 0.7441421035 + - 0.8907684744 + - - -3.0889702521 + - 0.746656404 + - -0.888803311 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.42677245550702 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9642959225 + - -0.1172159582 + - 0.0002309381 + - - 1.7114523093 + - 0.5254281825 + - -0.0007070041 + - - 0.6445767324 + - -0.3944041474 + - 0.0001661068 + - - -0.6445831181 + - 0.3944752596 + - 0.0003706758 + - - -1.7114190308 + - -0.5254046175 + - -0.0005285304 + - - -2.9643092512 + - 0.1171440354 + - 0.000120494 + - - 3.0888139157 + - -0.7473172248 + - -0.8882952744 + - - 3.0893421514 + - -0.7436522003 + - 0.8912718252 + - - 3.7296395689 + - 0.6556897267 + - -0.0016054515 + - - 0.685272886 + - -1.0394667254 + - 0.8872980496 + - - 0.6844428414 + - -1.0401668852 + - -0.8864922177 + - - -0.684618002 + - 1.0404549446 + - -0.8861220554 + - - -0.6851559207 + - 1.0393122889 + - 0.8876717572 + - - -3.7295794048 + - -0.6558360884 + - -0.0011368086 + - - -3.0893357247 + - 0.7441421035 + - 0.8907684744 + - - -3.0889702521 + - 0.746656404 + - -0.888803311 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -80.95058796169657 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9642959225 + - -0.1172159582 + - 0.0002309381 + - - 1.7114523093 + - 0.5254281825 + - -0.0007070041 + - - 0.6445767324 + - -0.3944041474 + - 0.0001661068 + - - -0.6445831181 + - 0.3944752596 + - 0.0003706758 + - - -1.7114190308 + - -0.5254046175 + - -0.0005285304 + - - -2.9643092512 + - 0.1171440354 + - 0.000120494 + - - 3.0888139157 + - -0.7473172248 + - -0.8882952744 + - - 3.0893421514 + - -0.7436522003 + - 0.8912718252 + - - 3.7296395689 + - 0.6556897267 + - -0.0016054515 + - - 0.685272886 + - -1.0394667254 + - 0.8872980496 + - - 0.6844428414 + - -1.0401668852 + - -0.8864922177 + - - -0.684618002 + - 1.0404549446 + - -0.8861220554 + - - -0.6851559207 + - 1.0393122889 + - 0.8876717572 + - - -3.7295794048 + - -0.6558360884 + - -0.0011368086 + - - -3.0893357247 + - 0.7441421035 + - 0.8907684744 + - - -3.0889702521 + - 0.746656404 + - -0.888803311 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -82.74822750964368 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.983052 + - -0.119284 + - 0.000271 + - - 1.720934 + - 0.514504 + - 0.000202 + - - 0.643911 + - -0.40203 + - 0.000285 + - - -0.643927 + - 0.40201 + - 0.00023 + - - -1.720951 + - -0.514524 + - 0.000268 + - - -2.983069 + - 0.119264 + - 0.000258 + - - 3.120577 + - -0.747497 + - -0.891792 + - - 3.120554 + - -0.747349 + - 0.892442 + - - 3.73943 + - 0.666167 + - 0.000216 + - - 0.674708 + - -1.049411 + - 0.889099 + - - 0.674689 + - -1.049552 + - -0.888428 + - - -0.674704 + - 1.049413 + - -0.888569 + - - -0.674726 + - 1.049509 + - 0.888958 + - - -3.739446 + - -0.666187 + - 0.000296 + - - -3.120573 + - 0.747437 + - 0.892353 + - - -3.120592 + - 0.747369 + - -0.891882 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -80.85557651960056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9629253604 + - -0.1169608679 + - 0.0002283979 + - - 1.7105669758 + - 0.5252262713 + - -0.0006975876 + - - 0.6442615611 + - -0.394678322 + - 0.0001605616 + - - -0.6442680852 + - 0.3947510956 + - 0.0003690113 + - - -1.7105329547 + - -0.5252022248 + - -0.0005155758 + - - -2.9629389965 + - 0.1168872644 + - 0.0001159363 + - - 3.0880888164 + - -0.747561737 + - -0.8880901161 + - - 3.0886297555 + - -0.7439105382 + - 0.8910524956 + - - 3.728437168 + - 0.6560255652 + - -0.0016078026 + - - 0.6842231368 + - -1.0401235049 + - 0.8872710992 + - - 0.6833947426 + - -1.0407952933 + - -0.8864966399 + - - -0.6835738056 + - 1.0410882598 + - -0.886119991 + - - -0.684103658 + - 1.0399673417 + - 0.8876513776 + - - -3.7283759185 + - -0.6561749876 + - -0.0011413478 + - - -3.0886270704 + - 0.7444004484 + - 0.8905450066 + - - -3.0882443743 + - 0.7468970529 + - -0.8886022177 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -83.11342466945993 + value: -81.85123641502108 class: ThermoData xyz_dict: coords: @@ -111,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.58192916745992 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.962329 + - -0.116851 + - 0.00027 + - - 1.711482 + - 0.513805 + - 0.000228 + - - 0.644292 + - -0.39614 + - 0.000286 + - - -0.644309 + - 0.39612 + - 0.000236 + - - -1.711498 + - -0.513824 + - 0.000295 + - - -2.962346 + - 0.11683 + - 0.000258 + - - 3.094897 + - -0.745663 + - -0.890054 + - - 3.094898 + - -0.745541 + - 0.890681 + - - 3.723386 + - 0.662078 + - 0.000216 + - - 0.68011 + - -1.043584 + - 0.887435 + - - 0.68011 + - -1.043698 + - -0.886779 + - - -0.680127 + - 1.043565 + - -0.886912 + - - -0.680126 + - 1.043678 + - 0.887302 + - - -3.723402 + - -0.662099 + - 0.000309 + - - -3.094913 + - 0.745638 + - 0.890586 + - - -3.094916 + - 0.745526 + - -0.890149 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index 6e4920d50e..32afbf8d5e 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -11,13 +11,397 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.2028815498404635 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7590776075 + - -0.4406221556 + - 0.1046601908 + - - 0.6746138613 + - 0.9399308404 + - -0.3506016814 + - - -0.6746556897 + - 0.9399416092 + - 0.3505545609 + - - -1.759093357 + - -0.4406583215 + - -0.1045943594 + - - 1.1073204204 + - -1.3808753871 + - -0.5927165268 + - - 1.2295063477 + - 1.8367747128 + - -0.068816359 + - - 0.5484140675 + - 0.9547383892 + - -1.4320117035 + - - -0.5484418964 + - 0.9548517161 + - 1.4319634157 + - - -1.2295625793 + - 1.8367515877 + - 0.0686924855 + - - -1.1067333992 + - -1.3809880829 + - 0.592118108 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.7986821486418534 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7590776075 + - -0.4406221556 + - 0.1046601908 + - - 0.6746138613 + - 0.9399308404 + - -0.3506016814 + - - -0.6746556897 + - 0.9399416092 + - 0.3505545609 + - - -1.759093357 + - -0.4406583215 + - -0.1045943594 + - - 1.1073204204 + - -1.3808753871 + - -0.5927165268 + - - 1.2295063477 + - 1.8367747128 + - -0.068816359 + - - 0.5484140675 + - 0.9547383892 + - -1.4320117035 + - - -0.5484418964 + - 0.9548517161 + - 1.4319634157 + - - -1.2295625793 + - 1.8367515877 + - 0.0686924855 + - - -1.1067333992 + - -1.3809880829 + - 0.592118108 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.7684357654963705 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7590776075 + - -0.4406221556 + - 0.1046601908 + - - 0.6746138613 + - 0.9399308404 + - -0.3506016814 + - - -0.6746556897 + - 0.9399416092 + - 0.3505545609 + - - -1.759093357 + - -0.4406583215 + - -0.1045943594 + - - 1.1073204204 + - -1.3808753871 + - -0.5927165268 + - - 1.2295063477 + - 1.8367747128 + - -0.068816359 + - - 0.5484140675 + - 0.9547383892 + - -1.4320117035 + - - -0.5484418964 + - 0.9548517161 + - 1.4319634157 + - - -1.2295625793 + - 1.8367515877 + - 0.0686924855 + - - -1.1067333992 + - -1.3809880829 + - 0.592118108 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.228100607293251 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7590776075 + - -0.4406221556 + - 0.1046601908 + - - 0.6746138613 + - 0.9399308404 + - -0.3506016814 + - - -0.6746556897 + - 0.9399416092 + - 0.3505545609 + - - -1.759093357 + - -0.4406583215 + - -0.1045943594 + - - 1.1073204204 + - -1.3808753871 + - -0.5927165268 + - - 1.2295063477 + - 1.8367747128 + - -0.068816359 + - - 0.5484140675 + - 0.9547383892 + - -1.4320117035 + - - -0.5484418964 + - 0.9548517161 + - 1.4319634157 + - - -1.2295625793 + - 1.8367515877 + - 0.0686924855 + - - -1.1067333992 + - -1.3809880829 + - 0.592118108 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.553353295930145 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.799399 + - -0.432641 + - 0.096127 + - - 0.675532 + - 0.942969 + - -0.356994 + - - -0.675493 + - 0.942886 + - 0.356875 + - - -1.799234 + - -0.432801 + - -0.096326 + - - 1.14368 + - -1.398635 + - -0.573979 + - - 1.229203 + - 1.845775 + - -0.078002 + - - 0.546314 + - 0.952772 + - -1.441005 + - - -0.546277 + - 0.952637 + - 1.440887 + - - -1.229247 + - 1.845657 + - 0.077936 + - - -1.14343 + - -1.398774 + - 0.573728 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.883204875440305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7561668242 + - -0.4419060047 + - 0.1051503854 + - - 0.6754930977 + - 0.9416508926 + - -0.3490603958 + - - -0.6755174141 + - 0.9416556871 + - 0.349036142 + - - -1.756174797 + - -0.4419263601 + - -0.1051150036 + - - 1.10922259 + - -1.3754772561 + - -0.6051942432 + - - 1.2312742963 + - 1.8371187484 + - -0.0645298551 + - - 0.551431875 + - 0.9591046457 + - -1.4307393822 + - - -0.5514541773 + - 0.9591690035 + - 1.4307151259 + - - -1.2313043221 + - 1.8371036571 + - 0.0644576885 + - - -1.1088967983 + - -1.3755404386 + - 0.6048700807 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.7936061286810405 + value: -4.345146888048395 class: ThermoData xyz_dict: coords: @@ -75,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.934902085113496 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.777493 + - -0.431364 + - 0.098059 + - - 0.674741 + - 0.936433 + - -0.351622 + - - -0.674703 + - 0.936351 + - 0.351504 + - - -1.77733 + - -0.431521 + - -0.098256 + - - 1.136388 + - -1.384254 + - -0.591114 + - - 1.22351 + - 1.837954 + - -0.071008 + - - 0.5477 + - 0.951466 + - -1.433403 + - - -0.547663 + - 0.951333 + - 1.433286 + - - -1.223554 + - 1.837838 + - 0.070942 + - - -1.136137 + - -1.384392 + - 0.590861 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index 01f1f42c60..172a99da62 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -1,20 +1,591 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 - 1 C u0 p0 c0 {2,D} {5,S} {6,S} + 1 C u0 p0 c0 {2,D} {4,S} {5,S} 2 C u0 p0 c0 {1,D} {3,D} - 3 C u0 p1 c-1 {2,D} {4,S} - 4 H u0 p0 c0 {3,S} + 3 C u0 p1 c-1 {2,D} {6,S} + 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} - 6 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.31808849350008 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.232968052 + - 0.0225637525 + - 0.0 + - - 0.1153115621 + - -0.0062394481 + - 0.0 + - - 1.3816980563 + - -0.1482031489 + - 0.0 + - - -1.7991584119 + - 0.0254118384 + - -0.9261587669 + - - -1.7991584119 + - 0.0254118384 + - 0.9261587669 + - - 2.0140681774 + - 0.7404482171 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.50236829587396 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.232968052 + - 0.0225637525 + - 0.0 + - - 0.1153115621 + - -0.0062394481 + - 0.0 + - - 1.3816980563 + - -0.1482031489 + - 0.0 + - - -1.7991584119 + - 0.0254118384 + - -0.9261587669 + - - -1.7991584119 + - 0.0254118384 + - 0.9261587669 + - - 2.0140681774 + - 0.7404482171 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.5313877745326 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.232968052 + - 0.0225637525 + - 0.0 + - - 0.1153115621 + - -0.0062394481 + - 0.0 + - - 1.3816980563 + - -0.1482031489 + - 0.0 + - - -1.7991584119 + - 0.0254118384 + - -0.9261587669 + - - -1.7991584119 + - 0.0254118384 + - 0.9261587669 + - - 2.0140681774 + - 0.7404482171 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.57460044186813 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.232968052 + - 0.0225637525 + - 0.0 + - - 0.1153115621 + - -0.0062394481 + - 0.0 + - - 1.3816980563 + - -0.1482031489 + - 0.0 + - - -1.7991584119 + - 0.0254118384 + - -0.9261587669 + - - -1.7991584119 + - 0.0254118384 + - 0.9261587669 + - - 2.0140681774 + - 0.7404482171 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.38502841738402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.233262 + - 0.022554 + - 0.0 + - - 0.119511 + - -0.008066 + - 0.0 + - - 1.396375 + - -0.160333 + - 0.0 + - - -1.81214 + - 0.026535 + - -0.933757 + - - -1.81214 + - 0.026535 + - 0.933757 + - - 2.02145 + - 0.752167 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.61594837261165 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.233188 + - 0.022307 + - 0.0 + - - 0.11393 + - -0.001773 + - 0.0 + - - 1.379543 + - -0.145339 + - 0.0 + - - -1.801294 + - 0.023365 + - -0.925895 + - - -1.801294 + - 0.023365 + - 0.925895 + - - 2.022147 + - 0.737479 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.96368166483087 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.236864 + - 0.021466 + - 0.0 + - - 0.112324 + - 0.009124 + - 0.0 + - - 1.37893 + - -0.136062 + - 0.0 + - - -1.809646 + - 0.018106 + - -0.923614 + - - -1.809646 + - 0.018106 + - 0.923614 + - - 2.045137 + - 0.728754 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.89170872968558 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.229933 + - 0.018704 + - 0.0 + - - 0.108005 + - -0.005258 + - -0.0 + - - 1.372252 + - -0.131362 + - -0.0 + - - -1.801905 + - 0.023367 + - -0.915515 + - - -1.801904 + - 0.023367 + - 0.915516 + - - 2.033279 + - 0.730576 + - -1.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.012322796683975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.235439 + - 0.014114 + - 0.0 + - - 0.115441 + - 0.008356 + - 0.0 + - - 1.384768 + - -0.142878 + - 0.0 + - - -1.81295 + - 0.022503 + - -0.924238 + - - -1.81295 + - 0.022503 + - 0.924238 + - - 2.042036 + - 0.735041 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.247026411504784 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.227548 + - 0.01648 + - 1.0e-06 + - - 0.11632 + - 0.003647 + - 1.0e-06 + - - 1.386776 + - -0.152879 + - -2.0e-06 + - - -1.810805 + - 0.024948 + - -0.921647 + - - -1.810806 + - 0.024942 + - 0.921648 + - - 2.025856 + - 0.742256 + - -1.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.35329928268168 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.227548 + - 0.01648 + - 1.0e-06 + - - 0.11632 + - 0.003647 + - 1.0e-06 + - - 1.386776 + - -0.152879 + - -2.0e-06 + - - -1.810805 + - 0.024948 + - -0.921647 + - - -1.810806 + - 0.024942 + - 0.921648 + - - 2.025856 + - 0.742256 + - -1.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.57146354047794 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.235606 + - 0.014069 + - -3.0e-06 + - - 0.115272 + - 0.008307 + - -1.4e-05 + - - 1.384605 + - -0.142917 + - -3.5e-05 + - - -1.813168 + - 0.022494 + - -0.92422 + - - -1.813116 + - 0.022383 + - 0.924256 + - - 2.041805 + - 0.735057 + - 1.6e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.75366753656598 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2328671283 + - 0.0223881189 + - 0.0 + - - 0.1155046513 + - -0.0054171796 + - 0.0 + - - 1.3823995666 + - -0.1494036538 + - 0.0 + - - -1.7999320429 + - 0.0247105608 + - -0.9257695106 + - - -1.7999320429 + - 0.0247105608 + - 0.9257695106 + - - 2.009642165 + - 0.7451741765 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.43106429538926 + value: 65.47405586799718 class: ThermoData xyz_dict: coords: @@ -52,6 +623,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.69499501877964 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.233188 + - 0.022307 + - 0.0 + - - 0.11393 + - -0.001773 + - 0.0 + - - 1.379543 + - -0.145339 + - 0.0 + - - -1.801294 + - 0.023365 + - -0.925895 + - - -1.801294 + - 0.023365 + - 0.925895 + - - 2.022147 + - 0.737479 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 @@ -68,7 +683,7 @@ label: 1,2-Propadienyl anion molecular_weight: class: ScalarQuantity units: amu - value: 39.05592032242566 + value: 39.05592359170969 multiplicity: 1 reference_data: ATcT: @@ -81,5 +696,5 @@ reference_data: units: kJ/mol value: 262.44 class: ThermoData -smiles: C=C=[CH-] +smiles: '[C-]=C=C' symmetry_number: 2.0 diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index 945d9ea5cd..6277f63e5c 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -15,13 +15,1105 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.56131720064719 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.3058466178 + - 1.28927e-05 + - -9.3632e-06 + - - 1.6769078702 + - -2.37654e-05 + - 5.053e-07 + - - 0.7242206229 + - 1.4542338981 + - 5.7919e-06 + - - -0.849641468 + - 0.6960087731 + - 5.2033e-06 + - - -2.0490476223 + - 1.3985138084 + - 3.201e-07 + - - -3.2412463453 + - 0.6960356112 + - -6.3588e-06 + - - -3.2412590125 + - -0.6960009216 + - -7.4423e-06 + - - -2.0490676097 + - -1.3984976395 + - -9.926e-07 + - - -0.849652707 + - -0.6960026779 + - 5.0575e-06 + - - 0.7241932067 + - -1.454263176 + - 6.8448e-06 + - - -2.0465514423 + - 2.4809579409 + - -4.478e-07 + - - -4.1784789647 + - 1.235943412 + - -1.23235e-05 + - - -4.1785021676 + - -1.2358928117 + - -1.47524e-05 + - - -2.0465932172 + - -2.4809455091 + - -2.6066e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.43804434325455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.3058466178 + - 1.28927e-05 + - -9.3632e-06 + - - 1.6769078702 + - -2.37654e-05 + - 5.053e-07 + - - 0.7242206229 + - 1.4542338981 + - 5.7919e-06 + - - -0.849641468 + - 0.6960087731 + - 5.2033e-06 + - - -2.0490476223 + - 1.3985138084 + - 3.201e-07 + - - -3.2412463453 + - 0.6960356112 + - -6.3588e-06 + - - -3.2412590125 + - -0.6960009216 + - -7.4423e-06 + - - -2.0490676097 + - -1.3984976395 + - -9.926e-07 + - - -0.849652707 + - -0.6960026779 + - 5.0575e-06 + - - 0.7241932067 + - -1.454263176 + - 6.8448e-06 + - - -2.0465514423 + - 2.4809579409 + - -4.478e-07 + - - -4.1784789647 + - 1.235943412 + - -1.23235e-05 + - - -4.1785021676 + - -1.2358928117 + - -1.47524e-05 + - - -2.0465932172 + - -2.4809455091 + - -2.6066e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.43572581739318 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.3058466178 + - 1.28927e-05 + - -9.3632e-06 + - - 1.6769078702 + - -2.37654e-05 + - 5.053e-07 + - - 0.7242206229 + - 1.4542338981 + - 5.7919e-06 + - - -0.849641468 + - 0.6960087731 + - 5.2033e-06 + - - -2.0490476223 + - 1.3985138084 + - 3.201e-07 + - - -3.2412463453 + - 0.6960356112 + - -6.3588e-06 + - - -3.2412590125 + - -0.6960009216 + - -7.4423e-06 + - - -2.0490676097 + - -1.3984976395 + - -9.926e-07 + - - -0.849652707 + - -0.6960026779 + - 5.0575e-06 + - - 0.7241932067 + - -1.454263176 + - 6.8448e-06 + - - -2.0465514423 + - 2.4809579409 + - -4.478e-07 + - - -4.1784789647 + - 1.235943412 + - -1.23235e-05 + - - -4.1785021676 + - -1.2358928117 + - -1.47524e-05 + - - -2.0465932172 + - -2.4809455091 + - -2.6066e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.53229127435795 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.3058466178 + - 1.28927e-05 + - -9.3632e-06 + - - 1.6769078702 + - -2.37654e-05 + - 5.053e-07 + - - 0.7242206229 + - 1.4542338981 + - 5.7919e-06 + - - -0.849641468 + - 0.6960087731 + - 5.2033e-06 + - - -2.0490476223 + - 1.3985138084 + - 3.201e-07 + - - -3.2412463453 + - 0.6960356112 + - -6.3588e-06 + - - -3.2412590125 + - -0.6960009216 + - -7.4423e-06 + - - -2.0490676097 + - -1.3984976395 + - -9.926e-07 + - - -0.849652707 + - -0.6960026779 + - 5.0575e-06 + - - 0.7241932067 + - -1.454263176 + - 6.8448e-06 + - - -2.0465514423 + - 2.4809579409 + - -4.478e-07 + - - -4.1784789647 + - 1.235943412 + - -1.23235e-05 + - - -4.1785021676 + - -1.2358928117 + - -1.47524e-05 + - - -2.0465932172 + - -2.4809455091 + - -2.6066e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 87.76075823818846 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.331296 + - -2.1e-05 + - 5.0e-06 + - - 1.699969 + - -1.2e-05 + - 2.0e-06 + - - 0.733798 + - 1.465227 + - 2.0e-06 + - - -0.846333 + - 0.701112 + - -1.0e-06 + - - -2.052814 + - 1.405495 + - -3.0e-06 + - - -3.251043 + - 0.699098 + - -5.0e-06 + - - -3.251051 + - -0.699064 + - -5.0e-06 + - - -2.05283 + - -1.405475 + - -4.0e-06 + - - -0.846341 + - -0.701106 + - -2.0e-06 + - - 0.733781 + - -1.465239 + - 0.0 + - - -2.052037 + - 2.497253 + - -2.0e-06 + - - -4.196593 + - 1.244286 + - -6.0e-06 + - - -4.196607 + - -1.244241 + - -7.0e-06 + - - -2.052066 + - -2.497233 + - -5.0e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 88.15869436841126 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.308186 + - -2.0e-05 + - 4.0e-06 + - - 1.679227 + - -1.2e-05 + - 2.0e-06 + - - 0.722774 + - 1.451192 + - 1.0e-06 + - - -0.849474 + - 0.696844 + - -1.0e-06 + - - -2.049116 + - 1.397892 + - -3.0e-06 + - - -3.240436 + - 0.695476 + - -5.0e-06 + - - -3.240444 + - -0.695443 + - -5.0e-06 + - - -2.049132 + - -1.397872 + - -4.0e-06 + - - -0.849482 + - -0.696838 + - -2.0e-06 + - - 0.722757 + - -1.451204 + - 0.0 + - - -2.048908 + - 2.480235 + - -2.0e-06 + - - -4.177937 + - 1.235511 + - -6.0e-06 + - - -4.177951 + - -1.235466 + - -7.0e-06 + - - -2.048937 + - -2.480215 + - -4.0e-06 + isotopes: + - 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- -2.048305 + - -2.463297 + - -4.0e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.43866753428702 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.346949 + - -2.1e-05 + - 5.0e-06 + - - 1.707495 + - -1.2e-05 + - 2.0e-06 + - - 0.734464 + - 1.463922 + - 1.0e-06 + - - -0.850999 + - 0.701581 + - -1.0e-06 + - - -2.056664 + - 1.405258 + - -3.0e-06 + - - -3.254022 + - 0.69876 + - -5.0e-06 + - - -3.25403 + - -0.698726 + - -5.0e-06 + - - -2.056681 + - -1.405238 + - -4.0e-06 + - - -0.851007 + - -0.701574 + - -2.0e-06 + - - 0.734447 + - -1.463934 + - 0.0 + - - -2.056725 + - 2.488714 + - -2.0e-06 + - - -4.192666 + - 1.239691 + - -6.0e-06 + - - -4.19268 + - 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- -4.192155 + - -1.239862 + - -7.0e-06 + - - -2.054554 + - -2.48954 + - -4.0e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.77000161388636 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.343802 + - -2.1e-05 + - 5.0e-06 + - - 1.705585 + - -1.2e-05 + - 2.0e-06 + - - 0.73225 + - 1.460716 + - 1.0e-06 + - - -0.850913 + - 0.701722 + - -1.0e-06 + - - -2.055905 + - 1.405313 + - -3.0e-06 + - - -3.252848 + - 0.698396 + - -5.0e-06 + - - -3.252856 + - -0.698363 + - -5.0e-06 + - - -2.055921 + - -1.405293 + - -4.0e-06 + - - -0.850921 + - -0.701716 + - -2.0e-06 + - - 0.732233 + - -1.460728 + - 0.0 + - - -2.054526 + - 2.48956 + - -2.0e-06 + - - -4.192141 + - 1.239906 + - 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- -4.192659 + - 1.239687 + - -6.0e-06 + - - -4.192673 + - -1.239642 + - -7.0e-06 + - - -2.056753 + - -2.488688 + - -4.0e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.103674454027 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.3054250641 + - 1.14351e-05 + - -1.10265e-05 + - - 1.6774877518 + - -2.30267e-05 + - 6.904e-07 + - - 0.7241996009 + - 1.4545754665 + - 6.8932e-06 + - - -0.8494405416 + - 0.696062766 + - 5.9949e-06 + - - -2.0489846675 + - 1.3982533598 + - 8.51e-08 + - - -3.2412352665 + - 0.6959507971 + - -7.2325e-06 + - - -3.2412470382 + - -0.6959190749 + - -8.4751e-06 + - - -2.0490025647 + - -1.3982378305 + - -1.4754e-06 + - - -0.8494512437 + - -0.6960548388 + - 5.798e-06 + - - 0.7241719987 + - -1.4546025529 + - 8.1292e-06 + - - -2.0463359622 + - 2.4807195294 + - -1.5308e-06 + - - -4.1783875172 + - 1.2360411125 + - -1.39215e-05 + - - -4.1784087789 + - -1.2359953138 + - -1.68015e-05 + - - -2.0463729379 + - -2.4807078219 + - -3.9947e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.14389036556784 + value: 64.54553515370445 class: ThermoData xyz_dict: coords: @@ -99,6 +1191,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 80.90218753272688 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.308186 + - -2.0e-05 + - 4.0e-06 + - - 1.679227 + - -1.2e-05 + - 2.0e-06 + - - 0.722774 + - 1.451192 + - 1.0e-06 + - - -0.849474 + - 0.696844 + - -1.0e-06 + - - -2.049116 + - 1.397892 + - -3.0e-06 + - - -3.240436 + - 0.695476 + - -5.0e-06 + - - -3.240444 + - -0.695443 + - -5.0e-06 + - - -2.049132 + - -1.397872 + - -4.0e-06 + - - -0.849482 + - -0.696838 + - -2.0e-06 + - - 0.722757 + - -1.451204 + - 0.0 + - - -2.048908 + - 2.480235 + - -2.0e-06 + - - -4.177937 + - 1.235511 + - -6.0e-06 + - - -4.177951 + - -1.235466 + - -7.0e-06 + - - -2.048937 + - -2.480215 + - -4.0e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index 6e8ad156ad..b2be4857b2 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -11,13 +11,845 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.016362187060906 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8345016089 + - -0.1112928452 + - 0.0 + - - 0.6093489748 + - 0.4026727961 + - 0.0 + - - -0.6093370298 + - -0.4026385343 + - 0.0 + - - -1.8345122999 + - 0.11127115 + - 0.0 + - - 2.7136624196 + - 0.5183037069 + - 0.0 + - - 1.9922338488 + - -1.1837579851 + - 0.0 + - - 0.4758006972 + - 1.4807238559 + - 0.0 + - - -0.4757583563 + - -1.480686469 + - 0.0 + - - -2.7136312589 + - -0.5183842032 + - 0.0 + - - -1.9923148742 + - 1.1837256946 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.828680443426478 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8345016089 + - -0.1112928452 + - 0.0 + - - 0.6093489748 + - 0.4026727961 + - 0.0 + - - -0.6093370298 + - -0.4026385343 + - 0.0 + - - -1.8345122999 + - 0.11127115 + - 0.0 + - - 2.7136624196 + - 0.5183037069 + - 0.0 + - - 1.9922338488 + - -1.1837579851 + - 0.0 + - - 0.4758006972 + - 1.4807238559 + - 0.0 + - - -0.4757583563 + - -1.480686469 + - 0.0 + - - -2.7136312589 + - -0.5183842032 + - 0.0 + - - -1.9923148742 + - 1.1837256946 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.200484863409777 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8345016089 + - -0.1112928452 + - 0.0 + - - 0.6093489748 + - 0.4026727961 + - 0.0 + - - -0.6093370298 + - -0.4026385343 + - 0.0 + - - -1.8345122999 + - 0.11127115 + - 0.0 + - - 2.7136624196 + - 0.5183037069 + - 0.0 + - - 1.9922338488 + - -1.1837579851 + - 0.0 + - - 0.4758006972 + - 1.4807238559 + - 0.0 + - - -0.4757583563 + - -1.480686469 + - 0.0 + - - -2.7136312589 + - -0.5183842032 + - 0.0 + - - -1.9923148742 + - 1.1837256946 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.33821131492041 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8345016089 + - -0.1112928452 + - 0.0 + - - 0.6093489748 + - 0.4026727961 + - 0.0 + - - -0.6093370298 + - -0.4026385343 + - 0.0 + - - -1.8345122999 + - 0.11127115 + - 0.0 + - - 2.7136624196 + - 0.5183037069 + - 0.0 + - - 1.9922338488 + - -1.1837579851 + - 0.0 + - - 0.4758006972 + - 1.4807238559 + - 0.0 + - - -0.4757583563 + - -1.480686469 + - 0.0 + - - -2.7136312589 + - -0.5183842032 + - 0.0 + - - -1.9923148742 + - 1.1837256946 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.30089520527617 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.846726 + - -0.113646 + - 0.0 + - - 0.611888 + - 0.400609 + - 0.0 + - - -0.61189 + - -0.400621 + - 0.0 + - - -1.846727 + - 0.113633 + - 0.0 + - - 2.732274 + - 0.525571 + - 0.0 + - - 2.01204 + - -1.195513 + - 0.0 + - - 0.48172 + - 1.489317 + - 0.0 + - - -0.481722 + - -1.489329 + - 0.0 + - - -2.732276 + - -0.525583 + - 0.0 + - - -2.012042 + - 1.1955 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.62846360797159 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.835017 + - -0.112366 + - 0.0 + - - 0.608829 + - 0.399888 + - 0.0 + - - -0.608831 + - -0.3999 + - 0.0 + - - -1.835018 + - 0.112353 + - 0.0 + - - 2.713565 + - 0.519337 + - 0.0 + - - 1.997741 + - -1.184552 + - 0.0 + - - 0.477973 + - 1.478637 + - 0.0 + - - -0.477974 + - -1.47865 + - 0.0 + - - -2.713566 + - -0.51935 + - 0.0 + - - -1.997743 + - 1.184539 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.216613021317045 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.839143 + - -0.113778 + - 0.0 + - - 0.607158 + - 0.397728 + - 0.0 + - - -0.607159 + - -0.39774 + - 0.0 + - - -1.839144 + - 0.113765 + - 0.0 + - - 2.717058 + - 0.517902 + - 0.0 + - - 2.004512 + - -1.184995 + - 0.0 + - - 0.476356 + - 1.476403 + - 0.0 + - - -0.476357 + - -1.476415 + - 0.0 + - - -2.71706 + - -0.517915 + - 0.0 + - - -2.004513 + - 1.184983 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.815571638807707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.830711 + - -0.110413 + - 0.0 + - - 0.613704 + - 0.401836 + - -0.0 + - - -0.613705 + - -0.401849 + - 0.0 + - - -1.830712 + - 0.1104 + - -0.0 + - - 2.705098 + - 0.510531 + - -0.0 + - - 1.998318 + - -1.171689 + - -0.0 + - - 0.481135 + - 1.469294 + - 0.0 + - - -0.481137 + - -1.469307 + - -0.0 + - - -2.705099 + - -0.510544 + - 0.0 + - - -1.998319 + - 1.171677 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.357245883103086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.844582 + - -0.114226 + - -0.0 + - - 0.609669 + - 0.397878 + - -0.0 + - - -0.60967 + - -0.39789 + - -0.0 + - - -1.844583 + - 0.114214 + - -0.0 + - - 2.723629 + - 0.518898 + - -0.0 + - - 2.012692 + - -1.186701 + - -0.0 + - - 0.479986 + - 1.478389 + - -0.0 + - - -0.479987 + - -1.478402 + - -0.0 + - - -2.72363 + - -0.518911 + - -0.0 + - - -2.012693 + - 1.186688 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.44651422662585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.844103 + - -0.114013 + - 0.0 + - - 0.609259 + - 0.396844 + - -0.0 + - - -0.60926 + - -0.396856 + - -0.0 + - - -1.844104 + - 0.114001 + - 0.0 + - - 2.725512 + - 0.51697 + - 0.0 + - - 2.013758 + - -1.186901 + - 0.0 + - - 0.47611 + - 1.477829 + - -0.0 + - - -0.476111 + - -1.477841 + - -0.0 + - - -2.725514 + - -0.516982 + - 0.0 + - - -2.013759 + - 1.186888 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.17383445464715 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.844103 + - -0.114013 + - 0.0 + - - 0.609259 + - 0.396844 + - -0.0 + - - -0.60926 + - -0.396856 + - -0.0 + - - -1.844104 + - 0.114001 + - 0.0 + - - 2.725512 + - 0.51697 + - 0.0 + - - 2.013758 + - -1.186901 + - 0.0 + - - 0.47611 + - 1.477829 + - -0.0 + - - -0.476111 + - -1.477841 + - -0.0 + - - -2.725514 + - -0.516982 + - 0.0 + - - -2.013759 + - 1.186888 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.22016168793996 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.844578 + - -0.114217 + - -0.0 + - - 0.609662 + - 0.397886 + - 0.0 + - - -0.609663 + - -0.397898 + - 0.0 + - - -1.844579 + - 0.114204 + - 0.0 + - - 2.723635 + - 0.518888 + - -0.0 + - - 2.012669 + - -1.186698 + - -0.0 + - - 0.479974 + - 1.478393 + - 0.0 + - - -0.479975 + - -1.478406 + - 0.0 + - - -2.723637 + - -0.518901 + - -0.0 + - - -2.012671 + - 1.186685 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.22605551664547 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8344507031 + - -0.1112214395 + - 2.261e-06 + - - 0.6094283833 + - 0.4025766112 + - -2.815e-06 + - - -0.6094163445 + - -0.4025420617 + - -2.808e-06 + - - -1.8344614786 + - 0.1111995594 + - 2.2568e-06 + - - 2.7137355217 + - 0.5181763078 + - 3.1966e-06 + - - 1.9925554079 + - -1.1835962359 + - 6.1222e-06 + - - 0.4756413313 + - 1.4806004912 + - -5.994e-06 + - - -0.4755986559 + - -1.4805627938 + - -6.0221e-06 + - - -2.7137041286 + - -0.5182574297 + - 3.2155e-06 + - - -1.9926370564 + - 1.1835636445 + - 6.1133e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.64987595657859 + value: 29.50017538664626 class: ThermoData xyz_dict: coords: @@ -75,6 +907,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.913690602066794 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.835017 + - -0.112366 + - 0.0 + - - 0.608829 + - 0.399888 + - 0.0 + - - -0.608831 + - -0.3999 + - 0.0 + - - -1.835018 + - 0.112353 + - 0.0 + - - 2.713565 + - 0.519337 + - 0.0 + - - 1.997741 + - -1.184552 + - 0.0 + - - 0.477973 + - 1.478637 + - 0.0 + - - -0.477974 + - -1.47865 + - 0.0 + - - -2.713566 + - -0.51935 + - 0.0 + - - -1.997743 + - 1.184539 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index ce4ba84c19..e7f7951826 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -7,13 +7,409 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 110.80837736308395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.6359e-06 + - 1.8893746518 + - - -0.0 + - -2.5903e-06 + - 0.6896962954 + - - -0.0 + - -2.22564e-05 + - -0.6896962987 + - - 0.0 + - 4.7811e-06 + - -1.8893746469 + - - 0.0 + - 1.31071e-05 + - 2.9525202274 + - - 1.0e-10 + - 5.54709e-05 + - -2.9525202366 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 113.76031011531244 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.6359e-06 + - 1.8893746518 + - - -0.0 + - -2.5903e-06 + - 0.6896962954 + - - -0.0 + - -2.22564e-05 + - -0.6896962987 + - - 0.0 + - 4.7811e-06 + - -1.8893746469 + - - 0.0 + - 1.31071e-05 + - 2.9525202274 + - - 1.0e-10 + - 5.54709e-05 + - -2.9525202366 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 111.39742841959253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.6359e-06 + - 1.8893746518 + - - -0.0 + - -2.5903e-06 + - 0.6896962954 + - - -0.0 + - -2.22564e-05 + - -0.6896962987 + - - 0.0 + - 4.7811e-06 + - -1.8893746469 + - - 0.0 + - 1.31071e-05 + - 2.9525202274 + - - 1.0e-10 + - 5.54709e-05 + - -2.9525202366 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 111.50385070031071 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.6359e-06 + - 1.8893746518 + - - -0.0 + - -2.5903e-06 + - 0.6896962954 + - - -0.0 + - -2.22564e-05 + - -0.6896962987 + - - 0.0 + - 4.7811e-06 + - -1.8893746469 + - - 0.0 + - 1.31071e-05 + - 2.9525202274 + - - 1.0e-10 + - 5.54709e-05 + - -2.9525202366 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 123.06596412943472 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.0e-06 + - 1.902798 + - - 0.0 + - -1.6e-05 + - 0.69083 + - - 0.0 + - -1.1e-05 + - -0.69083 + - - 0.0 + - 1.5e-05 + - -1.902798 + - - 0.0 + - 2.3e-05 + - 2.977104 + - - 0.0 + - 4.7e-05 + - -2.977104 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 123.47998700408179 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.886172 + - - 0.0 + - 0.0 + - 0.686274 + - - 0.0 + - 0.0 + - -0.686274 + - - 0.0 + - 0.0 + - -1.886172 + - - 0.0 + - 0.0 + - 2.949876 + - - 0.0 + - 0.0 + - -2.949876 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 123.03359748735316 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.886597 + - - 0.0 + - 0.0 + - 0.681778 + - - 0.0 + - 0.0 + - -0.681779 + - - 0.0 + - 0.0 + - -1.886597 + - - 0.0 + - 0.0 + - 2.948835 + - - 0.0 + - 0.0 + - -2.948835 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 101.54377315342587 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.889133 + - - 0.0 + - 0.0 + - 0.68263 + - - 0.0 + - 0.0 + - -0.68263 + - - 0.0 + - 0.0 + - -1.889133 + - - 0.0 + - 0.0 + - 2.95152 + - - 0.0 + - 0.0 + - -2.95152 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 119.50540818921425 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 8.6354e-06 + - 1.8893657493 + - - 0.0 + - -2.5902e-06 + - 0.6897376572 + - - 0.0 + - -2.22557e-05 + - -0.6897376372 + - - -0.0 + - 4.7813e-06 + - -1.8893657597 + - - -0.0 + - 1.31067e-05 + - 2.9524892977 + - - -1.0e-10 + - 5.5469e-05 + - -2.952489355 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 111.68933243026652 + value: 115.30358054308171 class: ThermoData xyz_dict: coords: @@ -51,6 +447,50 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 125.11962163791365 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.886172 + - - 0.0 + - 0.0 + - 0.686274 + - - 0.0 + - 0.0 + - -0.686274 + - - 0.0 + - 0.0 + - -1.886172 + - - 0.0 + - 0.0 + - 2.949876 + - - 0.0 + - 0.0 + - -2.949876 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index 21d1c6acb6..9392d671ac 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -11,13 +11,461 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.427485569595504 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2967385234 + - 1.12639e-05 + - 1.17261e-05 + - - 0.67317875 + - 2.71948e-05 + - -3.8747e-06 + - - -0.2810367688 + - 1.4588080736 + - 0.0867688236 + - - -1.8741783181 + - 0.69368352 + - -0.3062288745 + - - -1.8741340135 + - -0.6937643903 + - 0.3062608458 + - - -0.2809724169 + - -1.4587869372 + - -0.0867989506 + - - -2.6631593214 + - 1.3180811956 + - 0.1115605517 + - - -1.9893495424 + - 0.6464270197 + - -1.3889351303 + - - -2.6631055714 + - -1.3182157441 + - -0.1114709738 + - - -1.9892534784 + - -0.6464888231 + - 1.3889713872 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.39276053728152 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2967385234 + - 1.12639e-05 + - 1.17261e-05 + - - 0.67317875 + - 2.71948e-05 + - -3.8747e-06 + - - -0.2810367688 + - 1.4588080736 + - 0.0867688236 + - - -1.8741783181 + - 0.69368352 + - -0.3062288745 + - - -1.8741340135 + - -0.6937643903 + - 0.3062608458 + - - -0.2809724169 + - -1.4587869372 + - -0.0867989506 + - - -2.6631593214 + - 1.3180811956 + - 0.1115605517 + - - -1.9893495424 + - 0.6464270197 + - -1.3889351303 + - - -2.6631055714 + - -1.3182157441 + - -0.1114709738 + - - -1.9892534784 + - -0.6464888231 + - 1.3889713872 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.898950983944633 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2967385234 + - 1.12639e-05 + - 1.17261e-05 + - - 0.67317875 + - 2.71948e-05 + - -3.8747e-06 + - - -0.2810367688 + - 1.4588080736 + - 0.0867688236 + - - -1.8741783181 + - 0.69368352 + - -0.3062288745 + - - -1.8741340135 + - -0.6937643903 + - 0.3062608458 + - - -0.2809724169 + - -1.4587869372 + - -0.0867989506 + - - -2.6631593214 + - 1.3180811956 + - 0.1115605517 + - - -1.9893495424 + - 0.6464270197 + - -1.3889351303 + - - -2.6631055714 + - -1.3182157441 + - -0.1114709738 + - - -1.9892534784 + - -0.6464888231 + - 1.3889713872 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.74055933082081 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2967385234 + - 1.12639e-05 + - 1.17261e-05 + - - 0.67317875 + - 2.71948e-05 + - -3.8747e-06 + - - -0.2810367688 + - 1.4588080736 + - 0.0867688236 + - - -1.8741783181 + - 0.69368352 + - -0.3062288745 + - - -1.8741340135 + - -0.6937643903 + - 0.3062608458 + - - -0.2809724169 + - -1.4587869372 + - -0.0867989506 + - - -2.6631593214 + - 1.3180811956 + - 0.1115605517 + - - -1.9893495424 + - 0.6464270197 + - -1.3889351303 + - - -2.6631055714 + - -1.3182157441 + - -0.1114709738 + - - -1.9892534784 + - -0.6464888231 + - 1.3889713872 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.06762365050014 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.318522 + - 4.7e-05 + - -2.2e-05 + - - 0.69014 + - 1.4e-05 + - -5.0e-06 + - - -0.272456 + - 1.471695 + - 0.070136 + - - -1.876858 + - 0.696394 + - -0.304865 + - - -1.876822 + - -0.69647 + - 0.304909 + - - -0.272397 + - -1.471706 + - -0.070127 + - - -2.670622 + - 1.324755 + - 0.12398 + - - -2.007133 + - 0.655789 + - -1.396682 + - - -2.670571 + - -1.324864 + - -0.123918 + - - -2.007075 + - -0.655871 + - 1.396729 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.685123574091733 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.333756 + - 4.8e-05 + - -2.2e-05 + - - 0.698878 + - 1.4e-05 + - -5.0e-06 + - - -0.266774 + - 1.470246 + - 0.057877 + - - -1.886141 + - 0.698645 + - -0.305688 + - - -1.886106 + - -0.698722 + - 0.305733 + - - -0.266715 + - -1.470257 + - -0.057867 + - - -2.666353 + - 1.328401 + - 0.129049 + - - -2.019786 + - 0.66064 + - -1.389527 + - - -2.666301 + - -1.32851 + - -0.128988 + - - -2.01973 + - -0.660723 + - 1.389575 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.542528882292704 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2961986005 + - 1.07576e-05 + - 1.28613e-05 + - - 0.6733546636 + - 2.6286e-05 + - -4.4426e-06 + - - -0.2810003392 + - 1.4590668993 + - 0.0867848178 + - - -1.8737267067 + - 0.6936067654 + - -0.3064189263 + - - -1.873682947 + - -0.6936842856 + - 0.3064540426 + - - -0.2809391756 + - -1.4590468202 + - -0.0868177239 + - - -2.6632451397 + - 1.3177731063 + - 0.1108004352 + - - -1.9887371995 + - 0.6456452463 + - -1.3891815807 + - - -2.6631961716 + - -1.3179016999 + - -0.1107036285 + - - -1.9886369205 + - -0.6457026346 + - 1.3892214497 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.824494457171507 + value: 29.7172134944449 class: ThermoData xyz_dict: coords: @@ -75,6 +523,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.26670125622219 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.303132 + - 4.7e-05 + - -2.1e-05 + - - 0.678586 + - 1.4e-05 + - -5.0e-06 + - - -0.274888 + - 1.458778 + - 0.06328 + - - -1.874544 + - 0.695201 + - -0.304131 + - - -1.874509 + - -0.695278 + - 0.304175 + - - -0.27483 + - -1.45879 + - -0.063271 + - - -2.657473 + - 1.318899 + - 0.126878 + - - -2.00669 + - 0.653644 + - -1.385495 + - - -2.657421 + - -1.319008 + - -0.126817 + - - -2.006634 + - -0.653727 + - 1.385542 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index e5013879c7..955bd58958 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -14,13 +14,961 @@ adjacency_list: | 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.465617557367587 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9424323362 + - -0.6621077238 + - 0.1927458632 + - - -1.0034500871 + - 0.5203567205 + - -0.8190520312 + - - -0.0020631494 + - 1.3688708219 + - -0.04833433 + - - 1.0100526727 + - 0.5813446967 + - 0.7728762736 + - - 2.0254198898 + - -0.5803965817 + - -0.1887297588 + - - -2.5233544515 + - 0.2403675649 + - 0.9963372223 + - - -0.4851890708 + - -0.098752442 + - -1.552145468 + - - -1.6985634569 + - 1.1538927113 + - -1.3668368983 + - - -0.5413987271 + - 2.0413138158 + - 0.6267911494 + - - 0.5286641123 + - 1.9986508808 + - -0.7678558374 + - - 0.520906298 + - 0.0268995177 + - 1.5707924977 + - - 1.7202327696 + - 1.2648083017 + - 1.237519012 + - - 1.1236650511 + - -1.5705448961 + - -0.2417988216 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.166609732839154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9424323362 + - -0.6621077238 + - 0.1927458632 + - - -1.0034500871 + - 0.5203567205 + - -0.8190520312 + - - -0.0020631494 + - 1.3688708219 + - -0.04833433 + - - 1.0100526727 + - 0.5813446967 + - 0.7728762736 + - - 2.0254198898 + - -0.5803965817 + - -0.1887297588 + - - -2.5233544515 + - 0.2403675649 + - 0.9963372223 + - - -0.4851890708 + - -0.098752442 + - -1.552145468 + - - -1.6985634569 + - 1.1538927113 + - -1.3668368983 + - - -0.5413987271 + - 2.0413138158 + - 0.6267911494 + - - 0.5286641123 + - 1.9986508808 + - -0.7678558374 + - - 0.520906298 + - 0.0268995177 + - 1.5707924977 + - - 1.7202327696 + - 1.2648083017 + - 1.237519012 + - - 1.1236650511 + - -1.5705448961 + - -0.2417988216 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.828454692517584 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9424323362 + - -0.6621077238 + - 0.1927458632 + - - -1.0034500871 + - 0.5203567205 + - -0.8190520312 + - - -0.0020631494 + - 1.3688708219 + - -0.04833433 + - - 1.0100526727 + - 0.5813446967 + - 0.7728762736 + - - 2.0254198898 + - -0.5803965817 + - -0.1887297588 + - - -2.5233544515 + - 0.2403675649 + - 0.9963372223 + - - -0.4851890708 + - -0.098752442 + - -1.552145468 + - - -1.6985634569 + - 1.1538927113 + - -1.3668368983 + - - -0.5413987271 + - 2.0413138158 + - 0.6267911494 + - - 0.5286641123 + - 1.9986508808 + - -0.7678558374 + - - 0.520906298 + - 0.0268995177 + - 1.5707924977 + - - 1.7202327696 + - 1.2648083017 + - 1.237519012 + - - 1.1236650511 + - -1.5705448961 + - -0.2417988216 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.172531717333 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9424323362 + - -0.6621077238 + - 0.1927458632 + - - -1.0034500871 + - 0.5203567205 + - -0.8190520312 + - - -0.0020631494 + - 1.3688708219 + - -0.04833433 + - - 1.0100526727 + - 0.5813446967 + - 0.7728762736 + - - 2.0254198898 + - -0.5803965817 + - -0.1887297588 + - - -2.5233544515 + - 0.2403675649 + - 0.9963372223 + - - -0.4851890708 + - -0.098752442 + - -1.552145468 + - - -1.6985634569 + - 1.1538927113 + - -1.3668368983 + - - -0.5413987271 + - 2.0413138158 + - 0.6267911494 + - - 0.5286641123 + - 1.9986508808 + - -0.7678558374 + - - 0.520906298 + - 0.0268995177 + - 1.5707924977 + - - 1.7202327696 + - 1.2648083017 + - 1.237519012 + - - 1.1236650511 + - -1.5705448961 + - -0.2417988216 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.587506755534089 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.954437 + - -0.676234 + - 0.173282 + - - -1.010875 + - 0.526847 + - -0.824204 + - - -0.001254 + - 1.36908 + - -0.05149 + - - 1.014944 + - 0.583382 + - 0.772774 + - - 2.03441 + - -0.595425 + - -0.178475 + - - -2.513331 + - 0.213811 + - 1.019524 + - - -0.488425 + - -0.090894 + - -1.57075 + - - -1.709637 + - 1.173209 + - -1.374072 + - - -0.537755 + - 2.053929 + - 0.629166 + - - 0.530443 + - 2.004736 + - -0.779498 + - - 0.517532 + - 0.033218 + - 1.583798 + - - 1.730902 + - 1.275072 + - 1.23966 + - - 1.119972 + - -1.586027 + - -0.227406 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.506480409392217 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.989256 + - -0.639763 + - 0.198507 + - - -1.014016 + - 0.513917 + - -0.812608 + - - -0.002302 + - 1.35627 + - -0.048279 + - - 1.014217 + - 0.574954 + - 0.774091 + - - 2.065938 + - -0.561174 + - -0.178851 + - - -2.548783 + - 0.277022 + - 0.999878 + - - -0.503058 + - -0.122878 + - -1.536608 + - - -1.69258 + - 1.155709 + - -1.372796 + - - -0.534715 + - 2.034899 + - 0.626668 + - - 0.525546 + - 1.981829 + - -0.773992 + - - 0.524577 + - 0.006948 + - 1.563412 + - - 1.707839 + - 1.266923 + - 1.251883 + - - 1.179083 + - -1.559953 + - -0.278995 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7233133705491044 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.960437 + - -0.665444 + - 0.191019 + - - -1.008017 + - 0.524825 + - -0.820724 + - - 3.7e-05 + - 1.369063 + - -0.050957 + - - 1.011566 + - 0.58342 + - 0.776182 + - - 2.044957 + - -0.584927 + - -0.180707 + - - -2.536237 + - 0.235489 + - 1.005365 + - - -0.495118 + - -0.098773 + - -1.553362 + - - -1.702794 + - 1.161994 + - -1.365738 + - - -0.535164 + - 2.047975 + - 0.621956 + - - 0.532238 + - 1.994427 + - -0.774071 + - - 0.519015 + - 0.025908 + - 1.569832 + - - 1.720091 + - 1.267655 + - 1.242554 + - - 1.142353 + - -1.576908 + - -0.249042 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.340472932976922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.045859 + - -0.585844 + - 0.264898 + - - -1.027944 + - 0.497068 + - -0.797858 + - - -0.00467 + - 1.360667 + - -0.041174 + - - 1.025461 + - 0.55806 + - 0.771615 + - - 2.114626 + - -0.510823 + - -0.235476 + - - -2.658547 + - 0.373 + - 0.94844 + - - -0.51685 + - -0.164693 + - -1.483758 + - - -1.681768 + - 1.127694 + - -1.383785 + - - -0.529201 + - 2.027478 + - 0.637024 + - - 0.517418 + - 1.975064 + - -0.766856 + - - 0.533997 + - -0.047045 + - 1.518368 + - - 1.687454 + - 1.243437 + - 1.284135 + - - 1.318371 + - -1.569361 + - -0.303266 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.986608632328295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.060067 + - -0.610094 + - 0.237998 + - - -1.03226 + - 0.510922 + - -0.800321 + - - -0.00143 + - 1.349173 + - -0.04324 + - - 1.029072 + - 0.566942 + - 0.773485 + - - 2.139298 + - -0.528432 + - -0.207522 + - - -2.671536 + - 0.347958 + - 0.956677 + - - -0.536469 + - -0.158197 + - -1.506751 + - - -1.696438 + - 1.153576 + - -1.37904 + - - -0.522425 + - 2.033815 + - 0.637901 + - - 0.521557 + - 1.973665 + - -0.776592 + - - 0.550297 + - -0.037137 + - 1.543542 + - - 1.705788 + - 1.261781 + - 1.273981 + - - 1.307101 + - -1.579268 + - -0.297811 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.314886310072584 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.06356 + - -0.603878 + - 0.239263 + - - -1.028961 + - 0.504566 + - -0.800692 + - - -0.003112 + - 1.348571 + - -0.04253 + - - 1.026334 + - 0.566048 + - 0.776067 + - - 2.13916 + - -0.523942 + - -0.202499 + - - -2.654301 + - 0.360195 + - 0.971345 + - - -0.526833 + - -0.173691 + - -1.496163 + - - -1.687855 + - 1.143767 + - -1.392009 + - - -0.529092 + - 2.031815 + - 0.638273 + - - 0.520211 + - 1.975088 + - -0.77567 + - - 0.543812 + - -0.040915 + - 1.54366 + - - 1.702079 + - 1.261227 + - 1.28033 + - - 1.294609 + - -1.564146 + - -0.327067 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.841871876273803 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.06356 + - -0.603878 + - 0.239263 + - - -1.028961 + - 0.504566 + - -0.800692 + - - -0.003112 + - 1.348571 + - -0.04253 + - - 1.026334 + - 0.566048 + - 0.776067 + - - 2.13916 + - -0.523942 + - -0.202499 + - - -2.654301 + - 0.360195 + - 0.971345 + - - -0.526833 + - -0.173691 + - -1.496163 + - - -1.687855 + - 1.143767 + - -1.392009 + - - -0.529092 + - 2.031815 + - 0.638273 + - - 0.520211 + - 1.975088 + - -0.77567 + - - 0.543812 + - -0.040915 + - 1.54366 + - - 1.702079 + - 1.261227 + - 1.28033 + - - 1.294609 + - -1.564146 + - -0.327067 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.772644795471464 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9325649367 + - -0.6657816416 + - 0.1919950128 + - - -1.0049149991 + - 0.5273274674 + - -0.8170149291 + - - -0.0016845052 + - 1.3742472907 + - -0.0468313295 + - - 1.0110013058 + - 0.5848308221 + - 0.7720599387 + - - 2.0150792107 + - -0.5847252158 + - -0.1910752281 + - - -2.4996613353 + - 0.2288843073 + - 1.0138793303 + - - -0.4883844922 + - -0.0849076589 + - -1.5570139545 + - - -1.7054894813 + - 1.162010826 + - -1.3567134592 + - - -0.5393487151 + - 2.0470459029 + - 0.629415856 + - - 0.528871695 + - 2.0038807994 + - -0.7666416977 + - - 0.523548995 + - 0.035695132 + - 1.5747254501 + - - 1.7267093159 + - 1.2667495136 + - 1.2306167213 + - - 1.1071148246 + - -1.5696825838 + - -0.2322668827 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.25502252102457 + value: -9.562912335782151 class: ThermoData xyz_dict: coords: @@ -93,6 +1041,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.614824098604041 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.989256 + - -0.639763 + - 0.198507 + - - -1.014016 + - 0.513917 + - -0.812608 + - - -0.002302 + - 1.35627 + - -0.048279 + - - 1.014217 + - 0.574954 + - 0.774091 + - - 2.065938 + - -0.561174 + - -0.178851 + - - -2.548783 + - 0.277022 + - 0.999878 + - - -0.503058 + - -0.122878 + - -1.536608 + - - -1.69258 + - 1.155709 + - -1.372796 + - - -0.534715 + - 2.034899 + - 0.626668 + - - 0.525546 + - 1.981829 + - -0.773992 + - - 0.524577 + - 0.006948 + - 1.563412 + - - 1.707839 + - 1.266923 + - 1.251883 + - - 1.179083 + - -1.559953 + - -0.278995 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index ad2db1b98b..669ca0e051 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -10,13 +10,780 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.40448858056193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2240773111 + - 0.6035235551 + - 0.0 + - - 0.0843739929 + - 1.2846291459 + - 0.0 + - - -1.134756873 + - 0.7583008034 + - 0.0 + - - -1.1548767359 + - -0.5693003055 + - 0.0 + - - -0.0893371461 + - -1.3616913879 + - 0.0 + - - 1.0705122623 + - -0.7153682024 + - 0.0 + - - 0.1555399291 + - 2.3669601555 + - 0.0 + - - -2.1273419952 + - -1.0491729327 + - 0.0 + - - 1.9718619067 + - -1.318481845 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.27647842645711 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2240773111 + - 0.6035235551 + - 0.0 + - - 0.0843739929 + - 1.2846291459 + - 0.0 + - - -1.134756873 + - 0.7583008034 + - 0.0 + - - -1.1548767359 + - -0.5693003055 + - 0.0 + - - -0.0893371461 + - -1.3616913879 + - 0.0 + - - 1.0705122623 + - -0.7153682024 + - 0.0 + - - 0.1555399291 + - 2.3669601555 + - 0.0 + - - -2.1273419952 + - -1.0491729327 + - 0.0 + - - 1.9718619067 + - -1.318481845 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.265208874497056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2240773111 + - 0.6035235551 + - 0.0 + - - 0.0843739929 + - 1.2846291459 + - 0.0 + - - -1.134756873 + - 0.7583008034 + - 0.0 + - - -1.1548767359 + - -0.5693003055 + - 0.0 + - - -0.0893371461 + - -1.3616913879 + - 0.0 + - - 1.0705122623 + - -0.7153682024 + - 0.0 + - - 0.1555399291 + - 2.3669601555 + - 0.0 + - - -2.1273419952 + - -1.0491729327 + - 0.0 + - - 1.9718619067 + - -1.318481845 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.697168888136915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2240773111 + - 0.6035235551 + - 0.0 + - - 0.0843739929 + - 1.2846291459 + - 0.0 + - - -1.134756873 + - 0.7583008034 + - 0.0 + - - -1.1548767359 + - -0.5693003055 + - 0.0 + - - -0.0893371461 + - -1.3616913879 + - 0.0 + - - 1.0705122623 + - -0.7153682024 + - 0.0 + - - 0.1555399291 + - 2.3669601555 + - 0.0 + - - -2.1273419952 + - -1.0491729327 + - 0.0 + - - 1.9718619067 + - -1.318481845 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.40275087625253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.223922 + - 0.603308 + - 0.0 + - - 0.08469 + - 1.289371 + - 0.0 + - - -1.134481 + - 0.758186 + - 0.0 + - - -1.158993 + - -0.571445 + - 0.0 + - - -0.089416 + - -1.36173 + - 0.0 + - - 1.074328 + - -0.718112 + - 0.0 + - - 0.156514 + - 2.383238 + - 0.0 + - - -2.142237 + - -1.056159 + - 0.0 + - - 1.985725 + - -1.327257 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.37250312800336 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.222622 + - 0.602664 + - 0.0 + - - 0.084337 + - 1.284062 + - 0.0 + - - -1.133283 + - 0.757382 + - 0.0 + - - -1.154294 + - -0.569083 + - 0.0 + - - -0.089316 + - -1.360181 + - 0.0 + - - 1.069976 + - -0.715155 + - 0.0 + - - 0.155468 + - 2.367186 + - 0.0 + - - -2.127842 + - -1.049102 + - 0.0 + - - 1.972386 + - -1.318374 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.8702675808643 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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0.0 + - - 1.978224 + - -1.322232 + - -0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.89436179060063 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.230593 + - 0.606598 + - -0.0 + - - 0.084754 + - 1.290208 + - 0.0 + - - -1.140674 + - 0.76232 + - 0.0 + - - -1.159776 + - -0.571811 + - -0.0 + - - -0.089898 + - -1.369123 + - -0.0 + - - 1.075041 + - -0.718592 + - -0.0 + - - 0.155924 + - 2.374196 + - 0.0 + - - -2.134124 + - -1.052168 + - 0.0 + - - 1.978214 + - -1.322228 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.729343342837126 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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- 1.222622 + - 0.602664 + - 0.0 + - - 0.084337 + - 1.284062 + - 0.0 + - - -1.133283 + - 0.757382 + - 0.0 + - - -1.154294 + - -0.569083 + - 0.0 + - - -0.089316 + - -1.360181 + - 0.0 + - - 1.069976 + - -0.715155 + - 0.0 + - - 0.155468 + - 2.367186 + - 0.0 + - - -2.127842 + - -1.049102 + - 0.0 + - - 1.972386 + - -1.318374 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index 4a05c519b8..4a04d07840 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -13,13 +13,901 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -113.02205620656734 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.2485994331 + - -1.3150512 + - 0.2666537204 + - - -1.0040015723 + - -0.8633786914 + - -0.1809309337 + - - -1.2635302147 + - 0.4427302072 + - 0.2663014117 + - - -0.2454835293 + - 1.3008908516 + - -0.181359626 + - - 1.01481755 + - 0.8723765144 + - 0.2672815187 + - - 1.249552225 + - -0.4374874106 + - -0.1815502724 + - - -1.7628226323 + - -1.5163739585 + - 0.2379968079 + - - -1.0285298569 + - -0.8847312532 + - -1.2827851699 + - - -0.2506953898 + - 1.3319773342 + - -1.283290356 + - - -0.4313307438 + - 2.2850609477 + - 0.2367481653 + - - 1.279081178 + - -0.4474388959 + - -1.2834999637 + - - 2.194800557 + - -0.7690868443 + - 0.2359823025 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -105.95116320261714 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.2485994331 + - -1.3150512 + - 0.2666537204 + - - -1.0040015723 + - -0.8633786914 + - -0.1809309337 + - - -1.2635302147 + - 0.4427302072 + - 0.2663014117 + - - -0.2454835293 + - 1.3008908516 + - -0.181359626 + - - 1.01481755 + - 0.8723765144 + - 0.2672815187 + - - 1.249552225 + - -0.4374874106 + - -0.1815502724 + - - -1.7628226323 + - -1.5163739585 + - 0.2379968079 + - - -1.0285298569 + - -0.8847312532 + - -1.2827851699 + - - -0.2506953898 + - 1.3319773342 + - -1.283290356 + - - -0.4313307438 + - 2.2850609477 + - 0.2367481653 + - - 1.279081178 + - -0.4474388959 + - -1.2834999637 + - - 2.194800557 + - -0.7690868443 + - 0.2359823025 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -110.6383462186486 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.2485994331 + - -1.3150512 + - 0.2666537204 + - - -1.0040015723 + - -0.8633786914 + - -0.1809309337 + - - -1.2635302147 + - 0.4427302072 + - 0.2663014117 + - - -0.2454835293 + - 1.3008908516 + - -0.181359626 + - - 1.01481755 + - 0.8723765144 + - 0.2672815187 + - - 1.249552225 + - -0.4374874106 + - -0.1815502724 + - - -1.7628226323 + - -1.5163739585 + - 0.2379968079 + - - -1.0285298569 + - -0.8847312532 + - -1.2827851699 + - - -0.2506953898 + - 1.3319773342 + - -1.283290356 + - - -0.4313307438 + - 2.2850609477 + - 0.2367481653 + - - 1.279081178 + - -0.4474388959 + - -1.2834999637 + - - 2.194800557 + - -0.7690868443 + - 0.2359823025 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -110.45709835651792 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.2485994331 + - -1.3150512 + - 0.2666537204 + - - -1.0040015723 + - -0.8633786914 + - -0.1809309337 + - - -1.2635302147 + - 0.4427302072 + - 0.2663014117 + - - -0.2454835293 + - 1.3008908516 + - -0.181359626 + - - 1.01481755 + - 0.8723765144 + - 0.2672815187 + - - 1.249552225 + - -0.4374874106 + - -0.1815502724 + - - -1.7628226323 + - -1.5163739585 + - 0.2379968079 + - - -1.0285298569 + - -0.8847312532 + - -1.2827851699 + - - -0.2506953898 + - 1.3319773342 + - -1.283290356 + - - -0.4313307438 + - 2.2850609477 + - 0.2367481653 + - - 1.279081178 + - -0.4474388959 + - -1.2834999637 + - - 2.194800557 + - -0.7690868443 + - 0.2359823025 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -102.16086844438665 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.247108 + - -1.307785 + - 0.250899 + - - -1.003315 + - -0.862828 + - -0.178151 + - - -1.255935 + - 0.440033 + - 0.25116 + - - -0.245535 + - 1.300292 + - -0.178504 + - - 1.009254 + - 0.867769 + - 0.250534 + - - 1.248979 + - -0.437562 + - -0.178688 + - - -1.765527 + - -1.518435 + - 0.25868 + - - -1.054772 + - -0.906904 + - -1.291122 + - - -0.25835 + - 1.366556 + - -1.291488 + - - -0.431942 + - 2.28833 + - 0.258121 + - - 1.312519 + - -0.460011 + - -1.291686 + - - 2.197974 + - -0.769967 + - 0.257793 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.045414009332736 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4591304123 + - 0.5226391364 + - 0.2963988626 + - - -1.1995796895 + - 0.142489076 + - -0.9595164797 + - - -0.3556237156 + - -1.092352856 + - -0.6711656722 + - - 0.3558948179 + - -1.0874242444 + - 0.6787691515 + - - 1.1992323612 + - 0.1498042845 + - 0.9582924474 + - - 2.4593169116 + - 0.520526965 + - -0.2998696253 + - - -3.1353793412 + - -0.6303985039 + - 0.1928960174 + - - -1.6836083931 + - 0.0535869872 + - -1.9306429486 + - - -0.5750954003 + - 1.0362752677 + - -1.0026426389 + - - 0.3824158813 + - -1.178413669 + - -1.4726843977 + - - -0.9895949243 + - -1.9813644135 + - -0.7295520096 + - - 0.9904360982 + - -1.9756127401 + - 0.7432207713 + - - -0.3821511779 + - -1.1684391982 + - 1.4807728217 + - - 0.5744324071 + - 1.0437136255 + - 0.9946309258 + - - 1.6828659913 + - 0.0681194936 + - 1.9302598323 + - - 3.1331522255 + - -0.6332220323 + - -0.1890028535 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.011925202578135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4591304123 + - 0.5226391364 + - 0.2963988626 + - - -1.1995796895 + - 0.142489076 + - -0.9595164797 + - - -0.3556237156 + - -1.092352856 + - -0.6711656722 + - - 0.3558948179 + - -1.0874242444 + - 0.6787691515 + - - 1.1992323612 + - 0.1498042845 + - 0.9582924474 + - - 2.4593169116 + - 0.520526965 + - -0.2998696253 + - - -3.1353793412 + - -0.6303985039 + - 0.1928960174 + - - -1.6836083931 + - 0.0535869872 + - -1.9306429486 + - - -0.5750954003 + - 1.0362752677 + - -1.0026426389 + - - 0.3824158813 + - -1.178413669 + - -1.4726843977 + - - -0.9895949243 + - -1.9813644135 + - -0.7295520096 + - - 0.9904360982 + - -1.9756127401 + - 0.7432207713 + - - -0.3821511779 + - -1.1684391982 + - 1.4807728217 + - - 0.5744324071 + - 1.0437136255 + - 0.9946309258 + - - 1.6828659913 + - 0.0681194936 + - 1.9302598323 + - - 3.1331522255 + - -0.6332220323 + - -0.1890028535 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.445151828652472 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4591304123 + - 0.5226391364 + - 0.2963988626 + - - -1.1995796895 + - 0.142489076 + - -0.9595164797 + - - -0.3556237156 + - -1.092352856 + - -0.6711656722 + - - 0.3558948179 + - -1.0874242444 + - 0.6787691515 + - - 1.1992323612 + - 0.1498042845 + - 0.9582924474 + - - 2.4593169116 + - 0.520526965 + - -0.2998696253 + - - -3.1353793412 + - -0.6303985039 + - 0.1928960174 + - - -1.6836083931 + - 0.0535869872 + - -1.9306429486 + - - -0.5750954003 + - 1.0362752677 + - -1.0026426389 + - - 0.3824158813 + - -1.178413669 + - -1.4726843977 + - - -0.9895949243 + - -1.9813644135 + - -0.7295520096 + - - 0.9904360982 + - -1.9756127401 + - 0.7432207713 + - - -0.3821511779 + - -1.1684391982 + - 1.4807728217 + - - 0.5744324071 + - 1.0437136255 + - 0.9946309258 + - - 1.6828659913 + - 0.0681194936 + - 1.9302598323 + - - 3.1331522255 + - -0.6332220323 + - -0.1890028535 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.576914455288568 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4591304123 + - 0.5226391364 + - 0.2963988626 + - - -1.1995796895 + - 0.142489076 + - -0.9595164797 + - - -0.3556237156 + - -1.092352856 + - -0.6711656722 + - - 0.3558948179 + - -1.0874242444 + - 0.6787691515 + - - 1.1992323612 + - 0.1498042845 + - 0.9582924474 + - - 2.4593169116 + - 0.520526965 + - -0.2998696253 + - - -3.1353793412 + - -0.6303985039 + - 0.1928960174 + - - -1.6836083931 + - 0.0535869872 + - -1.9306429486 + - - -0.5750954003 + - 1.0362752677 + - -1.0026426389 + - - 0.3824158813 + - -1.178413669 + - -1.4726843977 + - - -0.9895949243 + - -1.9813644135 + - -0.7295520096 + - - 0.9904360982 + - -1.9756127401 + - 0.7432207713 + - - -0.3821511779 + - -1.1684391982 + - 1.4807728217 + - - 0.5744324071 + - 1.0437136255 + - 0.9946309258 + - - 1.6828659913 + - 0.0681194936 + - 1.9302598323 + - - 3.1331522255 + - -0.6332220323 + - -0.1890028535 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.079807622799567 + value: -14.143978561866922 class: ThermoData xyz_dict: coords: @@ -111,6 +1333,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.54398409584201 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.518314 + - 0.497051 + - 0.27926 + - - -1.230999 + - 0.142819 + - -0.955673 + - - -0.360618 + - -1.074496 + - -0.668454 + - - 0.360321 + - -1.069635 + - 0.675918 + - - 1.230693 + - 0.14973 + - 0.95433 + - - 2.518006 + - 0.495036 + - -0.28313 + - - -3.168042 + - -0.669975 + - 0.172546 + - - -1.700487 + - 0.044857 + - -1.933685 + - - -0.627697 + - 1.051723 + - -0.98935 + - - 0.374867 + - -1.143684 + - -1.474687 + - - -0.976577 + - -1.976166 + - -0.728241 + - - 0.976286 + - -1.970844 + - 0.742221 + - - -0.375164 + - -1.132998 + - 1.48263 + - - 0.627384 + - 1.05885 + - 0.981436 + - - 1.700181 + - 0.058844 + - 1.933025 + - - 3.167743 + - -0.671184 + - -0.167983 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index a1916e6268..fb16905477 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -13,13 +13,975 @@ adjacency_list: | 11 H u0 p0 c0 {7,S} 12 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -73.02102372281982 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.7073836416 + - -1.141e-07 + - 0.0 + - - 1.3585328573 + - 7.864e-07 + - -5.0e-10 + - - 0.693618004 + - 1.2098355438 + - 0.0 + - - -0.6936184735 + - 1.2098343177 + - 0.0 + - - -1.3585328573 + - -7.864e-07 + - -5.0e-10 + - - -2.7073836416 + - 1.141e-07 + - -1.13e-08 + - - -0.693618004 + - -1.2098355438 + - 1.04e-08 + - - 0.6936184735 + - -1.2098343177 + - -1.56e-08 + - - 1.258230171 + - 2.1317280116 + - 0.0 + - - -1.2582355551 + - 2.1317237464 + - 0.0 + - - -1.258230171 + - -2.1317280116 + - 1.093e-07 + - - 1.2582355551 + - -2.1317237464 + - -5.6e-08 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.99019072777114 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.7073836416 + - -1.141e-07 + - 0.0 + - - 1.3585328573 + - 7.864e-07 + - -5.0e-10 + - - 0.693618004 + - 1.2098355438 + - 0.0 + - - -0.6936184735 + - 1.2098343177 + - 0.0 + - - -1.3585328573 + - -7.864e-07 + - -5.0e-10 + - - -2.7073836416 + - 1.141e-07 + - -1.13e-08 + - - -0.693618004 + - -1.2098355438 + - 1.04e-08 + - - 0.6936184735 + - -1.2098343177 + - -1.56e-08 + - - 1.258230171 + - 2.1317280116 + - 0.0 + - - -1.2582355551 + - 2.1317237464 + - 0.0 + - - -1.258230171 + - -2.1317280116 + - 1.093e-07 + - - 1.2582355551 + - -2.1317237464 + - -5.6e-08 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -71.76619159959813 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.7073836416 + - -1.141e-07 + - 0.0 + - - 1.3585328573 + - 7.864e-07 + - -5.0e-10 + - - 0.693618004 + - 1.2098355438 + - 0.0 + - - -0.6936184735 + - 1.2098343177 + - 0.0 + - - -1.3585328573 + - -7.864e-07 + - -5.0e-10 + - - -2.7073836416 + - 1.141e-07 + - -1.13e-08 + - - -0.693618004 + - -1.2098355438 + - 1.04e-08 + - - 0.6936184735 + - -1.2098343177 + - -1.56e-08 + - - 1.258230171 + - 2.1317280116 + - 0.0 + - - -1.2582355551 + - 2.1317237464 + - 0.0 + - - -1.258230171 + - -2.1317280116 + - 1.093e-07 + - - 1.2582355551 + - -2.1317237464 + - -5.6e-08 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -71.52615612353127 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.7073836416 + - -1.141e-07 + - 0.0 + - - 1.3585328573 + - 7.864e-07 + - -5.0e-10 + - - 0.693618004 + - 1.2098355438 + - 0.0 + - - -0.6936184735 + - 1.2098343177 + - 0.0 + - - -1.3585328573 + - -7.864e-07 + - -5.0e-10 + - - -2.7073836416 + - 1.141e-07 + - -1.13e-08 + - - -0.693618004 + - -1.2098355438 + - 1.04e-08 + - - 0.6936184735 + - -1.2098343177 + - -1.56e-08 + - - 1.258230171 + - 2.1317280116 + - 0.0 + - - -1.2582355551 + - 2.1317237464 + - 0.0 + - - -1.258230171 + - -2.1317280116 + - 1.093e-07 + - - 1.2582355551 + - -2.1317237464 + - -5.6e-08 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.91774027327868 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.709044 + - 2.0e-06 + - 0.0 + - - 1.375135 + - 1.0e-06 + - 0.0 + - - 0.696609 + - 1.213364 + - 0.0 + - - -0.696611 + - 1.213363 + - 0.0 + - - -1.375135 + - -1.0e-06 + - 0.0 + - - -2.709044 + - -2.0e-06 + - 0.0 + - - -0.696609 + - -1.213364 + - 0.0 + - - 0.696611 + - -1.213363 + - 0.0 + - - 1.26322 + - 2.145568 + - 0.0 + - - -1.263224 + - 2.145566 + - 0.0 + - - -1.26322 + - -2.145568 + - 0.0 + - - 1.263224 + - -2.145566 + - 0.0 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.91986435194013 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.702804 + - 2.0e-06 + - 0.0 + - - 1.362043 + - 1.0e-06 + - 0.0 + - - 0.69312 + - 1.208253 + - 0.0 + - - -0.693122 + - 1.208252 + - 0.0 + - - -1.362043 + - -1.0e-06 + - 0.0 + - - -2.702804 + - -2.0e-06 + - 0.0 + - - -0.69312 + - -1.208253 + - 0.0 + - - 0.693122 + - -1.208252 + - 0.0 + - - 1.253769 + - 2.132911 + - 0.0 + - - -1.253772 + - 2.132909 + - 0.0 + - - -1.253769 + - -2.132911 + - 0.0 + - - 1.253772 + - -2.132909 + - 0.0 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.18599772065506 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.713897 + - 2.0e-06 + - 0.0 + - - 1.363372 + - 1.0e-06 + - 0.0 + - - 0.694989 + - 1.211405 + - 0.0 + - - -0.694991 + - 1.211404 + - 0.0 + - - -1.363372 + - -1.0e-06 + - 0.0 + - - -2.713897 + - -2.0e-06 + - 0.0 + - - -0.694989 + - -1.211405 + - 0.0 + - - 0.694991 + - -1.211404 + - 0.0 + - - 1.25665 + - 2.134924 + - 0.0 + - - -1.256653 + - 2.134923 + - 0.0 + - - -1.25665 + - -2.134924 + - 0.0 + - - 1.256653 + - -2.134923 + - 0.0 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -97.71673845011351 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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-2.137692 + - -0.0 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.55991031231159 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.720424 + - 2.0e-06 + - -0.0 + - - 1.368389 + - 1.0e-06 + - 0.0 + - - 0.696419 + - 1.213519 + - -0.0 + - - -0.69642 + - 1.213518 + - -0.0 + - - -1.368389 + - -1.0e-06 + - 0.0 + - - -2.720424 + - -2.0e-06 + - 0.0 + - - -0.696419 + - -1.213519 + - 0.0 + - - 0.69642 + - -1.213518 + - 0.0 + - - 1.260086 + - 2.137685 + - -0.0 + - - -1.26009 + - 2.137683 + - 0.0 + - - -1.260086 + - -2.137685 + - 0.0 + - - 1.26009 + - -2.137683 + - -0.0 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -69.03060535531293 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.7069061338 + - -8.0e-08 + - 0.0 + - - 1.3591701722 + - 6.359e-07 + - 0.0 + - - 0.6935842848 + - 1.2096521724 + - 0.0 + - - -0.6935848047 + - 1.2096509369 + - 0.0 + - - -1.3591701722 + - -6.359e-07 + - -7.55e-08 + - - -2.7069061338 + - 8.0e-08 + - 1.038e-07 + - - -0.6935842848 + - -1.2096521724 + - -4.66e-08 + - - 0.6935848047 + - -1.2096509369 + - -7.57e-08 + - - 1.2583198861 + - 2.1314885481 + - 0.0 + - - -1.2583253463 + - 2.13148427 + - 0.0 + - - -1.2583198861 + - -2.1314885481 + - 1.887e-07 + - - 1.2583253463 + - -2.13148427 + - 7.49e-08 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -76.95742295850175 + value: -74.61895112566124 class: ThermoData xyz_dict: coords: @@ -87,6 +1049,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.57074481252617 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.702804 + - 2.0e-06 + - 0.0 + - - 1.362043 + - 1.0e-06 + - 0.0 + - - 0.69312 + - 1.208253 + - 0.0 + - - -0.693122 + - 1.208252 + - 0.0 + - - -1.362043 + - -1.0e-06 + - 0.0 + - - -2.702804 + - -2.0e-06 + - 0.0 + - - -0.69312 + - -1.208253 + - 0.0 + - - 0.693122 + - -1.208252 + - 0.0 + - - 1.253769 + - 2.132911 + - 0.0 + - - -1.253772 + - 2.132909 + - 0.0 + - - -1.253769 + - -2.132911 + - 0.0 + - - 1.253772 + - -2.132909 + - 0.0 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index 2b7c9b2bce..63acab5ee4 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -15,13 +15,1021 @@ adjacency_list: | 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -76.34355355334507 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0005439824 + - -1.3783441679 + - -0.2944760275 + - - -1.162825346 + - -0.7321381973 + - 0.1955186276 + - - -1.1633957143 + - 0.7312665207 + - -0.1955219038 + - - -0.0005398046 + - 1.3783441037 + - 0.2944763325 + - - 1.1628246091 + - 0.7321355841 + - -0.1955271671 + - - 1.1633951802 + - -0.7312638496 + - 0.1955302756 + - - -1.2038925754 + - -0.82063055 + - 1.2894626272 + - - -2.0201071899 + - -1.2501010872 + - -0.2340836522 + - - -1.2045619193 + - 0.8197731549 + - -1.2894644532 + - - -2.021069715 + - 1.2485590948 + - 0.2341106137 + - - 1.2038742263 + - 0.8206116502 + - -1.2894731812 + - - 2.0201120342 + - 1.2501061314 + - 0.2340544442 + - - 1.2045449693 + - -0.8197543405 + - 1.2894747829 + - - 2.0210743732 + - -1.2485638873 + - -0.2340826151 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -70.13117302554322 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0005439824 + - -1.3783441679 + - -0.2944760275 + - - -1.162825346 + - -0.7321381973 + - 0.1955186276 + - - -1.1633957143 + - 0.7312665207 + - -0.1955219038 + - - -0.0005398046 + - 1.3783441037 + - 0.2944763325 + - - 1.1628246091 + - 0.7321355841 + - -0.1955271671 + - - 1.1633951802 + - -0.7312638496 + - 0.1955302756 + - - -1.2038925754 + - -0.82063055 + - 1.2894626272 + - - -2.0201071899 + - -1.2501010872 + - -0.2340836522 + - - -1.2045619193 + - 0.8197731549 + - -1.2894644532 + - - -2.021069715 + - 1.2485590948 + - 0.2341106137 + - - 1.2038742263 + - 0.8206116502 + - -1.2894731812 + - - 2.0201120342 + - 1.2501061314 + - 0.2340544442 + - - 1.2045449693 + - -0.8197543405 + - 1.2894747829 + - - 2.0210743732 + - -1.2485638873 + - -0.2340826151 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -74.33750543168274 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0005439824 + - -1.3783441679 + - -0.2944760275 + - - -1.162825346 + - -0.7321381973 + - 0.1955186276 + - - -1.1633957143 + - 0.7312665207 + - -0.1955219038 + - - -0.0005398046 + - 1.3783441037 + - 0.2944763325 + - - 1.1628246091 + - 0.7321355841 + - -0.1955271671 + - - 1.1633951802 + - -0.7312638496 + - 0.1955302756 + - - -1.2038925754 + - -0.82063055 + - 1.2894626272 + - - -2.0201071899 + - -1.2501010872 + - -0.2340836522 + - - -1.2045619193 + - 0.8197731549 + - -1.2894644532 + - - -2.021069715 + - 1.2485590948 + - 0.2341106137 + - - 1.2038742263 + - 0.8206116502 + - -1.2894731812 + - - 2.0201120342 + - 1.2501061314 + - 0.2340544442 + - - 1.2045449693 + - -0.8197543405 + - 1.2894747829 + - - 2.0210743732 + - -1.2485638873 + - -0.2340826151 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -74.00250685587247 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0005439824 + - -1.3783441679 + - -0.2944760275 + - - -1.162825346 + - -0.7321381973 + - 0.1955186276 + - - -1.1633957143 + - 0.7312665207 + - -0.1955219038 + - - -0.0005398046 + - 1.3783441037 + - 0.2944763325 + - - 1.1628246091 + - 0.7321355841 + - -0.1955271671 + - - 1.1633951802 + - -0.7312638496 + - 0.1955302756 + - - -1.2038925754 + - -0.82063055 + - 1.2894626272 + - - -2.0201071899 + - -1.2501010872 + - -0.2340836522 + - - -1.2045619193 + - 0.8197731549 + - -1.2894644532 + - - -2.021069715 + - 1.2485590948 + - 0.2341106137 + - - 1.2038742263 + - 0.8206116502 + - -1.2894731812 + - - 2.0201120342 + - 1.2501061314 + - 0.2340544442 + - - 1.2045449693 + - -0.8197543405 + - 1.2894747829 + - - 2.0210743732 + - -1.2485638873 + - -0.2340826151 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.1374788331264 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.00052 + - -1.372722 + - -0.279206 + - - -1.160869 + - -0.736152 + - 0.193638 + - - -1.161434 + - 0.73527 + - -0.193626 + - - -0.000523 + - 1.372723 + - 0.279206 + - - 1.160866 + - 0.736152 + - -0.193638 + - - 1.161431 + - -0.73527 + - 0.193625 + - - -1.224277 + - -0.822533 + - 1.297665 + - - -2.024454 + - -1.256987 + - -0.24481 + - - -1.22492 + - 0.821604 + - -1.297652 + - - -2.025409 + - 1.255447 + - 0.244834 + - - 1.224274 + - 0.822533 + - -1.297665 + - - 2.024451 + - 1.256987 + - 0.24481 + - - 1.224917 + - -0.821604 + - 1.297652 + - - 2.025406 + - -1.255447 + - -0.244834 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.43077007321456 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.00052 + - -1.377468 + - -0.280946 + - - -1.161702 + - -0.733247 + - 0.195595 + - - -1.162262 + - 0.732363 + - -0.195581 + - - -0.000524 + - 1.377468 + - 0.280946 + - - 1.161699 + - 0.733247 + - -0.195595 + - - 1.162259 + - -0.732363 + - 0.195581 + - - -1.216529 + - -0.820926 + - 1.29005 + - - -2.016335 + - -1.250769 + - -0.241518 + - - -1.217168 + - 0.820001 + - -1.290036 + - - -2.017284 + - 1.249235 + - 0.241542 + - - 1.216525 + - 0.820926 + - -1.29005 + - - 2.016332 + - 1.250769 + - 0.241518 + - - 1.217165 + - -0.82 + - 1.290036 + - - 2.01728 + - -1.249235 + - -0.241542 + isotopes: + - 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-0.2328941877 + - - -1.2037047695 + - 0.8182808093 + - -1.2901267852 + - - -2.0207960872 + - 1.2487081906 + - 0.2329215838 + - - 1.2030226227 + - 0.8191116396 + - -1.2901356256 + - - 2.0198450371 + - 1.2502465204 + - 0.2328644532 + - - 1.2036873806 + - -0.8182616488 + - 1.2901373091 + - - 2.020800782 + - -1.2487131263 + - -0.2328929174 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -77.13435805832613 + value: -74.98448569345122 class: ThermoData xyz_dict: coords: @@ -99,6 +1107,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -69.00475128028928 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.00052 + - -1.377468 + - -0.280946 + - - -1.161702 + - -0.733247 + - 0.195595 + - - -1.162262 + - 0.732363 + - -0.195581 + - - -0.000524 + - 1.377468 + - 0.280946 + - - 1.161699 + - 0.733247 + - -0.195595 + - - 1.162259 + - -0.732363 + - 0.195581 + - - -1.216529 + - -0.820926 + - 1.29005 + - - -2.016335 + - -1.250769 + - -0.241518 + - - -1.217168 + - 0.820001 + - -1.290036 + - - -2.017284 + - 1.249235 + - 0.241542 + - - 1.216525 + - 0.820926 + - -1.29005 + - - 2.016332 + - 1.250769 + - 0.241518 + - - 1.217165 + - -0.82 + - 1.290036 + - - 2.01728 + - -1.249235 + - -0.241542 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index 31deaf0d1e..f710ac255f 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -17,13 +17,1235 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? 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C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.383461043297874 + value: 22.72072797054377 class: ThermoData xyz_dict: coords: @@ -111,6 +1333,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.381320606399413 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.851013 + - -0.59625 + - -0.011948 + - - 1.919991 + - 0.335762 + - 0.117269 + - - 0.566087 + - 0.294614 + - -0.518404 + - - -0.566086 + - 0.294534 + - 0.518457 + - - -1.919989 + - 0.335792 + - -0.117211 + - - -2.851016 + - -0.596236 + - 0.011855 + - - 2.686041 + - -1.47885 + - -0.620889 + - - 3.8111 + - -0.51149 + - 0.481455 + - - 2.125307 + - 1.203546 + - 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.041200721922856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4397533133 + - -1.0978320182 + - 0.0 + - - -1.1148169531 + - 0.0297167712 + - 0.0 + - - -0.3539534984 + - 1.157040823 + - 0.0 + - - 0.8685128049 + - 0.6786121599 + - 0.0 + - - 0.8355479464 + - -0.6625238803 + - 0.0 + - - -2.1920380752 + - 0.0441397364 + - 0.0 + - - 1.7823633936 + - 1.2497126925 + - 0.0 + - - 1.5946116273 + - -1.3206204866 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.28364867458243 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4397533133 + - -1.0978320182 + - 0.0 + - - -1.1148169531 + - 0.0297167712 + - 0.0 + - - -0.3539534984 + - 1.157040823 + - 0.0 + - - 0.8685128049 + - 0.6786121599 + - 0.0 + - - 0.8355479464 + - -0.6625238803 + - 0.0 + - - -2.1920380752 + - 0.0441397364 + - 0.0 + - - 1.7823633936 + - 1.2497126925 + - 0.0 + - - 1.5946116273 + - -1.3206204866 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.259161358828784 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4397533133 + - -1.0978320182 + - 0.0 + - - -1.1148169531 + - 0.0297167712 + - 0.0 + - - -0.3539534984 + - 1.157040823 + - 0.0 + - - 0.8685128049 + - 0.6786121599 + - 0.0 + - - 0.8355479464 + - -0.6625238803 + - 0.0 + - - -2.1920380752 + - 0.0441397364 + - 0.0 + - - 1.7823633936 + - 1.2497126925 + - 0.0 + - - 1.5946116273 + - -1.3206204866 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.26461359532776 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4397533133 + - -1.0978320182 + - 0.0 + - - -1.1148169531 + - 0.0297167712 + - 0.0 + - - -0.3539534984 + - 1.157040823 + - 0.0 + - - 0.8685128049 + - 0.6786121599 + - 0.0 + - - 0.8355479464 + - -0.6625238803 + - 0.0 + - - -2.1920380752 + - 0.0441397364 + - 0.0 + - - 1.7823633936 + - 1.2497126925 + - 0.0 + - - 1.5946116273 + - -1.3206204866 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.52098648759538 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.435101 + - -1.098121 + - 0.0 + - - -1.115847 + - 0.031031 + - 0.0 + - - -0.356247 + - 1.156666 + - 0.0 + - - 0.868226 + - 0.681749 + - 0.0 + - - 0.831779 + - -0.665695 + - 0.0 + - - -2.204661 + - 0.043198 + - 0.0 + - - 1.79362 + - 1.255881 + - 0.0 + - - 1.598706 + - -1.326462 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.36822575834282 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.43735 + - -1.096732 + - 0.0 + - - -1.113121 + - 0.030378 + - 0.0 + - - -0.354179 + - 1.154948 + - 0.0 + - - 0.867617 + - 0.677522 + - 0.0 + - - 0.833806 + - -0.662098 + - 0.0 + - - -2.191077 + - 0.044305 + - 0.0 + - - 1.782032 + - 1.249193 + - 0.0 + - - 1.592746 + - -1.319272 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.849163402258846 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.440998 + - -1.101677 + - 0.0 + - - -1.119444 + - 0.030033 + - 0.0 + - - -0.355193 + - 1.1568 + - 0.0 + - - 0.872579 + - 0.681813 + - 0.0 + - - 0.838369 + - -0.664315 + - 0.0 + - - -2.196797 + - 0.045736 + - 0.0 + - - 1.785302 + - 1.255136 + - 0.0 + - - 1.596657 + - -1.325281 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.013378193337495 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.464186 + - -1.101693 + - -0.0 + - - -1.133514 + - 0.019014 + - -0.0 + - - -0.341909 + - 1.14867 + - 0.0 + - - 0.8806 + - 0.683291 + - 0.0 + - - 0.860014 + - -0.664011 + - -0.0 + - - -2.193744 + - 0.05544 + - -0.0 + - - 1.772007 + - 1.262159 + - -0.0 + - - 1.601206 + - -1.324624 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.39058405119271 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.442553 + - -1.105573 + - -0.0 + - - -1.118154 + - 0.030188 + - -0.0 + - - -0.35639 + - 1.161404 + - -0.0 + - - 0.871858 + - 0.684004 + - 0.0 + - - 0.839046 + - -0.666364 + - 0.0 + - - -2.196874 + - 0.045977 + - -0.0 + - - 1.785619 + - 1.258121 + - 0.0 + - - 1.597922 + - -1.329512 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.283397779915646 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.44122 + - -1.106423 + - -0.0 + - - -1.117707 + - 0.030411 + - 0.0 + - - -0.357692 + - 1.162056 + - 0.0 + - - 0.871064 + - 0.682815 + - -0.0 + - - 0.838949 + - -0.664678 + - -0.0 + - - -2.197116 + - 0.046042 + - -0.0 + - - 1.786725 + - 1.254619 + - -0.0 + - - 1.59747 + - -1.326595 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.04078535415777 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.44122 + - -1.106423 + - -0.0 + - - -1.117707 + - 0.030411 + - -0.0 + - - -0.357692 + - 1.162056 + - -0.0 + - - 0.871064 + - 0.682815 + - -0.0 + - - 0.838949 + - -0.664678 + - -0.0 + - - -2.197116 + - 0.046042 + - 0.0 + - - 1.786725 + - 1.254619 + - 0.0 + - - 1.59747 + - -1.326595 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.807407221448074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.44255 + - -1.105565 + - 0.0 + - - -1.118155 + - 0.030192 + - -0.0 + - - -0.356391 + - 1.161398 + - -0.0 + - - 0.871853 + - 0.684012 + - 0.0 + - - 0.839045 + - -0.666373 + - -0.0 + - - -2.196874 + - 0.045977 + - -0.0 + - - 1.785621 + - 1.258117 + - 0.0 + - - 1.597925 + - -1.329512 + - -0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.29195474213149 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.439513656 + - -1.0983147185 + - 0.0 + - - -1.1142152943 + - 0.0294238111 + - 0.0 + - - -0.3542871435 + - 1.1573654011 + - 0.0 + - - 0.8679925189 + - 0.678902569 + - 1.4e-09 + - - 0.8356308111 + - -0.6624265163 + - 0.0 + - - -2.191525801 + - 0.0435843295 + - 0.0 + - - 1.7815819592 + - 1.2506801427 + - 0.0 + - - 1.5944704131 + - -1.3205919168 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.16870413897972 + value: 42.59462514342111 class: ThermoData xyz_dict: coords: @@ -63,6 +765,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.94443522302326 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.43735 + - -1.096732 + - 0.0 + - - -1.113121 + - 0.030378 + - 0.0 + - - -0.354179 + - 1.154948 + - 0.0 + - - 0.867617 + - 0.677522 + - 0.0 + - - 0.833806 + - -0.662098 + - 0.0 + - - -2.191077 + - 0.044305 + - 0.0 + - - 1.782032 + - 1.249193 + - 0.0 + - - 1.592746 + - -1.319272 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index cc3347ea12..8b7692ce26 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -10,13 +10,780 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.45975859773296 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.9956169394 + - 0.5142574748 + - 0.0 + - - -0.1016315652 + - 1.2224803196 + - 0.0 + - - -1.126030877 + - 0.3060016527 + - 0.0 + - - -0.6319901867 + - -0.9638363223 + - 0.0 + - - 0.734155148 + - -0.8187965524 + - 0.0 + - - 2.000167583 + - 0.9055337285 + - 0.0 + - - -2.1574945329 + - 0.6158838094 + - 0.0 + - - -1.109013518 + - -1.9275039595 + - 0.0 + - - 1.4131001341 + - -1.5582367802 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.02657019390668 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.9956169394 + - 0.5142574748 + - 0.0 + - - -0.1016315652 + - 1.2224803196 + - 0.0 + - - -1.126030877 + - 0.3060016527 + - 0.0 + - - -0.6319901867 + - -0.9638363223 + - 0.0 + - - 0.734155148 + - -0.8187965524 + - 0.0 + - - 2.000167583 + - 0.9055337285 + - 0.0 + - - -2.1574945329 + - 0.6158838094 + - 0.0 + - - -1.109013518 + - -1.9275039595 + - 0.0 + - - 1.4131001341 + - -1.5582367802 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.89141164087094 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.9956169394 + - 0.5142574748 + - 0.0 + - - -0.1016315652 + - 1.2224803196 + - 0.0 + - - -1.126030877 + - 0.3060016527 + - 0.0 + - - -0.6319901867 + - -0.9638363223 + - 0.0 + - - 0.734155148 + - -0.8187965524 + - 0.0 + - - 2.000167583 + - 0.9055337285 + - 0.0 + - - -2.1574945329 + - 0.6158838094 + - 0.0 + - - -1.109013518 + - -1.9275039595 + - 0.0 + - - 1.4131001341 + - -1.5582367802 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.97528364060153 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.9956169394 + - 0.5142574748 + - 0.0 + - - -0.1016315652 + - 1.2224803196 + - 0.0 + - - -1.126030877 + - 0.3060016527 + - 0.0 + - - -0.6319901867 + - -0.9638363223 + - 0.0 + - - 0.734155148 + - -0.8187965524 + - 0.0 + - - 2.000167583 + - 0.9055337285 + - 0.0 + - - -2.1574945329 + - 0.6158838094 + - 0.0 + - - -1.109013518 + - -1.9275039595 + - 0.0 + - - 1.4131001341 + - -1.5582367802 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.13514777913161 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.995618 + - 0.516559 + - 0.0 + - - -0.104334 + - 1.224652 + - 0.0 + - - -1.126243 + - 0.313249 + - 0.0 + - - -0.630142 + - -0.9668 + - 0.0 + - - 0.734917 + - -0.819602 + - 0.0 + - - 2.011715 + - 0.910213 + - 0.0 + - - -2.170196 + - 0.622288 + - 0.0 + - - -1.112278 + - -1.940175 + - 0.0 + - - 1.417823 + - -1.564601 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.13360370953227 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.994427 + - 0.513172 + - 0.0 + - - -0.102569 + - 1.220551 + - 0.0 + - - -1.124095 + - 0.307039 + - 0.0 + - - -0.629994 + - -0.962923 + - 0.0 + - - 0.732828 + - -0.817541 + - 0.0 + - - 1.99959 + - 0.904661 + - 0.0 + - - -2.156625 + - 0.615569 + - 0.0 + - - -1.106603 + - -1.927381 + - 0.0 + - - 1.40992 + - -1.557362 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.68053948248172 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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- 0.994427 + - 0.513172 + - 0.0 + - - -0.102569 + - 1.220551 + - 0.0 + - - -1.124095 + - 0.307039 + - 0.0 + - - -0.629994 + - -0.962923 + - 0.0 + - - 0.732828 + - -0.817541 + - 0.0 + - - 1.99959 + - 0.904661 + - 0.0 + - - -2.156625 + - 0.615569 + - 0.0 + - - -1.106603 + - -1.927381 + - 0.0 + - - 1.40992 + - -1.557362 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index 72ba87091a..3675686168 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -10,13 +10,485 @@ adjacency_list: | 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.432592797709376 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0016069693 + - 0.4081972343 + - 0.0 + - - -0.0816422995 + - 1.1958683991 + - 0.0 + - - -1.101098832 + - 0.3538269863 + - 0.0 + - - -0.6707622446 + - -0.9884605951 + - 0.0 + - - 0.6992158683 + - -0.9074206341 + - 0.0 + - - 1.9120220597 + - 0.8312887837 + - 0.0 + - - -2.1082559096 + - 0.7378142532 + - 0.0 + - - -1.271865117 + - -1.8803798759 + - 0.0 + - - 1.4642175285 + - -1.664857137 + - 0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.99096850741204 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0016069693 + - 0.4081972343 + - 0.0 + - - -0.0816422995 + - 1.1958683991 + - 0.0 + - - -1.101098832 + - 0.3538269863 + - 0.0 + - - -0.6707622446 + - -0.9884605951 + - 0.0 + - - 0.6992158683 + - -0.9074206341 + - 0.0 + - - 1.9120220597 + - 0.8312887837 + - 0.0 + - - -2.1082559096 + - 0.7378142532 + - 0.0 + - - -1.271865117 + - -1.8803798759 + - 0.0 + - - 1.4642175285 + - -1.664857137 + - 0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.942358113602836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.022926 + - 0.407883 + - -0.0 + - - -0.101052 + - 1.206073 + - -0.0 + - - -1.105889 + - 0.360842 + - 0.0 + - - -0.661226 + - -0.987193 + - 0.0 + - - 0.699361 + - -0.908931 + - 0.0 + - - 1.920237 + - 0.832244 + - 0.0 + - - -2.10903 + - 0.716693 + - 0.0 + - - -1.259918 + - -1.866113 + - -0.0 + - - 1.438028 + - -1.675623 + - -0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.09271659589483 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.363239274580827 + value: -21.852506550595827 class: ThermoData xyz_dict: coords: @@ -105,6 +1262,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.973521463340106 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.935091 + - -1.497255 + - 0.259074 + - - -0.714028 + - -0.126964 + - -0.365318 + - - -1.909036 + - 0.790805 + - -0.139979 + - - 0.755958 + - 0.724106 + - 0.292632 + - - 2.07256 + - -0.36644 + - -0.27217 + - - -0.093204 + - -2.16703 + - 0.081489 + - - -1.078156 + - -1.407082 + - 1.337602 + - - -1.825438 + - -1.965267 + - -0.169062 + - - -0.553833 + - -0.240839 + - -1.441176 + - - -2.073837 + - 0.956332 + - 0.927198 + - - -1.763212 + - 1.759864 + - -0.618089 + - - -2.811564 + - 0.335359 + - -0.552336 + - - 3.013698 + - 0.133962 + - -0.048112 + - - 2.059046 + - -1.32642 + - 0.242771 + - - 2.010786 + - -0.524469 + - -1.349625 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Bromoethanol.yml b/input/reference_sets/main/2-Bromoethanol.yml index 37f4755aab..48a6af7016 100644 --- a/input/reference_sets/main/2-Bromoethanol.yml +++ b/input/reference_sets/main/2-Bromoethanol.yml @@ -10,13 +10,485 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.9747095655133 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.066728 + - -0.126405 + - 0.010109 + - - -0.508951 + - 0.99017 + - -0.283781 + - - -1.743199 + - 0.37427 + - 0.350663 + - - -2.098737 + - -0.85111 + - -0.209831 + - - -0.622006 + - 1.072167 + - -1.371908 + - - -0.278013 + - 1.973998 + - 0.143556 + - - -2.58307 + - 1.066244 + - 0.173463 + - - -1.598968 + - 0.312407 + - 1.447123 + - - -1.359628 + - -1.45749 + - -0.083552 + isotopes: + - 79 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Br + - C + - C + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.119124970282755 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.073638 + - -0.108164 + - 0.021496 + - - -0.509694 + - 0.994874 + - -0.286801 + - - -1.736713 + - 0.38182 + - 0.353029 + - - -2.104807 + - -0.846914 + - -0.214407 + - - -0.617489 + - 1.064479 + - -1.366043 + - - -0.285614 + - 1.971767 + - 0.134653 + - - -2.574366 + - 1.062738 + - 0.181095 + - - -1.588778 + - 0.300285 + - 1.436442 + - - -1.382022 + - -1.466632 + - -0.083621 + isotopes: + - 79 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Br + - C + - C + - O + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.056495421641685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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O + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.92313879153249 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.079948 + - -0.129185 + - 0.007271 + - - -0.51462 + - 1.00627 + - -0.288306 + - - -1.74288 + - 0.379274 + - 0.351594 + - - -2.100603 + - -0.854457 + - -0.222838 + - - -0.616192 + - 1.080381 + - -1.370115 + - - -0.272448 + - 1.976935 + - 0.143878 + - - -2.587933 + - 1.057656 + - 0.175918 + - - -1.596672 + - 0.306066 + - 1.439464 + - - -1.374444 + - -1.468687 + - -0.061022 + isotopes: + - 79 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Br + - C + - C + - O + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.12896547018236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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1.0635514328 + - -1.3664760304 + - - -0.2811790861 + - 1.9727501473 + - 0.1306400455 + - - -2.5828867718 + - 1.058060254 + - 0.1822689769 + - - -1.5858679101 + - 0.3066399244 + - 1.4372342264 + - - -1.3477860519 + - -1.451920433 + - -0.0898305816 + isotopes: + - 79 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Br + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -51.75605703275877 + value: -51.371989963938915 class: ThermoData xyz_dict: coords: @@ -69,6 +541,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.85518152272669 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.073638 + - -0.108164 + - 0.021496 + - - -0.509694 + - 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.937515552041503 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2224530623 + - 1.5456710431 + - 0.0138907662 + - - 0.2382603245 + - 0.4348706333 + - 0.3498961154 + - - 0.9560982391 + - -1.2089123174 + - 0.0051572616 + - - -1.1102218232 + - 0.6447946394 + - -0.3355777083 + - - -2.2018713113 + - -0.3133054968 + - 0.1169303045 + - - 2.1728647185 + - 1.3988718219 + - 0.5245250989 + - - 1.4158931698 + - 1.5705027301 + - -1.0611338331 + - - 0.8138864709 + - 2.516488013 + - 0.303896688 + - - 0.0808255493 + - 0.4082174928 + - 1.4326303215 + - - 1.1622238526 + - -0.9982707705 + - -1.3041251913 + - - -0.9656776154 + - 0.5696123511 + - -1.4184314836 + - - -1.4233719111 + - 1.6754690948 + - -0.1383694754 + - - -2.3742580167 + - -0.2256674187 + - 1.1921718929 + - - -1.9284845908 + - -1.3465354371 + - -0.095001779 + - - -3.1431949663 + - -0.0982757128 + - -0.3895152908 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.00731054082093 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2224530623 + - 1.5456710431 + - 0.0138907662 + - - 0.2382603245 + - 0.4348706333 + - 0.3498961154 + - - 0.9560982391 + - -1.2089123174 + - 0.0051572616 + - - -1.1102218232 + - 0.6447946394 + - -0.3355777083 + - - -2.2018713113 + - -0.3133054968 + - 0.1169303045 + - - 2.1728647185 + - 1.3988718219 + - 0.5245250989 + - - 1.4158931698 + - 1.5705027301 + - -1.0611338331 + - - 0.8138864709 + - 2.516488013 + - 0.303896688 + - - 0.0808255493 + - 0.4082174928 + - 1.4326303215 + - - 1.1622238526 + - -0.9982707705 + - -1.3041251913 + - - -0.9656776154 + - 0.5696123511 + - -1.4184314836 + - - -1.4233719111 + - 1.6754690948 + - -0.1383694754 + - - -2.3742580167 + - -0.2256674187 + - 1.1921718929 + - - -1.9284845908 + - -1.3465354371 + - -0.095001779 + - - -3.1431949663 + - -0.0982757128 + - -0.3895152908 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.88092734113144 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2224530623 + - 1.5456710431 + - 0.0138907662 + - - 0.2382603245 + - 0.4348706333 + - 0.3498961154 + - - 0.9560982391 + - -1.2089123174 + - 0.0051572616 + - - -1.1102218232 + - 0.6447946394 + - -0.3355777083 + - - -2.2018713113 + - -0.3133054968 + - 0.1169303045 + - - 2.1728647185 + - 1.3988718219 + - 0.5245250989 + - - 1.4158931698 + - 1.5705027301 + - -1.0611338331 + - - 0.8138864709 + - 2.516488013 + - 0.303896688 + - - 0.0808255493 + - 0.4082174928 + - 1.4326303215 + - - 1.1622238526 + - -0.9982707705 + - -1.3041251913 + - - -0.9656776154 + - 0.5696123511 + - -1.4184314836 + - - -1.4233719111 + - 1.6754690948 + - -0.1383694754 + - - -2.3742580167 + - -0.2256674187 + - 1.1921718929 + - - -1.9284845908 + - -1.3465354371 + - -0.095001779 + - - -3.1431949663 + - -0.0982757128 + - -0.3895152908 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.411011445389043 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2224530623 + - 1.5456710431 + - 0.0138907662 + - - 0.2382603245 + - 0.4348706333 + - 0.3498961154 + - - 0.9560982391 + - -1.2089123174 + - 0.0051572616 + - - -1.1102218232 + - 0.6447946394 + - -0.3355777083 + - - -2.2018713113 + - -0.3133054968 + - 0.1169303045 + - - 2.1728647185 + - 1.3988718219 + - 0.5245250989 + - - 1.4158931698 + - 1.5705027301 + - -1.0611338331 + - - 0.8138864709 + - 2.516488013 + - 0.303896688 + - - 0.0808255493 + - 0.4082174928 + - 1.4326303215 + - - 1.1622238526 + - -0.9982707705 + - -1.3041251913 + - - -0.9656776154 + - 0.5696123511 + - -1.4184314836 + - - -1.4233719111 + - 1.6754690948 + - -0.1383694754 + - - -2.3742580167 + - -0.2256674187 + - 1.1921718929 + - - -1.9284845908 + - -1.3465354371 + - -0.095001779 + - - -3.1431949663 + - -0.0982757128 + - -0.3895152908 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.409799539703883 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.231349 + - 1.554465 + - 0.010365 + - - 0.244624 + - 0.442653 + - 0.350519 + - - 0.964423 + - -1.216857 + - 0.026176 + - - -1.113647 + - 0.647988 + - -0.327125 + - - -2.204588 + - -0.320982 + - 0.108436 + - - 2.192989 + - 1.404749 + - 0.520145 + - - 1.422679 + - 1.58771 + - -1.074471 + - - 0.826183 + - 2.534844 + - 0.308369 + - - 0.092069 + - 0.422429 + - 1.443411 + - - 1.126831 + - -1.047502 + - -1.303691 + - - -0.972865 + - 0.5938 + - -1.421518 + - - -1.434831 + - 1.683236 + - -0.116215 + - - -2.391033 + - -0.245281 + - 1.191596 + - - -1.917964 + - -1.360043 + - -0.108963 + - - -3.150795 + - -0.107677 + - -0.410093 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.559831304774022 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.229723 + - 1.556725 + - 0.015575 + - - 0.243559 + - 0.433764 + - 0.342433 + - - 0.981393 + - -1.228192 + - 0.000384 + - - -1.117212 + - 0.639515 + - -0.340015 + - - -2.221172 + - -0.312114 + - 0.122327 + - - 2.18457 + - 1.408404 + - 0.524772 + - - 1.424431 + - 1.60363 + - -1.06167 + - - 0.818091 + - 2.525927 + - 0.321283 + - - 0.091968 + - 0.395506 + - 1.428188 + - - 1.208515 + - -1.02743 + - -1.312923 + - - -0.983683 + - 0.562342 + - -1.426978 + - - -1.426819 + - 1.675886 + - -0.145727 + - - -2.397634 + - -0.215993 + - 1.199731 + - - -1.957139 + - -1.353045 + - -0.081572 + - - -3.163165 + - -0.091396 + - -0.388864 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.672688153051332 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2262781282 + - 1.5434256477 + - 0.0136501017 + - - 0.2394646665 + - 0.4348366288 + - 0.3496025119 + - - 0.9530873542 + - -1.2103264823 + - 0.0050901219 + - - -1.1091791551 + - 0.6471852928 + - -0.3349227726 + - - -2.2016055491 + - -0.3102970818 + - 0.1170991895 + - - 2.1766522834 + - 1.3929053701 + - 0.5233676473 + - - 1.4190965133 + - 1.5686477266 + - -1.0614998204 + - - 0.8213677609 + - 2.515495615 + - 0.304669549 + - - 0.0826626992 + - 0.4088435007 + - 1.4324802026 + - - 1.1527597672 + - -1.0006416049 + - -1.3052764726 + - - -0.9652051431 + - 0.5721269476 + - -1.4178992226 + - - -1.4214373789 + - 1.6781306911 + - -0.1375295103 + - - -2.3759867144 + - -0.2213833121 + - 1.1919187217 + - - -1.927013913 + - -1.3436769095 + - -0.0928866941 + - - -3.1420420841 + - -0.0961272332 + - -0.3913605333 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.358848686198595 + value: -23.84952818512354 class: ThermoData xyz_dict: coords: @@ -105,6 +728,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.173400477473965 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.221974 + - 1.54899 + - 0.013685 + - - 0.241785 + - 0.43231 + - 0.345254 + - - 0.96611 + - -1.212106 + - 0.007807 + - - -1.110467 + - 0.640732 + - -0.336142 + - - -2.206487 + - -0.311152 + - 0.117316 + - - 2.175693 + - 1.401678 + - 0.519116 + - - 1.410407 + - 1.587531 + - -1.062101 + - - 0.812222 + - 2.51606 + - 0.315977 + - - 0.086699 + - 0.405218 + - 1.428035 + - - 1.176088 + - -1.014794 + - -1.301946 + - - -0.971967 + - 0.566056 + - -1.419699 + - - -1.421479 + - 1.67199 + - -0.138329 + - - -2.379817 + - -0.221619 + - 1.19249 + - - -1.939292 + - -1.34701 + - -0.093448 + - - -3.146044 + - -0.090353 + - -0.391072 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 9b23db709b..f11604f28a 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -11,13 +11,781 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.17502198745934 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0605499399 + - -0.000413202 + - -0.0001412601 + - - 0.5995798227 + - -7.35812e-05 + - 0.000235855 + - - -0.599487018 + - 0.0001634616 + - 0.0002688905 + - - -2.0604571048 + - 0.000414766 + - -4.93572e-05 + - - 2.4492817073 + - 0.8724297323 + - -0.5250208709 + - - 2.4488962821 + - -0.891092871 + - -0.4944741237 + - - 2.4498687697 + - 0.0171454873 + - 1.0180912409 + - - -2.448831239 + - 0.8634590315 + - -0.5411376435 + - - -2.4497362758 + - 0.0371897141 + - 1.0176862516 + - - -2.4492048582 + - -0.8991971642 + - -0.4776193124 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.76215783453353 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0605499399 + - -0.000413202 + - -0.0001412601 + - - 0.5995798227 + - -7.35812e-05 + - 0.000235855 + - - -0.599487018 + - 0.0001634616 + - 0.0002688905 + - - -2.0604571048 + - 0.000414766 + - -4.93572e-05 + - - 2.4492817073 + - 0.8724297323 + - -0.5250208709 + - - 2.4488962821 + - -0.891092871 + - -0.4944741237 + - - 2.4498687697 + - 0.0171454873 + - 1.0180912409 + - - -2.448831239 + - 0.8634590315 + - -0.5411376435 + - - -2.4497362758 + - 0.0371897141 + - 1.0176862516 + - - -2.4492048582 + - -0.8991971642 + - -0.4776193124 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.943246542831915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0605499399 + - -0.000413202 + - -0.0001412601 + - - 0.5995798227 + - -7.35812e-05 + - 0.000235855 + - - -0.599487018 + - 0.0001634616 + - 0.0002688905 + - - -2.0604571048 + - 0.000414766 + - -4.93572e-05 + - - 2.4492817073 + - 0.8724297323 + - -0.5250208709 + - - 2.4488962821 + - -0.891092871 + - -0.4944741237 + - - 2.4498687697 + - 0.0171454873 + - 1.0180912409 + - - -2.448831239 + - 0.8634590315 + - -0.5411376435 + - - -2.4497362758 + - 0.0371897141 + - 1.0176862516 + - - -2.4492048582 + - -0.8991971642 + - -0.4776193124 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.067298083964666 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0605499399 + - -0.000413202 + - -0.0001412601 + - - 0.5995798227 + - -7.35812e-05 + - 0.000235855 + - - -0.599487018 + - 0.0001634616 + - 0.0002688905 + - - -2.0604571048 + - 0.000414766 + - -4.93572e-05 + - - 2.4492817073 + - 0.8724297323 + - -0.5250208709 + - - 2.4488962821 + - -0.891092871 + - -0.4944741237 + - - 2.4498687697 + - 0.0171454873 + - 1.0180912409 + - - -2.448831239 + - 0.8634590315 + - -0.5411376435 + - - -2.4497362758 + - 0.0371897141 + - 1.0176862516 + - - -2.4492048582 + - -0.8991971642 + - -0.4776193124 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.47224600066846 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.065879 + - -0.000416 + - -0.000269 + - - 0.604785 + - -0.000148 + - -0.000324 + - - -0.604691 + - 9.3e-05 + - -0.000292 + - - -2.065786 + - 0.000417 + - -0.000176 + - - 2.461741 + - 0.881233 + - -0.526675 + - - 2.461426 + - -0.897254 + - -0.500605 + - - 2.461487 + - 0.014565 + - 1.026566 + - - -2.461313 + - 0.869323 + - -0.547606 + - - -2.461348 + - 0.040239 + - 1.026014 + - - -2.461722 + - -0.908028 + - -0.478793 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.89317379747553 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.056553 + - -0.000414 + - -0.000267 + - - 0.599296 + - -0.000156 + - -0.000272 + - - -0.599203 + - 8.1e-05 + - -0.000242 + - - -2.05646 + - 0.000415 + - -0.000174 + - - 2.44604 + - 0.8741 + - -0.524221 + - - 2.445744 + - -0.891539 + - -0.495669 + - - 2.445866 + - 0.016005 + - 1.019123 + - - -2.445612 + - 0.863886 + - -0.542375 + - - -2.445723 + - 0.038412 + - 1.018661 + - - -2.44604 + - -0.900764 + - -0.476725 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.14084540477932 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.056551 + - -0.000414 + - -0.000261 + - - 0.60068 + - -0.000113 + - -0.000218 + - - -0.600587 + - 0.000132 + - -0.000194 + - - -2.056459 + - 0.000419 + - -0.00017 + - - 2.4506 + - 0.867913 + - -0.533188 + - - 2.450239 + - -0.896215 + - -0.485882 + - - 2.450474 + - 0.026815 + - 1.018248 + - - -2.450182 + - 0.869046 + - -0.532851 + - - -2.450324 + - 0.027538 + - 1.018364 + - - -2.450531 + - -0.895096 + - -0.48601 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.9329056992351 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.061595 + - -0.000415 + - -0.000262 + - - 0.59449 + - -0.000118 + - -0.000229 + - - -0.594398 + - 0.000123 + - -0.000203 + - - -2.061503 + - 0.00042 + - -0.00017 + - - 2.442928 + - 0.864723 + - -0.531227 + - - 2.442573 + - -0.892921 + - -0.484089 + - - 2.442793 + - 0.026723 + - 1.014506 + - - -2.442509 + - 0.865855 + - -0.530885 + - - -2.442645 + - 0.027437 + - 1.014621 + - - -2.442864 + - -0.891801 + - -0.484223 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.957940867638936 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.060304 + - -0.000414 + - -0.000262 + - - 0.601529 + - -0.000101 + - -0.000237 + - - -0.601437 + - 0.000143 + - -0.00021 + - - -2.060212 + - 0.00042 + - -0.000171 + - - 2.456394 + - 0.868768 + - -0.533955 + - - 2.456012 + - -0.89732 + - -0.486232 + - - 2.456236 + - 0.02705 + - 1.019383 + - - -2.455974 + - 0.870122 + - -0.533259 + - - -2.456088 + - 0.027357 + - 1.01951 + - - -2.456305 + - -0.895998 + - -0.486728 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.97636347437279 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.058033 + - -0.000415 + - -0.000261 + - - 0.601839 + - -0.000128 + - -0.000219 + - - -0.601747 + - 0.000116 + - -0.000192 + - - -2.057941 + - 0.000418 + - -0.00017 + - - 2.458081 + - 0.869183 + - -0.533772 + - - 2.457736 + - -0.897353 + - -0.486687 + - - 2.457963 + - 0.026695 + - 1.019637 + - - -2.45766 + - 0.870148 + - -0.533712 + - - -2.457814 + - 0.027747 + - 1.019744 + - - -2.458028 + - -0.896386 + - -0.486528 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.47100423378423 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.058033 + - -0.000415 + - -0.000261 + - - 0.601839 + - -0.000128 + - -0.000219 + - - -0.601747 + - 0.000116 + - -0.000192 + - - -2.057941 + - 0.000418 + - -0.00017 + - - 2.458081 + - 0.869183 + - -0.533772 + - - 2.457736 + - -0.897353 + - -0.486687 + - - 2.457963 + - 0.026695 + - 1.019637 + - - -2.45766 + - 0.870148 + - -0.533712 + - - -2.457814 + - 0.027747 + - 1.019744 + - - -2.458028 + - -0.896386 + - -0.486528 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.00746029488034 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.060460152 + - -6.65817e-05 + - -1.67408e-05 + - - 0.5994934781 + - 0.0002504206 + - 2.1499e-05 + - - -0.5994941416 + - 0.0002387104 + - 2.65683e-05 + - - -2.0604609771 + - -5.95253e-05 + - -1.66073e-05 + - - 2.4488368189 + - -0.511366927 + - -0.8810737802 + - - 2.4487959284 + - -0.5081409143 + - 0.8828860241 + - - 2.4495465361 + - 1.0184153193 + - -0.0018382737 + - - -2.4487989891 + - -0.5493562924 + - -0.857900862 + - - -2.4495015244 + - 1.0173849142 + - -0.0463628772 + - - -2.4488698384 + - -0.4691142444 + - 0.9042014538 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.57381224558867 + value: 37.42326952685989 class: ThermoData xyz_dict: coords: @@ -75,6 +843,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.11893849660453 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.056553 + - -0.000414 + - -0.000267 + - - 0.599296 + - -0.000156 + - -0.000272 + - - -0.599203 + - 8.1e-05 + - -0.000242 + - - -2.05646 + - 0.000415 + - -0.000174 + - - 2.44604 + - 0.8741 + - -0.524221 + - - 2.445744 + - -0.891539 + - -0.495669 + - - 2.445866 + - 0.016005 + - 1.019123 + - - -2.445612 + - 0.863886 + - -0.542375 + - - -2.445723 + - 0.038412 + - 1.018661 + - - -2.44604 + - -0.900764 + - -0.476725 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index 316fdac4d7..207baced87 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -7,13 +7,409 @@ adjacency_list: | 5 C u0 p0 c0 {1,T} {3,S} 6 C u0 p0 c0 {2,T} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 129.1426366183459 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 7.02478e-05 + - -5.07986e-05 + - 3.1288164598 + - - -3.18827e-05 + - 0.0002384358 + - 1.978880043 + - - -7.98238e-05 + - 5.66784e-05 + - 0.5995775659 + - - -2.72344e-05 + - -0.0002993484 + - -0.5995775593 + - - 1.43442e-05 + - -0.0002619228 + - -1.978880106 + - - 3.65494e-05 + - 0.0002789332 + - -3.1288164114 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 132.32726822234812 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 7.02478e-05 + - -5.07986e-05 + - 3.1288164598 + - - -3.18827e-05 + - 0.0002384358 + - 1.978880043 + - - -7.98238e-05 + - 5.66784e-05 + - 0.5995775659 + - - -2.72344e-05 + - -0.0002993484 + - -0.5995775593 + - - 1.43442e-05 + - -0.0002619228 + - -1.978880106 + - - 3.65494e-05 + - 0.0002789332 + - -3.1288164114 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 129.6839578818955 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 7.02478e-05 + - -5.07986e-05 + - 3.1288164598 + - - -3.18827e-05 + - 0.0002384358 + - 1.978880043 + - - -7.98238e-05 + - 5.66784e-05 + - 0.5995775659 + - - -2.72344e-05 + - -0.0002993484 + - -0.5995775593 + - - 1.43442e-05 + - -0.0002619228 + - -1.978880106 + - - 3.65494e-05 + - 0.0002789332 + - -3.1288164114 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 129.62818985584565 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 7.02478e-05 + - -5.07986e-05 + - 3.1288164598 + - - -3.18827e-05 + - 0.0002384358 + - 1.978880043 + - - -7.98238e-05 + - 5.66784e-05 + - 0.5995775659 + - - -2.72344e-05 + - -0.0002993484 + - -0.5995775593 + - - 1.43442e-05 + - -0.0002619228 + - -1.978880106 + - - 3.65494e-05 + - 0.0002789332 + - -3.1288164114 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 142.78378759294674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.6e-05 + - 0.000131 + - 3.146197 + - - -7.0e-06 + - -9.0e-06 + - 1.987289 + - - -4.1e-05 + - -0.000109 + - 0.606289 + - - -4.1e-05 + - -0.000111 + - -0.606289 + - - -5.0e-06 + - -2.6e-05 + - -1.987289 + - - 4.0e-05 + - 8.6e-05 + - -3.146197 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.42614328471402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 3.122674 + - - 0.0 + - 0.0 + - 1.972253 + - - 0.0 + - 0.0 + - 0.600231 + - - 0.0 + - 0.0 + - -0.600231 + - - 0.0 + - 0.0 + - -1.972253 + - - 0.0 + - 0.0 + - -3.122674 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 138.23695682616201 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 3.122511 + - - 0.0 + - 0.0 + - 1.966317 + - - 0.0 + - 0.0 + - 0.60383 + - - 0.0 + - 0.0 + - -0.603829 + - - 0.0 + - 0.0 + - -1.966317 + - - 0.0 + - 0.0 + - -3.122511 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 114.66128713327782 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 3.127135 + - - 0.0 + - 0.0 + - 1.968129 + - - 0.0 + - 0.0 + - 0.60499 + - - 0.0 + - 0.0 + - -0.60499 + - - 0.0 + - 0.0 + - -1.968129 + - - 0.0 + - 0.0 + - -3.127135 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 138.7365630095146 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.02573e-05 + - -5.08305e-05 + - 3.1289486766 + - - 3.18809e-05 + - 0.0002385028 + - 1.9789584902 + - - 7.98409e-05 + - 5.67225e-05 + - 0.5995900949 + - - 2.7239e-05 + - -0.0002994255 + - -0.5995900957 + - - -1.43405e-05 + - -0.0002619856 + - -1.9789585602 + - - -3.656e-05 + - 0.0002789897 + - -3.1289486159 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 127.02534039538432 + value: 133.85756516858103 class: ThermoData xyz_dict: coords: @@ -51,6 +447,50 @@ calculated_data: - C - C - N + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 144.13116664180734 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 3.122674 + - - 0.0 + - 0.0 + - 1.972253 + - - 0.0 + - 0.0 + - 0.600231 + - - 0.0 + - 0.0 + - -0.600231 + - - 0.0 + - 0.0 + - -1.972253 + - - 0.0 + - 0.0 + - -3.122674 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index 8078bd97de..5e80d91bda 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -15,13 +15,1105 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.496269559497094 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3365234769 + - 1.4435402519 + - -0.0081395669 + - - 0.2682219308 + - 0.4354279905 + - 0.359989703 + - - 0.8593313867 + - -1.2208644424 + - -0.0701061292 + - - -1.0603504674 + - 0.7043832928 + - -0.3248595064 + - - -2.1886726195 + - -0.2146396611 + - 0.1179594815 + - - 1.5067040233 + - 1.4411763208 + - -1.0854348651 + - - 2.2775612862 + - 1.2190388587 + - 0.4906018982 + - - 1.0136443269 + - 2.4432419334 + - 0.2901478274 + - - 0.1296495746 + - 0.4014501928 + - 1.4409521345 + - - -0.9131940791 + - 0.6378868556 + - -1.4062439048 + - - -1.3228258943 + - 1.7445591735 + - -0.1055483018 + - - -2.3464360902 + - -0.14739624 + - 1.196617492 + - - -3.1233332864 + - 0.0550277686 + - -0.3737968318 + - - -1.9647373605 + - -1.2525605876 + - -0.125191919 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.32962655932203 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3365234769 + - 1.4435402519 + - -0.0081395669 + - - 0.2682219308 + - 0.4354279905 + - 0.359989703 + - - 0.8593313867 + - -1.2208644424 + - -0.0701061292 + - - -1.0603504674 + - 0.7043832928 + - -0.3248595064 + - - -2.1886726195 + - -0.2146396611 + - 0.1179594815 + - - 1.5067040233 + - 1.4411763208 + - -1.0854348651 + - - 2.2775612862 + - 1.2190388587 + - 0.4906018982 + - - 1.0136443269 + - 2.4432419334 + - 0.2901478274 + - - 0.1296495746 + - 0.4014501928 + - 1.4409521345 + - - -0.9131940791 + - 0.6378868556 + - -1.4062439048 + - - -1.3228258943 + - 1.7445591735 + - -0.1055483018 + - - -2.3464360902 + - -0.14739624 + - 1.196617492 + - - -3.1233332864 + - 0.0550277686 + - -0.3737968318 + - - -1.9647373605 + - -1.2525605876 + - -0.125191919 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.79225378045595 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3365234769 + - 1.4435402519 + - -0.0081395669 + - - 0.2682219308 + - 0.4354279905 + - 0.359989703 + - - 0.8593313867 + - -1.2208644424 + - -0.0701061292 + - - -1.0603504674 + - 0.7043832928 + - -0.3248595064 + - - -2.1886726195 + - -0.2146396611 + - 0.1179594815 + - - 1.5067040233 + - 1.4411763208 + - -1.0854348651 + - - 2.2775612862 + - 1.2190388587 + - 0.4906018982 + - - 1.0136443269 + - 2.4432419334 + - 0.2901478274 + - - 0.1296495746 + - 0.4014501928 + - 1.4409521345 + - - -0.9131940791 + - 0.6378868556 + - -1.4062439048 + - - -1.3228258943 + - 1.7445591735 + - -0.1055483018 + - - -2.3464360902 + - -0.14739624 + - 1.196617492 + - - -3.1233332864 + - 0.0550277686 + - -0.3737968318 + - - -1.9647373605 + - -1.2525605876 + - -0.125191919 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.92997450903742 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3365234769 + - 1.4435402519 + - -0.0081395669 + - - 0.2682219308 + - 0.4354279905 + - 0.359989703 + - - 0.8593313867 + - -1.2208644424 + - -0.0701061292 + - - -1.0603504674 + - 0.7043832928 + - -0.3248595064 + - - -2.1886726195 + - -0.2146396611 + - 0.1179594815 + - - 1.5067040233 + - 1.4411763208 + - -1.0854348651 + - - 2.2775612862 + - 1.2190388587 + - 0.4906018982 + - - 1.0136443269 + - 2.4432419334 + - 0.2901478274 + - - 0.1296495746 + - 0.4014501928 + - 1.4409521345 + - - -0.9131940791 + - 0.6378868556 + - -1.4062439048 + - - -1.3228258943 + - 1.7445591735 + - -0.1055483018 + - - -2.3464360902 + - -0.14739624 + - 1.196617492 + - - -3.1233332864 + - 0.0550277686 + - -0.3737968318 + - - -1.9647373605 + - -1.2525605876 + - -0.125191919 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.826015713587545 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.345839 + - 1.443581 + - -0.014542 + - - 0.272341 + - 0.438339 + - 0.360844 + - - 0.85958 + - -1.234068 + - -0.05151 + - - -1.066454 + - 0.705483 + - -0.315683 + - - -2.196487 + - -0.220762 + - 0.113112 + - - 1.513898 + - 1.44503 + - -1.101802 + - - 2.297351 + - 1.21241 + - 0.483107 + - - 1.030862 + - 2.45422 + - 0.289288 + - - 0.138512 + - 0.418128 + - 1.45293 + - - -0.922698 + - 0.655871 + - -1.408067 + - - -1.334458 + - 1.751391 + - -0.084762 + - - -2.37125 + - -0.158708 + - 1.19885 + - - -3.134976 + - 0.045559 + - -0.394176 + - - -1.959975 + - -1.266203 + - -0.130641 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.739387284726426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.337888 + - 1.445407 + - -0.009301 + - - 0.272468 + - 0.432745 + - 0.357174 + - - 0.870852 + - -1.227618 + - -0.059208 + - - -1.059456 + - 0.69821 + - -0.325158 + - - -2.192933 + - -0.214287 + - 0.117243 + - - 1.50576 + - 1.454296 + - -1.087308 + - - 2.2818 + - 1.22169 + - 0.485948 + - - 1.013042 + - 2.442362 + - 0.29783 + - - 0.135301 + - 0.403013 + - 1.438551 + - - -0.917608 + - 0.633586 + - -1.407365 + - - -1.320543 + - 1.73875 + - -0.10527 + - - -2.351323 + - -0.146982 + - 1.196056 + - - -3.125202 + - 0.063849 + - -0.375613 + - - -1.97796 + - -1.254746 + - -0.126631 + isotopes: + - 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0.0640689895 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -63.620010627921424 + value: -62.73691420667589 class: ThermoData xyz_dict: coords: @@ -69,6 +836,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.01175899902205 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.415246 + - -0.27413 + - -0.066374 + - - 0.098926 + - 0.897597 + - 0.285147 + - - -1.204467 + - 0.443183 + - -0.335978 + - - -1.683632 + - -0.757892 + - 0.208452 + - - 0.413886 + - 1.85813 + - -0.117717 + - - 0.017459 + - 0.955517 + - 1.368263 + - - -1.960338 + - 1.203402 + - -0.125173 + - - -1.088542 + - 0.376058 + - -1.424447 + - - -1.021246 + - -1.4375 + - 0.058966 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index eeec0f4e7b..78bbcb2a7e 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -10,13 +10,337 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.216206820957796 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2307980489 + - -0.2710342808 + - 0.0082180719 + - - -0.0069165783 + - 0.5377157683 + - -0.0302433867 + - - -1.1898326705 + - -0.2547151827 + - -0.0431512893 + - - 1.2739129312 + - -1.2013498317 + - -0.5406935806 + - - 2.1316257687 + - 0.1122892573 + - 0.4642298953 + - - -0.0581845958 + - 1.131264479 + - -0.9514981032 + - - -0.0236508407 + - 1.2539208544 + - 0.8000437194 + - - -1.1483307231 + - -0.8584922225 + - 0.7052802718 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.753244880138188 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2307980489 + - -0.2710342808 + - 0.0082180719 + - - -0.0069165783 + - 0.5377157683 + - -0.0302433867 + - - -1.1898326705 + - -0.2547151827 + - -0.0431512893 + - - 1.2739129312 + - -1.2013498317 + - -0.5406935806 + - - 2.1316257687 + - 0.1122892573 + - 0.4642298953 + - - -0.0581845958 + - 1.131264479 + - -0.9514981032 + - - -0.0236508407 + - 1.2539208544 + - 0.8000437194 + - - -1.1483307231 + - -0.8584922225 + - 0.7052802718 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.927794556160229 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2307980489 + - -0.2710342808 + - 0.0082180719 + - - -0.0069165783 + - 0.5377157683 + - -0.0302433867 + - - -1.1898326705 + - -0.2547151827 + - -0.0431512893 + - - 1.2739129312 + - -1.2013498317 + - -0.5406935806 + - - 2.1316257687 + - 0.1122892573 + - 0.4642298953 + - - -0.0581845958 + - 1.131264479 + - -0.9514981032 + - - -0.0236508407 + - 1.2539208544 + - 0.8000437194 + - - -1.1483307231 + - -0.8584922225 + - 0.7052802718 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.9398820879326735 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2307980489 + - -0.2710342808 + - 0.0082180719 + - - -0.0069165783 + - 0.5377157683 + - -0.0302433867 + - - -1.1898326705 + - -0.2547151827 + - -0.0431512893 + - - 1.2739129312 + - -1.2013498317 + - -0.5406935806 + - - 2.1316257687 + - 0.1122892573 + - 0.4642298953 + - - -0.0581845958 + - 1.131264479 + - -0.9514981032 + - - -0.0236508407 + - 1.2539208544 + - 0.8000437194 + - - -1.1483307231 + - -0.8584922225 + - 0.7052802718 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.090417473726626 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.230554 + - -0.276611 + - 0.015981 + - - -0.013094 + - 0.53553 + - -0.028845 + - - -1.196249 + - -0.254825 + - -0.047113 + - - 1.279183 + - -1.205579 + - -0.541947 + - - 2.139339 + - 0.111493 + - 0.461066 + - - -0.062676 + - 1.135457 + - -0.952709 + - - -0.023991 + - 1.260525 + - 0.802717 + - - -1.143646 + - -0.856391 + - 0.703035 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.320576922729492 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2296100902 + - -0.2719471177 + - 0.0091289091 + - - -0.0076736915 + - 0.537664464 + - -0.0289111126 + - - -1.1889278258 + - -0.254374435 + - -0.0444764503 + - - 1.2650162562 + - -1.2097102481 + - -0.5275411192 + - - 2.1380286248 + - 0.1193676234 + - 0.4428343776 + - - -0.0568205572 + - 1.1334853525 + - -0.9490840958 + - - -0.0222979598 + - 1.2532866151 + - 0.8027880608 + - - -1.1441221495 + - -0.855737941 + - 0.7055075998 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.066156707857961 + value: -5.441596308527273 class: ThermoData xyz_dict: coords: @@ -64,6 +388,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.4128947065695323 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.229746 + - -0.273661 + - 0.01459 + - - -0.010321 + - 0.533225 + - -0.026015 + - - -1.187642 + - -0.252098 + - -0.051199 + - - 1.269939 + - -1.214851 + - -0.518552 + - - 2.141441 + - 0.130953 + - 0.432729 + - - -0.050959 + - 1.13652 + - -0.942833 + - - -0.02739 + - 1.245524 + - 0.810539 + - - -1.155393 + - -0.856014 + - 0.692927 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index f872834aaf..7fef2e6419 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -16,13 +16,1170 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.613995819596205 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6199450506 + - -1.4397367308 + - -0.1019131657 + - - -0.4189085103 + - 0.00902891 + - 0.3187984149 + - - 0.690424339 + - 0.6053674279 + - -0.3411108541 + - - 1.9418543593 + - 0.1174362985 + - 0.0805308607 + - - -1.6253310986 + - 0.8625619177 + - -0.0145458123 + - - -0.7699152097 + - -1.4946623752 + - -1.1819508428 + - - 0.2329447391 + - -2.0646107867 + - 0.1624272388 + - - -1.4995961507 + - -1.8555780741 + - 0.3915059735 + - - -0.2348565805 + - 0.0461544535 + - 1.4032067535 + - - 2.0380011785 + - 0.1617847776 + - 1.1726590288 + - - 2.7026902173 + - 0.7551401501 + - -0.3651491477 + - - 2.119202679 + - -0.9130529852 + - -0.2435350002 + - - -2.5137563586 + - 0.4857657051 + - 0.4932807979 + - - -1.8067484995 + - 0.8453163593 + - -1.090628477 + - - -1.4573789253 + - 1.8950609808 + - 0.2898487223 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.26388370509092 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6199450506 + - -1.4397367308 + - -0.1019131657 + - - -0.4189085103 + - 0.00902891 + - 0.3187984149 + - - 0.690424339 + - 0.6053674279 + - -0.3411108541 + - - 1.9418543593 + - 0.1174362985 + - 0.0805308607 + - - -1.6253310986 + - 0.8625619177 + - -0.0145458123 + - - -0.7699152097 + - -1.4946623752 + - -1.1819508428 + - - 0.2329447391 + - -2.0646107867 + - 0.1624272388 + - - -1.4995961507 + - -1.8555780741 + - 0.3915059735 + - - -0.2348565805 + - 0.0461544535 + - 1.4032067535 + - - 2.0380011785 + - 0.1617847776 + - 1.1726590288 + - - 2.7026902173 + - 0.7551401501 + - -0.3651491477 + - - 2.119202679 + - -0.9130529852 + - -0.2435350002 + - - -2.5137563586 + - 0.4857657051 + - 0.4932807979 + - - -1.8067484995 + - 0.8453163593 + - -1.090628477 + - - -1.4573789253 + - 1.8950609808 + - 0.2898487223 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.91852150976964 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6199450506 + - -1.4397367308 + - -0.1019131657 + - - -0.4189085103 + - 0.00902891 + - 0.3187984149 + - - 0.690424339 + - 0.6053674279 + - -0.3411108541 + - - 1.9418543593 + - 0.1174362985 + - 0.0805308607 + - - -1.6253310986 + - 0.8625619177 + - -0.0145458123 + - - -0.7699152097 + - -1.4946623752 + - -1.1819508428 + - - 0.2329447391 + - -2.0646107867 + - 0.1624272388 + - - -1.4995961507 + - -1.8555780741 + - 0.3915059735 + - - -0.2348565805 + - 0.0461544535 + - 1.4032067535 + - - 2.0380011785 + - 0.1617847776 + - 1.1726590288 + - - 2.7026902173 + - 0.7551401501 + - -0.3651491477 + - - 2.119202679 + - -0.9130529852 + - -0.2435350002 + - - -2.5137563586 + - 0.4857657051 + - 0.4932807979 + - - -1.8067484995 + - 0.8453163593 + - -1.090628477 + - - -1.4573789253 + - 1.8950609808 + - 0.2898487223 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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value: -60.28051345460328 + value: -59.60781355737692 class: ThermoData xyz_dict: coords: @@ -105,6 +1262,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.624595886658724 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.622955 + - -1.444424 + - -0.102404 + - - -0.418041 + - 0.006054 + - 0.31652 + - - 0.690845 + - 0.598639 + - -0.334095 + - - 1.941368 + - 0.122141 + - 0.078978 + - - -1.622822 + - 0.864679 + - -0.014429 + - - -0.760105 + - -1.504563 + - -1.184096 + - - 0.224424 + - -2.07259 + - 0.174657 + - - -1.510314 + - -1.854435 + - 0.382873 + - - -0.241982 + - 0.03886 + - 1.403033 + - - 2.046771 + - 0.167397 + - 1.171565 + - - 2.696571 + - 0.764679 + - -0.372257 + - - 2.126299 + - -0.909094 + - -0.244263 + - - -2.512064 + - 0.490409 + - 0.49497 + - - -1.80836 + - 0.851965 + - -1.090241 + - - -1.450953 + - 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value: -30.05207972230327 + value: -28.298529707684 class: ThermoData xyz_dict: coords: @@ -123,6 +1475,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.81584636927508 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.980518 + - -1.345909 + - 0.078105 + - - 1.442887 + - -0.057441 + - -0.531761 + - - 0.556372 + - 0.769898 + - 0.400897 + - - 0.126828 + - 2.070682 + - -0.268493 + - - -0.641657 + - -0.009051 + - 0.953598 + - - -1.832854 + - -0.642042 + - -0.268836 + - - 1.18362 + - -2.061815 + - 0.291797 + - - 2.506047 + - -1.148378 + - 1.015695 + - - 2.681865 + - -1.834628 + - -0.599518 + - - 0.884874 + - -0.282266 + - -1.446058 + - - 2.283005 + - 0.570575 + - -0.840636 + - - 1.159473 + - 1.025754 + - 1.281864 + - - -0.449127 + - 2.697435 + - 0.415789 + - - -0.494433 + - 1.86871 + - -1.14328 + - - 0.997016 + - 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value: -25.126405917342975 + value: -23.6168920041786 class: ThermoData xyz_dict: coords: @@ -105,6 +1173,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.958880158468563 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.999023 + - -1.45931 + - -0.096107 + - - -0.877957 + - -0.002135 + - 0.333863 + - - -2.160569 + - 0.765232 + - 0.018336 + - - 0.307085 + - 0.699907 + - -0.329231 + - - 1.956511 + - 0.082329 + - 0.115049 + - - -1.872243 + - -1.926438 + - 0.362354 + - - -1.112981 + - -1.53374 + - -1.181965 + - - -0.122748 + - -2.038971 + - 0.196807 + - - -0.714167 + - 0.024977 + - 1.415524 + - - -3.019431 + - 0.306709 + - 0.511479 + - - -2.09698 + - 1.803642 + - 0.350012 + - - -2.357343 + - 0.767539 + - -1.05747 + - - 0.328646 + - 1.749621 + - -0.030558 + - - 0.203077 + - 0.68148 + - -1.416281 + - - 1.91284 + - -1.060404 + - -0.580581 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index 1af7d7011d..99c43933ab 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -16,13 +16,1081 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -68.15237988648423 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.6941336447 + - 0.797575427 + - 0.0080754067 + - - -0.4470257918 + - -0.0063050396 + - -0.343029896 + - - -0.5680555888 + - -1.4502511882 + - 0.1299500579 + - - 0.7786853063 + - 0.6625488751 + - 0.2522875547 + - - 1.940333159 + - -0.03839344 + - -0.1772128893 + - - -1.6271327469 + - 1.825272966 + - -0.3542528783 + - - -2.5836955973 + - 0.3439314314 + - -0.4305622099 + - - -1.8405888868 + - 0.8305132459 + - 1.0912673595 + - - -0.3172757001 + - -0.0030541688 + - -1.430440985 + - - 0.3269986208 + - -2.0198688478 + - -0.1146630634 + - - -0.7073973026 + - -1.4844461611 + - 1.2146030293 + - - -1.4269090462 + - -1.939812786 + - -0.332200616 + - - 0.7014029919 + - 0.6483150456 + - 1.3481523935 + - - 0.8205659371 + - 1.7094894206 + - -0.0708849841 + - - 2.7145447718 + - 0.3753989283 + - 0.2129863293 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -64.16460863390674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.6941336447 + - 0.797575427 + - 0.0080754067 + - - -0.4470257918 + - -0.0063050396 + - -0.343029896 + - - -0.5680555888 + - -1.4502511882 + - 0.1299500579 + - - 0.7786853063 + - 0.6625488751 + - 0.2522875547 + - - 1.940333159 + - -0.03839344 + - -0.1772128893 + - - -1.6271327469 + - 1.825272966 + - -0.3542528783 + - - -2.5836955973 + - 0.3439314314 + - -0.4305622099 + - - -1.8405888868 + - 0.8305132459 + - 1.0912673595 + - - -0.3172757001 + - -0.0030541688 + - -1.430440985 + - - 0.3269986208 + - -2.0198688478 + - -0.1146630634 + - - -0.7073973026 + - -1.4844461611 + - 1.2146030293 + - - -1.4269090462 + - -1.939812786 + - -0.332200616 + - - 0.7014029919 + - 0.6483150456 + - 1.3481523935 + - - 0.8205659371 + - 1.7094894206 + - -0.0708849841 + - - 2.7145447718 + - 0.3753989283 + - 0.2129863293 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.80049149224328 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.6941336447 + - 0.797575427 + - 0.0080754067 + - - -0.4470257918 + - -0.0063050396 + - -0.343029896 + - - -0.5680555888 + - -1.4502511882 + - 0.1299500579 + - - 0.7786853063 + - 0.6625488751 + - 0.2522875547 + - - 1.940333159 + - -0.03839344 + - -0.1772128893 + - - -1.6271327469 + - 1.825272966 + - -0.3542528783 + - - -2.5836955973 + - 0.3439314314 + - -0.4305622099 + - - -1.8405888868 + - 0.8305132459 + - 1.0912673595 + - - -0.3172757001 + - -0.0030541688 + - -1.430440985 + - - 0.3269986208 + - -2.0198688478 + - -0.1146630634 + - - -0.7073973026 + - -1.4844461611 + - 1.2146030293 + - - -1.4269090462 + - -1.939812786 + - -0.332200616 + - - 0.7014029919 + - 0.6483150456 + - 1.3481523935 + - - 0.8205659371 + - 1.7094894206 + - -0.0708849841 + - - 2.7145447718 + - 0.3753989283 + - 0.2129863293 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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value: -67.3236675858926 + value: -66.65027185083109 class: ThermoData xyz_dict: coords: @@ -105,6 +1173,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.9456971776362 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.693638 + - 0.798836 + - 0.008156 + - - -0.446318 + - -0.007598 + - -0.338327 + - - -0.569893 + - -1.452933 + - 0.131232 + - - 0.784621 + - 0.661849 + - 0.250107 + - - 1.941915 + - -0.023356 + - -0.189461 + - - -1.6265 + - 1.824264 + - -0.361662 + - - -2.583214 + - 0.342516 + - -0.428898 + - - -1.842145 + - 0.840211 + - 1.091058 + - - -0.31992 + - -0.005685 + - -1.425952 + - - 0.326839 + - -2.021834 + - -0.111987 + - - -0.71434 + - -1.492244 + - 1.215212 + - - -1.426467 + - -1.94158 + - -0.337233 + - - 0.71377 + - 0.644396 + - 1.347584 + - - 0.814556 + - 1.712724 + - -0.066507 + - - 2.71105 + - 0.371344 + - 0.220753 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index 8af7bc4085..0ba3f87e7f 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -19,13 +19,1365 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.925488149900918 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.127928 + - -0.855121 + - -1.459402 + - - -0.24462 + - -0.395642 + - -0.00262 + - - -0.943209 + - 1.320385 + - -0.080505 + - - -1.215438 + - -1.305069 + - 0.754073 + - - 1.123275 + - -0.402327 + - 0.707244 + - - 2.238254 + - 0.402692 + - 0.052103 + - - 0.490933 + - -0.172087 + - -2.059032 + - - 0.334008 + - -1.854774 + - -1.49576 + - - -1.119193 + - -0.919448 + - -1.932406 + - - -1.028664 + - 1.512886 + - 1.252353 + - - -0.844473 + - -2.343564 + - 0.74969 + - - -2.213134 + - -1.290301 + - 0.292611 + - - -1.319488 + - -0.99151 + - 1.804426 + - - 1.437134 + - -1.458265 + - 0.796566 + - - 0.972507 + - -0.0475 + - 1.741351 + - - 1.930284 + - 1.4478 + - -0.099019 + - - 2.523196 + - -0.012419 + - -0.926295 + - - 3.13813 + - 0.397642 + - 0.68449 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.778291556231824 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.131939 + - -0.855705 + - -1.464331 + - - -0.243771 + - -0.394864 + - -0.002773 + - - -0.954652 + - 1.32858 + - -0.084137 + - - -1.215341 + - -1.307118 + - 0.758359 + - - 1.127345 + - -0.398805 + - 0.709679 + - - 2.253195 + - 0.402335 + - 0.052515 + - - 0.481538 + - -0.178218 + - -2.063399 + - - 0.32649 + - -1.850346 + - -1.502153 + - - -1.119436 + - -0.92006 + - -1.929958 + - - -1.082764 + - 1.513385 + - 1.243902 + - - -0.84271 + - -2.339162 + - 0.755185 + - - -2.207326 + - -1.297435 + - 0.300064 + - - -1.319604 + - -0.994849 + - 1.802391 + - - 1.438259 + - -1.449797 + - 0.798996 + - - 0.979308 + - -0.042308 + - 1.736604 + - - 1.968519 + - 1.449627 + - -0.079413 + - - 2.522651 + - -0.001784 + - -0.927984 + - - 3.151813 + - 0.369903 + - 0.676322 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.152179917265553 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1163083046 + - -0.8404929049 + - -1.4501652455 + - - -0.2418363306 + - -0.3885119587 + - 0.0035314908 + - - -0.9365322269 + - 1.3118888387 + - -0.0712466782 + - - -1.2096824371 + - -1.3024509762 + - 0.7482606605 + - - 1.1179311273 + - -0.398613302 + - 0.7160259319 + - - 2.2331715977 + - 0.3871668609 + - 0.0407367798 + - - 0.484736074 + - -0.1484490507 + - -2.0396925442 + - - 0.359878265 + - -1.8232308418 + - -1.4874085434 + - - -1.0995932438 + - -0.9181286061 + - -1.9155827807 + - - -1.07343307 + - 1.4757134628 + - 1.2528630601 + - - -0.8373563585 + - -2.3306771599 + - 0.733999155 + - - -2.1966338729 + - -1.2823671954 + - 0.2865127125 + - - -1.3131822991 + - -0.9963381112 + - 1.7910861199 + - - 1.4214013839 + - -1.4472180028 + - 0.816831971 + - - 0.9691432038 + - -0.0253143996 + - 1.7336834316 + - - 1.9327153651 + - 1.4208315015 + - -0.1330339069 + - - 2.5122205701 + - -0.0520518693 + - -0.9177920352 + - - 3.1249656975 + - 0.3944225393 + - 0.6681425071 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.5375229826469 + value: -30.78502190885248 class: ThermoData xyz_dict: coords: @@ -123,6 +851,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.466502438606575 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.123185 + - -0.842627 + - -1.452633 + - - -0.244402 + - -0.386814 + - 0.001403 + - - -0.9461 + - 1.31603 + - -0.071772 + - - -1.20877 + - -1.303213 + - 0.751164 + - - 1.118917 + - -0.395893 + - 0.711952 + - - 2.238952 + - 0.387392 + - 0.043414 + - - 0.478893 + - -0.15524 + - -2.047309 + - - 0.35136 + - -1.826426 + - -1.486981 + - - -1.106862 + - -0.922327 + - -1.917462 + - - -1.071988 + - 1.49082 + - 1.250991 + - - -0.834505 + - -2.330949 + - 0.736042 + - - -2.198281 + - -1.288475 + - 0.29412 + - - -1.309789 + - -0.999015 + - 1.794958 + - - 1.421854 + - -1.444684 + - 0.809977 + - - 0.973071 + - -0.026299 + - 1.731267 + - - 1.947582 + - 1.425691 + - -0.120298 + - - 2.513797 + - -0.044479 + - -0.920165 + - - 3.13103 + - 0.379884 + - 0.671203 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index b6175e32da..51f5054ed1 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -17,13 +17,389 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.54376387127362 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2520048351 + - -0.8020963904 + - 0.3354482096 + - - -7.30425e-05 + - -0.0050402104 + - -0.016344613 + - - 0.0010145481 + - 0.1954161128 + - -1.4722800647 + - - 0.0038283343 + - 1.3203124476 + - 0.7520588071 + - - 1.246824533 + - -0.8095856312 + - 0.3361647818 + - - -1.2601521894 + - -1.7489389709 + - -0.2047465655 + - - -2.1527013687 + - -0.2459268801 + - 0.0634354439 + - - -1.2941939211 + - -1.0058248133 + - 1.4067499148 + - - -0.8111738434 + - 0.7353434196 + - -1.7519698606 + - - 0.817248107 + - 0.7293878138 + - -1.7515843116 + - - -0.878300506 + - 1.9132562416 + - 0.4994309222 + - - 0.8904998625 + - 1.9069631484 + - 0.5007153366 + - - 0.0025122532 + - 1.1550050349 + - 1.831913445 + - - 1.2501691073 + - -1.7558269973 + - -0.2051072028 + - - 2.1509445279 + - -0.2581704638 + - 0.0658727632 + - - 1.2865961963 + - -1.0147216173 + - 1.407287454 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.139973963628133 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2520048351 + - -0.8020963904 + - 0.3354482096 + - - -7.30425e-05 + - -0.0050402104 + - -0.016344613 + - - 0.0010145481 + - 0.1954161128 + - -1.4722800647 + - - 0.0038283343 + - 1.3203124476 + - 0.7520588071 + - - 1.246824533 + - -0.8095856312 + - 0.3361647818 + - - -1.2601521894 + - -1.7489389709 + - -0.2047465655 + - - -2.1527013687 + - -0.2459268801 + - 0.0634354439 + - - -1.2941939211 + - -1.0058248133 + - 1.4067499148 + - - -0.8111738434 + - 0.7353434196 + - -1.7519698606 + - - 0.817248107 + - 0.7293878138 + - -1.7515843116 + - - -0.878300506 + - 1.9132562416 + - 0.4994309222 + - - 0.8904998625 + - 1.9069631484 + - 0.5007153366 + - - 0.0025122532 + - 1.1550050349 + - 1.831913445 + - - 1.2501691073 + - -1.7558269973 + - -0.2051072028 + - - 2.1509445279 + - -0.2581704638 + - 0.0658727632 + - - 1.2865961963 + - -1.0147216173 + - 1.407287454 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.11816899812389 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.260829 + - -0.808079 + - 0.336867 + - - 3.9e-05 + - -0.005482 + - -0.015739 + - - 0.00121 + - 0.188548 + - -1.480654 + - - 0.003847 + - 1.331815 + - 0.754086 + - - 1.255669 + - -0.81581 + - 0.33786 + - - -1.274038 + - -1.751714 + - -0.212655 + - - -2.164332 + - -0.249054 + - 0.071059 + - - -1.30496 + - -1.022922 + - 1.408007 + - - -0.810369 + - 0.737182 + - -1.754466 + - - 0.81637 + - 0.732165 + - -1.753834 + - - -0.879229 + - 1.926351 + - 0.498714 + - - 0.890769 + - 1.920899 + - 0.499408 + - - 0.002949 + - 1.178428 + - 1.838251 + - - 1.263525 + - -1.759495 + - -0.21168 + - - 2.162798 + - -0.262333 + - 0.072794 + - - 1.297619 + - -1.030949 + - 1.409027 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.090669561590733 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2521866674 + - -0.8000518708 + - 0.3401160095 + - - -6.70803e-05 + - -0.0050844953 + - -0.0158419502 + - - 0.0007544741 + - 0.1857106931 + - -1.4733330689 + - - 0.004215277 + - 1.3250849637 + - 0.7440036481 + - - 1.2468880112 + - -0.8079760396 + - 0.3403621842 + - - -1.2616139195 + - -1.7482108797 + - -0.1977749912 + - - -2.1526935441 + - -0.2439600708 + - 0.0671624996 + - - -1.2941114782 + - -1.0010253945 + - 1.4119935452 + - - -0.8110500386 + - 0.7271766741 + - -1.7513691277 + - - 0.81628945 + - 0.7216103841 + - -1.7511899344 + - - -0.8776910763 + - 1.9166801694 + - 0.4869975913 + - - 0.8909228595 + - 1.9099690748 + - 0.4882242347 + - - 0.0029333517 + - 1.1688001454 + - 1.8252492176 + - - 1.2506850709 + - -1.755804293 + - -0.1981561426 + - - 2.1508869332 + - -0.2571993468 + - 0.0682186967 + - - 1.2870638301 + - -1.0098466629 + - 1.4121365433 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.202012343021888 + value: -29.392689188516204 class: ThermoData xyz_dict: coords: @@ -111,6 +487,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.622105405688284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.253038 + - -0.802473 + - 0.334829 + - - 4.2e-05 + - -0.004688 + - -0.018191 + - - 0.001234 + - 0.195827 + - -1.471382 + - - 0.003816 + - 1.321983 + - 0.751822 + - - 1.247916 + - -0.81016 + - 0.335818 + - - -1.264724 + - -1.748581 + - -0.207464 + - - -2.154972 + - -0.245302 + - 0.067446 + - - -1.293715 + - -1.009784 + - 1.405777 + - - -0.810603 + - 0.733105 + - -1.751663 + - - 0.816581 + - 0.728101 + - -1.75102 + - - -0.878731 + - 1.915143 + - 0.499285 + - - 0.890191 + - 1.909706 + - 0.499984 + - - 0.002889 + - 1.159254 + - 1.83232 + - - 1.254213 + - -1.756323 + - -0.206467 + - - 2.153468 + - -0.258545 + - 0.069149 + - - 1.28647 + - -1.017714 + - 1.406798 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index a8ce7b6640..308124f0ae 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -16,13 +16,1170 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.165623126919954 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8362638333 + - 0.7223625518 + - 1.2525413765 + - - 0.343287334 + - 0.0056979685 + - 1.44078e-05 + - - -1.4923300309 + - -0.076134733 + - -7.4841e-05 + - - 0.8366260183 + - 0.7180108302 + - -1.2548613451 + - - 0.8125069609 + - -1.4474174006 + - 0.002543515 + - - 0.4878165128 + - 1.7563475639 + - 1.2747351014 + - - 0.4789141289 + - 0.2225434032 + - 2.1525864754 + - - 1.9297301263 + - 0.7334079458 + - 1.2693610035 + - - -1.705956077 + - 1.2478201056 + - -0.0009285692 + - - 0.4796078259 + - 0.2149858937 + - -2.1532488869 + - - 0.4881022189 + - 1.751871847 + - -1.2808560654 + - - 1.9300985425 + - 0.7290378056 + - -1.2713604882 + - - 0.4564137637 + - -1.9744340035 + - 0.8888328505 + - - 1.9042671768 + - -1.4777846745 + - 0.0024342876 + - - 0.4561813965 + - -1.9775638583 + - -0.8817859773 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.197338788520977 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.836574 + - 0.722667 + - 1.253044 + - - 0.341434 + - 0.005156 + - 0.000111 + - - -1.498308 + - -0.074501 + - 0.000201 + - - 0.836637 + - 0.718402 + - -1.255229 + - - 0.812003 + - -1.448873 + - 0.002595 + - - 0.491053 + - 1.757903 + - 1.276479 + - - 0.482345 + - 0.224667 + - 2.155834 + - - 1.930322 + - 0.732812 + - 1.268671 + - - -1.715183 + - 1.247932 + - -0.002051 + - - 0.482454 + - 0.217335 + - -2.156338 + - - 0.491115 + - 1.753552 + - -1.282202 + - - 1.930385 + - 0.728496 + - -1.270835 + - - 0.45832 + - -1.978087 + - 0.889006 + - - 1.904016 + - -1.47761 + - 0.002671 + - 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value: -27.89006837838423 + value: -26.380962013501833 class: ThermoData xyz_dict: coords: @@ -105,6 +1262,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.891062756931667 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.836574 + - 0.722667 + - 1.253044 + - - 0.341434 + - 0.005156 + - 0.000111 + - - -1.498308 + - -0.074501 + - 0.000201 + - - 0.836637 + - 0.718402 + - -1.255229 + - - 0.812003 + - -1.448873 + - 0.002595 + - - 0.491053 + - 1.757903 + - 1.276479 + - - 0.482345 + - 0.224667 + - 2.155834 + - - 1.930322 + - 0.732812 + - 1.268671 + - - -1.715183 + - 1.247932 + - -0.002051 + - - 0.482454 + - 0.217335 + - -2.156338 + - - 0.491115 + - 1.753552 + - -1.282202 + - - 1.930385 + - 0.728496 + - -1.270835 + - - 0.45832 + - -1.978087 + - 0.889006 + - - 1.904016 + - -1.47761 + - 0.002671 + - - 0.458365 + - 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.12925895578074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3948618967 + - -1.1751977462 + - 0.3377767692 + - - 0.6113668285 + - 0.1293470746 + - 0.4546159602 + - - 1.3008670682 + - 1.2577343089 + - -0.3118595761 + - - -0.7840974412 + - -0.0702016362 + - -0.119144689 + - - -1.8192751912 + - 0.2372895606 + - 0.7089791666 + - - -0.9638248771 + - -0.4734225865 + - -1.2513616665 + - - 0.9215438613 + - -1.9792459135 + - 0.902936199 + - - 1.4451394282 + - -1.4798793416 + - -0.7073991953 + - - 2.4101598883 + - -1.0425396557 + - 0.7139796427 + - - 0.5301112362 + - 0.4095397049 + - 1.5094061 + - - 0.7520663539 + - 2.196866384 + - -0.2255627096 + - - 1.3661963741 + - 0.9969795044 + - -1.3683885032 + - - 2.3099382171 + - 1.414674927 + - 0.0715507707 + - - -1.6713196675 + - 0.6044728776 + - 1.6299433106 + - - -2.7563004496 + - 0.1553932738 + - 0.3532427654 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.75388073932241 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3948618967 + - -1.1751977462 + - 0.3377767692 + - - 0.6113668285 + - 0.1293470746 + - 0.4546159602 + - - 1.3008670682 + - 1.2577343089 + - -0.3118595761 + - - -0.7840974412 + - -0.0702016362 + - -0.119144689 + - - -1.8192751912 + - 0.2372895606 + - 0.7089791666 + - - -0.9638248771 + - -0.4734225865 + - -1.2513616665 + - - 0.9215438613 + - -1.9792459135 + - 0.902936199 + - - 1.4451394282 + - -1.4798793416 + - -0.7073991953 + - - 2.4101598883 + - -1.0425396557 + - 0.7139796427 + - - 0.5301112362 + - 0.4095397049 + - 1.5094061 + - - 0.7520663539 + - 2.196866384 + - -0.2255627096 + - - 1.3661963741 + - 0.9969795044 + - -1.3683885032 + - - 2.3099382171 + - 1.414674927 + - 0.0715507707 + - - -1.6713196675 + - 0.6044728776 + - 1.6299433106 + - - -2.7563004496 + - 0.1553932738 + - 0.3532427654 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.904007927062906 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.466322 + - -1.208587 + - 0.279046 + - - 0.612973 + - 0.040218 + - 0.474912 + - - 1.220017 + - 1.260769 + - -0.229224 + - - -0.795914 + - -0.189329 + - -0.075716 + - - -1.79611 + - 0.420813 + - 0.619668 + - - -1.005723 + - -0.833017 + - -1.08261 + - - 1.059809 + - -2.064812 + - 0.837076 + - - 1.485554 + - -1.483621 + - -0.7851 + - - 2.497338 + - -1.032201 + - 0.620155 + - - 0.538382 + - 0.26162 + - 1.554132 + - - 0.607894 + - 2.162571 + - -0.076285 + - - 1.289604 + - 1.076911 + - -1.312128 + - - 2.231961 + - 1.465185 + - 0.151398 + - - -1.623559 + - 0.95534 + - 1.45753 + - - -2.741114 + - 0.34995 + - 0.265861 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -67.06451238123311 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.375479 + - -1.172024 + - 0.362639 + - - 0.610836 + - 0.158286 + - 0.440276 + - - 1.333851 + - 1.268833 + - -0.337116 + - - -0.794073 + - -0.032843 + - -0.142643 + - - -1.828986 + - 0.195745 + - 0.718675 + - - -0.97363 + - -0.367132 + - -1.299647 + - - 0.885501 + - -1.950505 + - 0.953976 + - - 1.421688 + - -1.513417 + - -0.67346 + - - 2.395299 + - -1.051352 + - 0.737652 + - - 0.530171 + - 0.458423 + - 1.491997 + - - 0.814412 + - 2.226524 + - -0.243305 + - - 1.378407 + - 1.010966 + - -1.397161 + - - 2.353619 + - 1.39715 + - 0.035491 + - - -1.684579 + - 0.471627 + - 1.67411 + - - -2.770562 + - 0.08153 + - 0.37723 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.83799378775042 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3942096151 + - -1.175250639 + - 0.3382096389 + - - 0.6113807 + - 0.1296008097 + - 0.4549296308 + - - 1.2998854618 + - 1.2581210413 + - -0.3120632533 + - - -0.7840748637 + - -0.0704178803 + - -0.1193664145 + - - -1.8187650765 + - 0.2389776268 + - 0.7081228428 + - - -0.9622175125 + - -0.4743138805 + - -1.2510549605 + - - 0.9219682672 + - -1.977791245 + - 0.9064347221 + - - 1.4402525732 + - -1.4819580424 + - -0.7065659468 + - - 2.4109296371 + - -1.0429744574 + - 0.7107705366 + - - 0.530674702 + - 0.4100743275 + - 1.5097165341 + - - 0.7510835042 + - 2.1970629345 + - -0.2235071542 + - - 1.3620610143 + - 0.9981937096 + - -1.3689964581 + - - 2.3099956464 + - 1.4149812095 + - 0.0687152054 + - - -1.6707170053 + - 0.6004410371 + - 1.6310399295 + - - -2.7555581828 + - 0.1513181927 + - 0.3537148048 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -70.72312987055427 + value: -68.4416259426025 class: ThermoData xyz_dict: coords: @@ -105,6 +728,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.87903683350463 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.369731 + - -1.165481 + - 0.358891 + - - 0.609775 + - 0.157316 + - 0.437321 + - - 1.327938 + - 1.261029 + - -0.336975 + - - -0.789627 + - -0.031617 + - -0.137445 + - - -1.818535 + - 0.196543 + - 0.720002 + - - -0.974416 + - -0.3649 + - -1.28855 + - - 0.872534 + - -1.947486 + - 0.935546 + - - 1.433352 + - -1.496269 + - -0.678245 + - - 2.381694 + - -1.044162 + - 0.74897 + - - 0.530779 + - 0.456958 + - 1.486931 + - - 0.800866 + - 2.21349 + - -0.257725 + - - 1.390461 + - 0.993902 + - -1.392368 + - - 2.339647 + - 1.397085 + - 0.048877 + - - -1.668954 + - 0.471869 + - 1.671123 + - - -2.757811 + - 0.083535 + - 0.382363 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index ec58ba1af3..c1c1193fe7 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -13,13 +13,901 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.45700785310961 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2659752742 + - 0.1058956058 + - -3.49934e-05 + - - 0.7741224913 + - 0.2177272134 + - 1.18059e-05 + - - -0.2311525092 + - -1.1792151366 + - 2.87572e-05 + - - -1.6638539062 + - -0.2394700596 + - -5.56475e-05 + - - -1.3840053912 + - 1.0892343578 + - -9.7714e-06 + - - 0.0168245923 + - 1.3488859845 + - 3.69736e-05 + - - 2.7075381449 + - 1.101727832 + - 0.0003842442 + - - 2.630023326 + - -0.4240622933 + - -0.881268297 + - - 2.6300510593 + - -0.4248266707 + - 0.8807262663 + - - -2.6298166941 + - -0.7170987379 + - -7.6939e-05 + - - -2.1429371341 + - 1.8579446912 + - -2.8535e-06 + - - 0.449203082 + - 2.3401187529 + - 8.72605e-05 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.694313580926853 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2659752742 + - 0.1058956058 + - -3.49934e-05 + - - 0.7741224913 + - 0.2177272134 + - 1.18059e-05 + - - -0.2311525092 + - -1.1792151366 + - 2.87572e-05 + - - -1.6638539062 + - -0.2394700596 + - -5.56475e-05 + - - -1.3840053912 + - 1.0892343578 + - -9.7714e-06 + - - 0.0168245923 + - 1.3488859845 + - 3.69736e-05 + - - 2.7075381449 + - 1.101727832 + - 0.0003842442 + - - 2.630023326 + - -0.4240622933 + - -0.881268297 + - - 2.6300510593 + - -0.4248266707 + - 0.8807262663 + - - -2.6298166941 + - -0.7170987379 + - -7.6939e-05 + - - -2.1429371341 + - 1.8579446912 + - -2.8535e-06 + - - 0.449203082 + - 2.3401187529 + - 8.72605e-05 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.311441373825932 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2659752742 + - 0.1058956058 + - -3.49934e-05 + - - 0.7741224913 + - 0.2177272134 + - 1.18059e-05 + - - -0.2311525092 + - -1.1792151366 + - 2.87572e-05 + - - -1.6638539062 + - -0.2394700596 + - -5.56475e-05 + - - -1.3840053912 + - 1.0892343578 + - -9.7714e-06 + - - 0.0168245923 + - 1.3488859845 + - 3.69736e-05 + - - 2.7075381449 + - 1.101727832 + - 0.0003842442 + - - 2.630023326 + - -0.4240622933 + - -0.881268297 + - - 2.6300510593 + - -0.4248266707 + - 0.8807262663 + - - -2.6298166941 + - -0.7170987379 + - -7.6939e-05 + - - -2.1429371341 + - 1.8579446912 + - -2.8535e-06 + - - 0.449203082 + - 2.3401187529 + - 8.72605e-05 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.651130585735153 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2659752742 + - 0.1058956058 + - -3.49934e-05 + - - 0.7741224913 + - 0.2177272134 + - 1.18059e-05 + - - -0.2311525092 + - -1.1792151366 + - 2.87572e-05 + - - -1.6638539062 + - -0.2394700596 + - -5.56475e-05 + - - -1.3840053912 + - 1.0892343578 + - -9.7714e-06 + - - 0.0168245923 + - 1.3488859845 + - 3.69736e-05 + - - 2.7075381449 + - 1.101727832 + - 0.0003842442 + - - 2.630023326 + - -0.4240622933 + - -0.881268297 + - - 2.6300510593 + - -0.4248266707 + - 0.8807262663 + - - -2.6298166941 + - -0.7170987379 + - -7.6939e-05 + - - -2.1429371341 + - 1.8579446912 + - -2.8535e-06 + - - 0.449203082 + - 2.3401187529 + - 8.72605e-05 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.337846077378586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.272702 + - 0.103763 + - -4.3e-05 + - - 0.779573 + - 0.218633 + - -3.4e-05 + - - -0.231488 + - -1.189432 + - -0.00019 + - - -1.671089 + - -0.243861 + - -9.3e-05 + - - -1.389842 + - 1.092603 + - 5.2e-05 + - - 0.014275 + - 1.354855 + - 8.6e-05 + - - 2.721607 + - 1.106536 + - 8.9e-05 + - - 2.641035 + - -0.431787 + - -0.888645 + - - 2.641027 + - -0.432017 + - 0.888425 + - - -2.647223 + - -0.726054 + - -0.000149 + - - -2.156712 + - 1.867619 + - 0.000133 + - - 0.448107 + - 2.356006 + - 0.000196 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.16177789178918 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.268948 + - 0.106256 + - -3.6e-05 + - - 0.778857 + - 0.218015 + - -5.0e-06 + - - -0.232962 + - -1.18773 + - -5.9e-05 + - - -1.671118 + - -0.240746 + - -6.1e-05 + - - -1.38537 + - 1.091357 + - 2.1e-05 + - - 0.014429 + - 1.350335 + - 4.5e-05 + - - 2.712275 + - 1.102136 + - 0.000301 + - - 2.63622 + - -0.424812 + - -0.88106 + - - 2.636217 + - -0.425408 + - 0.880628 + - - -2.636913 + - -0.718128 + - -9.8e-05 + - - -2.14204 + - 1.862648 + - 5.3e-05 + - - 0.443431 + - 2.342939 + - 9.7e-05 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.260265725746082 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.273353 + - 0.112657 + - -4.2e-05 + - - 0.771412 + - 0.217854 + - -3.6e-05 + - - -0.23448 + - -1.193503 + - -0.000197 + - - -1.670304 + - -0.236011 + - -9.5e-05 + - - -1.389782 + - 1.079716 + - 5.3e-05 + - - 0.025673 + - 1.340441 + - 8.7e-05 + - - 2.709533 + - 1.103669 + - 7.3e-05 + - - 2.62974 + - -0.414636 + - -0.878342 + - - 2.629734 + - -0.414837 + - 0.878139 + - - -2.635488 + - -0.691223 + - -0.000149 + - - -2.132879 + - 1.848351 + - 0.000137 + - - 0.445461 + - 2.324383 + - 0.000199 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.323332280051952 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.665063339112688 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0843491717 + - 1.2620484493 + - -0.1116821227 + - - 0.4014112844 + - 8.7893e-06 + - 0.3946977078 + - - 1.0842537545 + - -1.2620989177 + - -0.1116456629 + - - -1.3842730594 + - 4.25238e-05 + - 0.0172421929 + - - 0.5958761571 + - 2.1565089902 + - 0.2715261607 + - - 1.0527377339 + - 1.2994221191 + - -1.2030419471 + - - 2.1330555112 + - 1.2759108617 + - 0.1945698713 + - - 0.4146222042 + - 2.54441e-05 + - 1.4876123389 + - - 0.5956930136 + - -2.1565171626 + - 0.2715441308 + - - 1.0526763041 + - -1.2994731053 + - -1.2030073378 + - - 2.1329475329 + - -1.2760686152 + - 0.194638514 + - - -1.2493247708 + - -0.0002388383 + - -1.3179363509 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.59176342942263 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0843491717 + - 1.2620484493 + - -0.1116821227 + - - 0.4014112844 + - 8.7893e-06 + - 0.3946977078 + - - 1.0842537545 + - -1.2620989177 + - -0.1116456629 + - - -1.3842730594 + - 4.25238e-05 + - 0.0172421929 + - - 0.5958761571 + - 2.1565089902 + - 0.2715261607 + - - 1.0527377339 + - 1.2994221191 + - -1.2030419471 + - - 2.1330555112 + - 1.2759108617 + - 0.1945698713 + - - 0.4146222042 + - 2.54441e-05 + - 1.4876123389 + - - 0.5956930136 + - -2.1565171626 + - 0.2715441308 + - - 1.0526763041 + - -1.2994731053 + - -1.2030073378 + - - 2.1329475329 + - -1.2760686152 + - 0.194638514 + - - -1.2493247708 + - -0.0002388383 + - -1.3179363509 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.878293133353836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0843491717 + - 1.2620484493 + - -0.1116821227 + - - 0.4014112844 + - 8.7893e-06 + - 0.3946977078 + - - 1.0842537545 + - -1.2620989177 + - -0.1116456629 + - - -1.3842730594 + - 4.25238e-05 + - 0.0172421929 + - - 0.5958761571 + - 2.1565089902 + - 0.2715261607 + - - 1.0527377339 + - 1.2994221191 + - -1.2030419471 + - - 2.1330555112 + - 1.2759108617 + - 0.1945698713 + - - 0.4146222042 + - 2.54441e-05 + - 1.4876123389 + - - 0.5956930136 + - -2.1565171626 + - 0.2715441308 + - - 1.0526763041 + - -1.2994731053 + - -1.2030073378 + - - 2.1329475329 + - -1.2760686152 + - 0.194638514 + - - -1.2493247708 + - -0.0002388383 + - -1.3179363509 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.466934907882834 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0843491717 + - 1.2620484493 + - -0.1116821227 + - - 0.4014112844 + - 8.7893e-06 + - 0.3946977078 + - - 1.0842537545 + - -1.2620989177 + - -0.1116456629 + - - -1.3842730594 + - 4.25238e-05 + - 0.0172421929 + - - 0.5958761571 + - 2.1565089902 + - 0.2715261607 + - - 1.0527377339 + - 1.2994221191 + - -1.2030419471 + - - 2.1330555112 + - 1.2759108617 + - 0.1945698713 + - - 0.4146222042 + - 2.54441e-05 + - 1.4876123389 + - - 0.5956930136 + - -2.1565171626 + - 0.2715441308 + - - 1.0526763041 + - -1.2994731053 + - -1.2030073378 + - - 2.1329475329 + - -1.2760686152 + - 0.194638514 + - - -1.2493247708 + - -0.0002388383 + - -1.3179363509 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.290314204382408 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086422 + - 1.268285 + - -0.111637 + - - 0.402019 + - -2.0e-05 + - 0.38707 + - - 1.08637 + - -1.268377 + - -0.111578 + - - -1.397036 + - 9.0e-06 + - 0.019955 + - - 0.594168 + - 2.168957 + - 0.280513 + - - 1.061113 + - 1.318314 + - -1.21235 + - - 2.143417 + - 1.283938 + - 0.19968 + - - 0.414105 + - 5.0e-06 + - 1.48961 + - - 0.59408 + - -2.16901 + - 0.280615 + - - 1.061056 + - -1.318456 + - -1.212289 + - - 2.143365 + - -1.284058 + - 0.199737 + - - -1.275056 + - -1.6e-05 + - -1.324808 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.430217233080064 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.090648 + - 1.272536 + - -0.11278 + - - 0.405821 + - -2.0e-05 + - 0.387429 + - - 1.090595 + - -1.272627 + - -0.112722 + - - -1.409546 + - 9.0e-06 + - 0.018745 + - - 0.600934 + - 2.166307 + - 0.276543 + - - 1.068755 + - 1.323311 + - -1.205624 + - - 2.1401 + - 1.287124 + - 0.200793 + - - 0.411762 + - 5.0e-06 + - 1.482009 + - - 0.600844 + - -2.166359 + - 0.276642 + - - 1.0687 + - -1.323451 + - -1.205564 + - - 2.140046 + - -1.287243 + - 0.200852 + - - -1.294636 + - -2.1e-05 + - -1.321807 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.029432512599612 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0841464643 + - 1.2625316388 + - -0.1114700005 + - - 0.4013301034 + - 9.5201e-06 + - 0.3940405396 + - - 1.0840379719 + - -1.2625890816 + - -0.1114299176 + - - -1.3840186099 + - 4.80807e-05 + - 0.0172312953 + - - 0.5945174561 + - 2.1563172726 + - 0.2719681319 + - - 1.0528630342 + - 1.3006879378 + - -1.20283839 + - - 2.1328264511 + - 1.2776277155 + - 0.1949055635 + - - 0.4146725087 + - 2.68459e-05 + - 1.4869829928 + - - 0.594296837 + - -2.1563250534 + - 0.271974705 + - - 1.0528074967 + - -1.3007378657 + - -1.2028010738 + - - 2.132699316 + - -1.277815059 + - 0.1949966981 + - - -1.2474725785 + - -0.0002635496 + - -1.3177330823 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.079288589844488 + value: -18.813367173653226 class: ThermoData xyz_dict: coords: @@ -87,6 +605,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.82318429318359 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.085737 + - 1.263166 + - -0.111863 + - - 0.399442 + - -1.9e-05 + - 0.389015 + - - 1.085683 + - -1.263256 + - -0.111805 + - - -1.388817 + - 1.0e-05 + - 0.016611 + - - 0.601601 + - 2.158364 + - 0.276855 + - - 1.057278 + - 1.308142 + - -1.203326 + - - 2.134504 + - 1.271968 + - 0.196039 + - - 0.411464 + - 6.0e-06 + - 1.481945 + - - 0.601509 + - -2.158416 + - 0.276954 + - - 1.057223 + - -1.30828 + - -1.203266 + - - 2.13445 + - -1.272089 + - 0.196098 + - - -1.26605 + - -2.5e-05 + - -1.318739 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index 73dff3d173..603f0cd194 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -13,13 +13,975 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.44454385816665 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1784425048 + - -0.7940166341 + - 0.1028340493 + - - 0.0016680241 + - 0.0405565916 + - -0.3656915963 + - - -0.0654932393 + - 1.365435173 + - 0.1634093834 + - - 1.3263496925 + - -0.5342842445 + - 0.0894895087 + - - -1.1818822139 + - -0.8575372053 + - 1.1924246152 + - - -2.1241918279 + - -0.3524750438 + - -0.2196470261 + - - -1.1252437792 + - -1.8041929718 + - -0.3066127174 + - - -0.0066049379 + - 0.0905252388 + - -1.4624847684 + - - -0.9070651659 + - 1.7557482753 + - -0.0913857694 + - - 1.4701533179 + - -1.5360667247 + - -0.3168611399 + - - 1.3522740064 + - -0.5914275951 + - 1.1791478662 + - - 2.1490552441 + - 0.0984103646 + - -0.2416478976 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.18294092993592 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1784425048 + - -0.7940166341 + - 0.1028340493 + - - 0.0016680241 + - 0.0405565916 + - -0.3656915963 + - - -0.0654932393 + - 1.365435173 + - 0.1634093834 + - - 1.3263496925 + - -0.5342842445 + - 0.0894895087 + - - -1.1818822139 + - -0.8575372053 + - 1.1924246152 + - - -2.1241918279 + - -0.3524750438 + - -0.2196470261 + - - -1.1252437792 + - -1.8041929718 + - -0.3066127174 + - - -0.0066049379 + - 0.0905252388 + - -1.4624847684 + - - -0.9070651659 + - 1.7557482753 + - -0.0913857694 + - - 1.4701533179 + - -1.5360667247 + - -0.3168611399 + - - 1.3522740064 + - -0.5914275951 + - 1.1791478662 + - - 2.1490552441 + - 0.0984103646 + - -0.2416478976 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -64.28910512758527 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1784425048 + - -0.7940166341 + - 0.1028340493 + - - 0.0016680241 + - 0.0405565916 + - -0.3656915963 + - - -0.0654932393 + - 1.365435173 + - 0.1634093834 + - - 1.3263496925 + - -0.5342842445 + - 0.0894895087 + - - -1.1818822139 + - -0.8575372053 + - 1.1924246152 + - - -2.1241918279 + - -0.3524750438 + - -0.2196470261 + - - -1.1252437792 + - -1.8041929718 + - -0.3066127174 + - - -0.0066049379 + - 0.0905252388 + - -1.4624847684 + - - -0.9070651659 + - 1.7557482753 + - -0.0913857694 + - - 1.4701533179 + - -1.5360667247 + - -0.3168611399 + - - 1.3522740064 + - -0.5914275951 + - 1.1791478662 + - - 2.1490552441 + - 0.0984103646 + - -0.2416478976 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.9940163127538 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1784425048 + - -0.7940166341 + - 0.1028340493 + - - 0.0016680241 + - 0.0405565916 + - -0.3656915963 + - - -0.0654932393 + - 1.365435173 + - 0.1634093834 + - - 1.3263496925 + - -0.5342842445 + - 0.0894895087 + - - -1.1818822139 + - -0.8575372053 + - 1.1924246152 + - - -2.1241918279 + - -0.3524750438 + - -0.2196470261 + - - -1.1252437792 + - -1.8041929718 + - -0.3066127174 + - - -0.0066049379 + - 0.0905252388 + - -1.4624847684 + - - -0.9070651659 + - 1.7557482753 + - -0.0913857694 + - - 1.4701533179 + - -1.5360667247 + - -0.3168611399 + - - 1.3522740064 + - -0.5914275951 + - 1.1791478662 + - - 2.1490552441 + - 0.0984103646 + - -0.2416478976 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.64078005814643 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.18369 + - -0.792264 + - 0.103445 + - - 0.001555 + - 0.051099 + - -0.35538 + - - -0.066862 + - 1.359603 + - 0.171603 + - - 1.331597 + - -0.532865 + - 0.08762 + - - -1.202676 + - -0.853141 + - 1.202627 + - - -2.136554 + - -0.350969 + - -0.231566 + - - -1.129547 + - -1.813259 + - -0.303863 + - - -0.006462 + - 0.089022 + - -1.464839 + - - -0.902384 + - 1.750262 + - -0.098216 + - - 1.477041 + - -1.541009 + - -0.327087 + - - 1.369795 + - -0.594479 + - 1.186151 + - - 2.158765 + - 0.108673 + - -0.24752 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.67925634826353 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.179919 + - -0.791829 + - 0.102435 + - - 0.002486 + - 0.044955 + - -0.361834 + - - -0.065112 + - 1.364492 + - 0.160577 + - - 1.328222 + - -0.533256 + - 0.089168 + - - -1.192882 + - -0.852613 + - 1.192587 + - - -2.125042 + - -0.35393 + - -0.229005 + - - -1.122776 + - -1.803889 + - -0.302983 + - - -0.005713 + - 0.088761 + - -1.460029 + - - -0.909174 + - 1.747591 + - -0.082663 + - - 1.467564 + - -1.536067 + - -0.317468 + - - 1.361207 + - -0.590515 + - 1.179046 + - - 2.151716 + - 0.096975 + - -0.246855 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.325257446218764 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.182756 + - -0.793771 + - 0.10209 + - - 0.003072 + - 0.040064 + - -0.364217 + - - -0.06377 + - 1.370418 + - 0.161747 + - - 1.331948 + - -0.534195 + - 0.089288 + - - -1.195798 + - -0.855234 + - 1.19213 + - - -2.126868 + - -0.352413 + - -0.228192 + - - -1.13095 + - -1.806483 + - -0.303375 + - - -0.005598 + - 0.087041 + - -1.462162 + - - -0.91312 + - 1.754257 + - -0.081029 + - - 1.475414 + - -1.5372 + - -0.315702 + - - 1.365058 + - -0.589945 + - 1.179193 + - - 2.153944 + - 0.098137 + - -0.246797 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -67.78083058963689 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.187881 + - -0.809491 + - 0.09869 + - - -0.002573 + - 0.032416 + - -0.382717 + - - -0.062369 + - 1.361424 + - 0.188263 + - - 1.331218 + - -0.540932 + - 0.084202 + - - -1.189491 + - -0.837542 + - 1.18147 + - - -2.129228 + - -0.383235 + - -0.235311 + - - -1.121228 + - -1.821445 + - -0.282573 + - - -0.013833 + - 0.08972 + - -1.466665 + - - -0.879213 + - 1.806989 + - -0.073588 + - - 1.483756 + - -1.53716 + - -0.313541 + - - 1.342304 + - -0.581225 + - 1.166213 + - - 2.139114 + - 0.101157 + - -0.241469 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -67.09750221285788 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.18941 + - -0.797442 + - 0.102816 + - - 0.00144 + - 0.040362 + - -0.362147 + - - -0.063579 + - 1.36667 + - 0.175653 + - - 1.336918 + - -0.534333 + - 0.087753 + - - -1.206789 + - -0.853553 + - 1.194703 + - - -2.13374 + - -0.353663 + - -0.23005 + - - -1.141797 + - -1.813674 + - -0.299566 + - - -0.008157 + - 0.091356 + - -1.461931 + - - -0.900588 + - 1.755657 + - -0.095937 + - - 1.489125 + - -1.536563 + - -0.320857 + - - 1.372568 + - -0.591537 + - 1.17917 + - - 2.154586 + - 0.107395 + - -0.246634 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.06507101989416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.188096 + - -0.793097 + - 0.103564 + - - 0.002064 + - 0.045987 + - -0.364324 + - - -0.060437 + - 1.369983 + - 0.162245 + - - 1.336745 + - -0.533204 + - 0.089155 + - - -1.204429 + - -0.853406 + - 1.19665 + - - -2.135089 + - -0.35089 + - -0.228209 + - - -1.138705 + - -1.80934 + - -0.301342 + - - -0.006492 + - 0.083887 + - -1.467153 + - - -0.910917 + - 1.746608 + - -0.084694 + - - 1.485445 + - -1.535459 + - -0.323306 + - - 1.370694 + - -0.596422 + - 1.181637 + - - 2.159794 + - 0.106029 + - -0.24125 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.51504936564641 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.188096 + - -0.793097 + - 0.103564 + - - 0.002064 + - 0.045987 + - -0.364324 + - - -0.060437 + - 1.369983 + - 0.162245 + - - 1.336745 + - -0.533204 + - 0.089155 + - - -1.204429 + - -0.853406 + - 1.19665 + - - -2.135089 + - -0.35089 + - -0.228209 + - - -1.138705 + - -1.80934 + - -0.301342 + - - -0.006492 + - 0.083887 + - -1.467153 + - - -0.910917 + - 1.746608 + - -0.084694 + - - 1.485445 + - -1.535459 + - -0.323306 + - - 1.370694 + - -0.596422 + - 1.181637 + - - 2.159794 + - 0.106029 + - -0.24125 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.22346127453926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.189412 + - -0.797438 + - 0.102817 + - - 0.001445 + - 0.040349 + - -0.362155 + - - -0.063582 + - 1.366672 + - 0.17561 + - - 1.33692 + - -0.534324 + - 0.087772 + - - -1.206751 + - -0.853621 + - 1.194701 + - - -2.133737 + - -0.353601 + - -0.229982 + - - -1.141867 + - -1.813646 + - -0.299635 + - - -0.008143 + - 0.091313 + - -1.461941 + - - -0.900606 + - 1.755635 + - -0.095964 + - - 1.489163 + - -1.536557 + - -0.320824 + - - 1.372563 + - -0.59152 + - 1.179189 + - - 2.154582 + - 0.107413 + - -0.246614 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.107707708324746 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1800003574 + - -0.7911649889 + - 0.1028964522 + - - 0.002041642 + - 0.0406272389 + - -0.3661953975 + - - -0.0629946129 + - 1.3642648686 + - 0.1632786771 + - - 1.3257349774 + - -0.5357836304 + - 0.0896092667 + - - -1.1860912637 + - -0.8488143031 + - 1.1928524912 + - - -2.1245851716 + - -0.3498858 + - -0.2236344297 + - - -1.1284329255 + - -1.8037616147 + - -0.3007906866 + - - -0.0062943205 + - 0.0883021847 + - -1.4635275283 + - - -0.906304971 + - 1.7505399205 + - -0.0913540536 + - - 1.4695786824 + - -1.5380065253 + - -0.315661764 + - - 1.3508823777 + - -0.591431481 + - 1.1793651096 + - - 2.1485469226 + - 0.0968669527 + - -0.241340484 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -64.62670192190275 + value: -64.19703446394897 class: ThermoData xyz_dict: coords: @@ -87,6 +1049,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.25341411642157 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.179919 + - -0.791829 + - 0.102435 + - - 0.002486 + - 0.044955 + - -0.361834 + - - -0.065112 + - 1.364492 + - 0.160577 + - - 1.328222 + - -0.533256 + - 0.089168 + - - -1.192882 + - -0.852613 + - 1.192587 + - - -2.125042 + - -0.35393 + - -0.229005 + - - -1.122776 + - -1.803889 + - -0.302983 + - - -0.005713 + - 0.088761 + - -1.460029 + - - -0.909174 + - 1.747591 + - -0.082663 + - - 1.467564 + - -1.536067 + - -0.317468 + - - 1.361207 + - -0.590515 + - 1.179046 + - - 2.151716 + - 0.096975 + - -0.246855 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Propynyl.yml b/input/reference_sets/main/2-Propynyl.yml index 3ede744b89..fba5770344 100644 --- a/input/reference_sets/main/2-Propynyl.yml +++ b/input/reference_sets/main/2-Propynyl.yml @@ -8,13 +8,541 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 86.29778995841916 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.253817191 + - -4.9532e-06 + - -3.73521e-05 + - - -0.1156175547 + - 2.95326e-05 + - -8.74248e-05 + - - -1.3324832515 + - 6.15559e-05 + - -0.0001342557 + - - 1.8028762972 + - 0.9298563913 + - -2.07304e-05 + - - 1.8028305968 + - -0.9298933411 + - -2.08201e-05 + - - -2.3952063751 + - 9.09833e-05 + - -0.0001810534 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 85.86335050596509 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.253817191 + - -4.9532e-06 + - -3.73521e-05 + - - -0.1156175547 + - 2.95326e-05 + - -8.74248e-05 + - - -1.3324832515 + - 6.15559e-05 + - -0.0001342557 + - - 1.8028762972 + - 0.9298563913 + - -2.07304e-05 + - - 1.8028305968 + - -0.9298933411 + - -2.08201e-05 + - - -2.3952063751 + - 9.09833e-05 + - -0.0001810534 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.67539446710974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.253817191 + - -4.9532e-06 + - -3.73521e-05 + - - -0.1156175547 + - 2.95326e-05 + - -8.74248e-05 + - - -1.3324832515 + - 6.15559e-05 + - -0.0001342557 + - - 1.8028762972 + - 0.9298563913 + - -2.07304e-05 + - - 1.8028305968 + - -0.9298933411 + - -2.08201e-05 + - - -2.3952063751 + - 9.09833e-05 + - -0.0001810534 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.70659967191136 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.253817191 + - -4.9532e-06 + - -3.73521e-05 + - - -0.1156175547 + - 2.95326e-05 + - -8.74248e-05 + - - -1.3324832515 + - 6.15559e-05 + - -0.0001342557 + - - 1.8028762972 + - 0.9298563913 + - -2.07304e-05 + - - 1.8028305968 + - -0.9298933411 + - -2.08201e-05 + - - -2.3952063751 + - 9.09833e-05 + - -0.0001810534 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 91.44022940724393 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.259221 + - -5.0e-06 + - -3.9e-05 + - - -0.11477 + - 3.0e-05 + - -9.1e-05 + - - -1.343877 + - 6.2e-05 + - -0.000138 + - - 1.816754 + - 0.939442 + - -1.8e-05 + - - 1.816706 + - -0.93948 + - -1.8e-05 + - - -2.417817 + - 9.0e-05 + - -0.000178 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 91.67167695252715 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.251864 + - -5.0e-06 + - -4.0e-05 + - - -0.114347 + - 3.1e-05 + - -9.1e-05 + - - -1.331561 + - 6.2e-05 + - -0.000137 + - - 1.802591 + - 0.930496 + - -1.9e-05 + - - 1.802543 + - -0.930534 + - -1.9e-05 + - - -2.394873 + - 9.0e-05 + - -0.000177 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 89.06977206938481 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.250457 + - -4.0e-06 + - -4.0e-05 + - - -0.113601 + - 3.4e-05 + - -9.1e-05 + - - -1.334207 + - 6.8e-05 + - -0.000137 + - - 1.80487 + - 0.928645 + - -1.7e-05 + - - 1.804818 + - -0.928686 + - -1.8e-05 + - - -2.396122 + - 8.3e-05 + - -0.000177 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.35670086445332 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.256695 + - -5.0e-06 + - -3.9e-05 + - - -0.118181 + - 3.1e-05 + - -9.1e-05 + - - -1.339627 + - 6.2e-05 + - -0.000137 + - - 1.804488 + - 0.922514 + - -1.8e-05 + - - 1.804441 + - -0.922551 + - -1.9e-05 + - - -2.3916 + - 8.9e-05 + - -0.000177 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 78.50706230253718 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.252155 + - -5.0e-06 + - -3.9e-05 + - - -0.114999 + - 3.1e-05 + - -9.1e-05 + - - -1.337081 + - 6.2e-05 + - -0.000137 + - - 1.807717 + - 0.929792 + - -1.8e-05 + - - 1.807669 + - -0.92983 + - -1.8e-05 + - - -2.399243 + - 9.0e-05 + - -0.000177 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 82.75871093918984 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.249589 + - -4.0e-06 + - -3.9e-05 + - - -0.114595 + - 3.1e-05 + - -9.1e-05 + - - -1.337318 + - 6.2e-05 + - -0.000137 + - - 1.808775 + - 0.928608 + - -1.8e-05 + - - 1.808728 + - -0.928646 + - -1.8e-05 + - - -2.398962 + - 9.0e-05 + - -0.000177 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 81.4601130264174 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.249589 + - -4.0e-06 + - -3.9e-05 + - - -0.114595 + - 3.1e-05 + - -9.1e-05 + - - -1.337318 + - 6.2e-05 + - -0.000137 + - - 1.808775 + - 0.928608 + - -1.8e-05 + - - 1.808728 + - -0.928646 + - -1.8e-05 + - - -2.398962 + - 9.0e-05 + - -0.000177 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 88.5090086626019 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2537559836 + - -5.0868e-06 + - -3.735e-05 + - - -0.1156779609 + - 2.91421e-05 + - -8.72e-05 + - - -1.3324616377 + - 6.16251e-05 + - -0.00013346 + - - 1.8028859499 + - 0.9297758703 + - -2.09008e-05 + - - 1.8028409665 + - -0.9298126611 + - -2.09928e-05 + - - -2.3951263977 + - 9.12792e-05 + - -0.0001817328 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 83.86752171537404 + value: 85.91141521195378 class: ThermoData xyz_dict: coords: @@ -52,6 +580,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 90.12290996080877 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.251864 + - -5.0e-06 + - -4.0e-05 + - - -0.114347 + - 3.1e-05 + - -9.1e-05 + - - -1.331561 + - 6.2e-05 + - -0.000137 + - - 1.802591 + - 0.930496 + - -1.9e-05 + - - 1.802543 + - -0.930534 + - -1.9e-05 + - - -2.394873 + - 9.0e-05 + - -0.000177 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Propynylidyne.yml b/input/reference_sets/main/2-Propynylidyne.yml index 1567e3a8b8..041747c5e9 100644 --- a/input/reference_sets/main/2-Propynylidyne.yml +++ b/input/reference_sets/main/2-Propynylidyne.yml @@ -6,13 +6,183 @@ adjacency_list: | 3 C u1 p1 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 172.44945639259248 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1447465854 + - -0.0010524717 + - 0.0 + - - -0.09083695 + - 0.0001698443 + - 0.0 + - - -1.4221981351 + - 0.0002010303 + - 0.0 + - - 2.2097309984 + - 0.0040895832 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + symbols: + - C + - C + - C + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 174.004799226747 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1447465854 + - -0.0010524717 + - 0.0 + - - -0.09083695 + - 0.0001698443 + - 0.0 + - - -1.4221981351 + - 0.0002010303 + - 0.0 + - - 2.2097309984 + - 0.0040895832 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + symbols: + - C + - C + - C + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 172.7230061467189 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1447465854 + - -0.0010524717 + - 0.0 + - - -0.09083695 + - 0.0001698443 + - 0.0 + - - -1.4221981351 + - 0.0002010303 + - 0.0 + - - 2.2097309984 + - 0.0040895832 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + symbols: + - C + - C + - C + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 172.85599517208558 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1447465854 + - -0.0010524717 + - 0.0 + - - -0.09083695 + - 0.0001698443 + - 0.0 + - - -1.4221981351 + - 0.0002010303 + - 0.0 + - - 2.2097309984 + - 0.0040895832 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + symbols: + - C + - C + - C + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 177.79748241221455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1447577584 + - 0.0008569892 + - 0.0 + - - -0.0907506748 + - -9.4728e-05 + - 0.0 + - - -1.4222864812 + - -0.0001912764 + - 0.0 + - - 2.2096763853 + - -0.0034259086 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + symbols: + - C + - C + - C + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 171.46007481225226 + value: 181.91330688799385 class: ThermoData xyz_dict: coords: @@ -69,5 +239,5 @@ reference_data: units: kJ/mol value: 722.29 class: ThermoData -smiles: '[C]C#C' +smiles: C#C[CH2] symmetry_number: 1.0 diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index 46b8b7499f..486f765ee9 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -19,13 +19,1365 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.56950715652732 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.8037669211 + - -1.5176975877 + - 0.2245786874 + - - -0.794839241 + - -0.0054230105 + - 0.0109333768 + - - -0.8687830345 + - 0.7100482417 + - 1.3584915527 + - - -2.0019100301 + - 0.3918992922 + - -0.8429760706 + - - 0.4602709301 + - 0.4246691491 + - -0.7622417099 + - - 2.0683448379 + - 0.0798647591 + - 0.0122764108 + - - -1.7380507955 + - -1.8282450825 + - 0.6964819934 + - - 0.0160924792 + - -1.8297390937 + - 0.8730870412 + - - -0.7151027091 + - -2.0502175687 + - -0.7262008338 + - - -0.8906296848 + - 1.7945095436 + - 1.2234567884 + - - -1.7756103915 + - 0.4196334478 + - 1.8929357896 + - - -0.0102744512 + - 0.4620970345 + - 1.9834171242 + - - -2.0162263872 + - 1.4690115064 + - -1.0257116595 + - - -2.9325964678 + - 0.1240426101 + - -0.3389665311 + - - -1.9844315761 + - -0.1162599299 + - -1.8099573856 + - - 0.4498487091 + - 1.5087286386 + - -0.8955593419 + - - 0.4559597231 + - -0.0181046221 + - -1.7591782915 + - - 2.1016739253 + - -1.2342691387 + - -0.2429422852 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.79681991237872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.8037669211 + - -1.5176975877 + - 0.2245786874 + - - -0.794839241 + - -0.0054230105 + - 0.0109333768 + - - -0.8687830345 + - 0.7100482417 + - 1.3584915527 + - - -2.0019100301 + - 0.3918992922 + - -0.8429760706 + - - 0.4602709301 + - 0.4246691491 + - -0.7622417099 + - - 2.0683448379 + - 0.0798647591 + - 0.0122764108 + - - -1.7380507955 + - -1.8282450825 + - 0.6964819934 + - - 0.0160924792 + - -1.8297390937 + - 0.8730870412 + - - -0.7151027091 + - -2.0502175687 + - -0.7262008338 + - - -0.8906296848 + - 1.7945095436 + - 1.2234567884 + - - -1.7756103915 + - 0.4196334478 + - 1.8929357896 + - - -0.0102744512 + - 0.4620970345 + - 1.9834171242 + - - -2.0162263872 + - 1.4690115064 + - -1.0257116595 + - - -2.9325964678 + - 0.1240426101 + - -0.3389665311 + - - -1.9844315761 + - -0.1162599299 + - -1.8099573856 + - - 0.4498487091 + - 1.5087286386 + - -0.8955593419 + - - 0.4559597231 + - -0.0181046221 + - -1.7591782915 + - - 2.1016739253 + - -1.2342691387 + - -0.2429422852 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.111561769229997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.8037669211 + - -1.5176975877 + - 0.2245786874 + - - -0.794839241 + - -0.0054230105 + - 0.0109333768 + - - -0.8687830345 + - 0.7100482417 + - 1.3584915527 + - - -2.0019100301 + - 0.3918992922 + - -0.8429760706 + - - 0.4602709301 + - 0.4246691491 + - -0.7622417099 + - - 2.0683448379 + - 0.0798647591 + - 0.0122764108 + - - -1.7380507955 + - -1.8282450825 + - 0.6964819934 + - - 0.0160924792 + - -1.8297390937 + - 0.8730870412 + - - -0.7151027091 + - -2.0502175687 + - -0.7262008338 + - - -0.8906296848 + - 1.7945095436 + - 1.2234567884 + - - -1.7756103915 + - 0.4196334478 + - 1.8929357896 + - - -0.0102744512 + - 0.4620970345 + - 1.9834171242 + - - -2.0162263872 + - 1.4690115064 + - -1.0257116595 + - - -2.9325964678 + - 0.1240426101 + - -0.3389665311 + - - -1.9844315761 + - -0.1162599299 + - -1.8099573856 + - - 0.4498487091 + - 1.5087286386 + - -0.8955593419 + - - 0.4559597231 + - -0.0181046221 + - -1.7591782915 + - - 2.1016739253 + - -1.2342691387 + - -0.2429422852 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.70320799685234 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.8037669211 + - -1.5176975877 + - 0.2245786874 + - - -0.794839241 + - -0.0054230105 + - 0.0109333768 + - - -0.8687830345 + - 0.7100482417 + - 1.3584915527 + - - -2.0019100301 + - 0.3918992922 + - -0.8429760706 + - - 0.4602709301 + - 0.4246691491 + - -0.7622417099 + - - 2.0683448379 + - 0.0798647591 + - 0.0122764108 + - - -1.7380507955 + - -1.8282450825 + - 0.6964819934 + - - 0.0160924792 + - -1.8297390937 + - 0.8730870412 + - - -0.7151027091 + - -2.0502175687 + - -0.7262008338 + - - -0.8906296848 + - 1.7945095436 + - 1.2234567884 + - - -1.7756103915 + - 0.4196334478 + - 1.8929357896 + - - -0.0102744512 + - 0.4620970345 + - 1.9834171242 + - - -2.0162263872 + - 1.4690115064 + - -1.0257116595 + - - -2.9325964678 + - 0.1240426101 + - -0.3389665311 + - - -1.9844315761 + - -0.1162599299 + - -1.8099573856 + - - 0.4498487091 + - 1.5087286386 + - -0.8955593419 + - - 0.4559597231 + - -0.0181046221 + - -1.7591782915 + - - 2.1016739253 + - -1.2342691387 + - -0.2429422852 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.263880352676626 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.808226 + - -1.523358 + - 0.226227 + - - -0.797916 + - -0.00548 + - 0.011099 + - - -0.871953 + - 0.71265 + - 1.363238 + - - -2.006809 + - 0.394056 + - -0.848515 + - - 0.467197 + - 0.425283 + - -0.760725 + - - 2.083814 + - 0.080309 + - 0.013766 + - - -1.745254 + - -1.839949 + - 0.710002 + - - 0.023835 + - -1.839661 + - 0.873434 + - - -0.725823 + - -2.06366 + - -0.731271 + - - -0.904379 + - 1.806026 + - 1.229589 + - - -1.778464 + - 0.413781 + - 1.912345 + - - 0.002535 + - 0.472833 + - 1.98603 + - - -2.022361 + - 1.479632 + - -1.035781 + - - -2.948573 + - 0.127662 + - -0.343874 + - - -1.99231 + - -0.11764 + - -1.824185 + - - 0.459995 + - 1.518695 + - -0.894787 + - - 0.464194 + - -0.014708 + - -1.770043 + - - 2.120466 + - -1.241923 + - -0.244623 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.995979567055418 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.806117 + - -1.519654 + - 0.225496 + - - -0.794398 + - -0.005876 + - 0.012178 + - - -0.870428 + - 0.710202 + - 1.360417 + - - -2.002046 + - 0.392356 + - -0.843569 + - - 0.463161 + - 0.425079 + - -0.76271 + - - 2.079232 + - 0.083071 + - -0.004044 + - - -1.743168 + - -1.831334 + - 0.691485 + - - 0.009413 + - -1.834228 + - 0.878896 + - - -0.711334 + - -2.052791 + - -0.72448 + - - -0.896558 + - 1.794678 + - 1.226644 + - - -1.775194 + - 0.416865 + - 1.897131 + - - -0.009575 + - 0.466259 + - 1.984327 + - - -2.015821 + - 1.469083 + - -1.029316 + - - -2.933622 + - 0.128033 + - 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H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.37447008869346 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.812793 + - -1.53026 + - 0.225241 + - - -0.797049 + - -0.00756 + - 0.012336 + - - -0.871494 + - 0.713275 + - 1.368091 + - - -2.01086 + - 0.396634 + - -0.849273 + - - 0.465406 + - 0.425228 + - -0.769366 + - - 2.105577 + - 0.096274 + - -0.004626 + - - -1.744438 + - -1.840772 + - 0.709576 + - - 0.015098 + - -1.853004 + - 0.86335 + - - -0.739658 + - -2.066952 + - -0.727949 + - - -0.895464 + - 1.801016 + - 1.236109 + - - -1.779066 + - 0.423685 + - 1.908187 + - - -0.009513 + - 0.468728 + - 1.994498 + - - -2.028559 + - 1.476997 + - -1.030679 + - - -2.946669 + - 0.127946 + - -0.34809 + - - -1.99687 + - -0.107435 + - -1.822034 + - - 0.459827 + - 1.511541 + - -0.904351 + - - 0.466186 + - -0.019746 + - -1.768254 + - - 2.140307 + - -1.231048 + - -0.220841 + isotopes: + - 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-0.7667133666 + - - 2.0674584505 + - 0.0800581131 + - 0.011666266 + - - -1.7345138158 + - -1.8225632421 + - 0.7172829138 + - - 0.018677219 + - -1.8138979288 + - 0.9024580387 + - - -0.7034819222 + - -2.0601560906 + - -0.6968518282 + - - -0.9004626106 + - 1.8109568175 + - 1.1985287681 + - - -1.7746998732 + - 0.4398854901 + - 1.8892467719 + - - -0.0094966392 + - 0.4950996259 + - 1.9747771104 + - - -2.0185181008 + - 1.4506042346 + - -1.0497006147 + - - -2.9332325209 + - 0.1162029934 + - -0.3409325791 + - - -1.9850438649 + - -0.1471389377 + - -1.8077085169 + - - 0.4496069787 + - 1.5002183227 + - -0.9109508871 + - - 0.4558069593 + - -0.0345949474 + - -1.759578738 + - - 2.1023712083 + - -1.2349466886 + - -0.2385350509 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.83295049502483 + value: -31.080711887574598 class: ThermoData xyz_dict: coords: @@ -123,6 +1475,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.012402388847843 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.806117 + - -1.519654 + - 0.225496 + - - -0.794398 + - -0.005876 + - 0.012178 + - - -0.870428 + - 0.710202 + - 1.360417 + - - -2.002046 + - 0.392356 + - -0.843569 + - - 0.463161 + - 0.425079 + - -0.76271 + - - 2.079232 + - 0.083071 + - -0.004044 + - - -1.743168 + - -1.831334 + - 0.691485 + - - 0.009413 + - -1.834228 + - 0.878896 + - - -0.711334 + - -2.052791 + - -0.72448 + - - -0.896558 + - 1.794678 + - 1.226644 + - - -1.775194 + - 0.416865 + - 1.897131 + - - -0.009575 + - 0.466259 + - 1.984327 + - - -2.015821 + - 1.469083 + - -1.029316 + - - -2.933622 + - 0.128033 + - -0.338815 + - - -1.988002 + - -0.117448 + - -1.810021 + - - 0.45377 + - 1.509471 + - -0.893348 + - - 0.45581 + - -0.014466 + - -1.761311 + - - 2.104844 + - -1.234751 + - -0.237032 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index d0855d4242..91526899d2 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -13,13 +13,901 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -78.72152326937251 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8877590555 + - -0.55594052 + - 0.0003534396 + - - 0.6916983235 + - 0.3459358288 + - -0.0002410681 + - - 0.7445629762 + - 1.5503361426 + - -0.0004085203 + - - -0.691716373 + - -0.3459845781 + - -0.0002404806 + - - -0.744632296 + - -1.5503804776 + - -0.0004083902 + - - -1.8877020725 + - 0.5559937555 + - 0.0003533599 + - - 1.8550089119 + - -1.2130968872 + - -0.869513464 + - - 2.7943282167 + - 0.0423757316 + - -0.0035359883 + - - 1.8586302572 + - -1.2061531495 + - 0.8756420016 + - - -2.7943701821 + - -0.0421688111 + - -0.0035540801 + - - -1.8584595529 + - 1.2062032633 + - 0.87564082 + - - -1.8548166931 + - 1.213167615 + - -0.8694955097 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -73.37035535173624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8877590555 + - -0.55594052 + - 0.0003534396 + - - 0.6916983235 + - 0.3459358288 + - -0.0002410681 + - - 0.7445629762 + - 1.5503361426 + - -0.0004085203 + - - -0.691716373 + - -0.3459845781 + - -0.0002404806 + - - -0.744632296 + - -1.5503804776 + - -0.0004083902 + - - -1.8877020725 + - 0.5559937555 + - 0.0003533599 + - - 1.8550089119 + - -1.2130968872 + - -0.869513464 + - - 2.7943282167 + - 0.0423757316 + - -0.0035359883 + - - 1.8586302572 + - -1.2061531495 + - 0.8756420016 + - - -2.7943701821 + - -0.0421688111 + - -0.0035540801 + - - -1.8584595529 + - 1.2062032633 + - 0.87564082 + - - -1.8548166931 + - 1.213167615 + - -0.8694955097 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -76.66166350604729 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8877590555 + - -0.55594052 + - 0.0003534396 + - - 0.6916983235 + - 0.3459358288 + - -0.0002410681 + - - 0.7445629762 + - 1.5503361426 + - -0.0004085203 + - - -0.691716373 + - -0.3459845781 + - -0.0002404806 + - - -0.744632296 + - -1.5503804776 + - -0.0004083902 + - - -1.8877020725 + - 0.5559937555 + - 0.0003533599 + - - 1.8550089119 + - -1.2130968872 + - -0.869513464 + - - 2.7943282167 + - 0.0423757316 + - -0.0035359883 + - - 1.8586302572 + - -1.2061531495 + - 0.8756420016 + - - -2.7943701821 + - -0.0421688111 + - -0.0035540801 + - - -1.8584595529 + - 1.2062032633 + - 0.87564082 + - - -1.8548166931 + - 1.213167615 + - -0.8694955097 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -76.46227769801791 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8877590555 + - -0.55594052 + - 0.0003534396 + - - 0.6916983235 + - 0.3459358288 + - -0.0002410681 + - - 0.7445629762 + - 1.5503361426 + - -0.0004085203 + - - -0.691716373 + - -0.3459845781 + - -0.0002404806 + - - -0.744632296 + - -1.5503804776 + - -0.0004083902 + - - -1.8877020725 + - 0.5559937555 + - 0.0003533599 + - - 1.8550089119 + - -1.2130968872 + - -0.869513464 + - - 2.7943282167 + - 0.0423757316 + - -0.0035359883 + - - 1.8586302572 + - -1.2061531495 + - 0.8756420016 + - - -2.7943701821 + - -0.0421688111 + - -0.0035540801 + - - -1.8584595529 + - 1.2062032633 + - 0.87564082 + - - -1.8548166931 + - 1.213167615 + - -0.8694955097 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.86943729107192 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.889213 + - -0.555615 + - 0.000388 + - - 0.691334 + - 0.350132 + - 0.000359 + - - 0.744687 + - 1.554764 + - 0.000346 + - - -0.691286 + - -0.350084 + - 0.000355 + - - -0.744639 + - -1.554716 + - 0.000335 + - - -1.889164 + - 0.555663 + - 0.000386 + - - 1.860389 + - -1.215416 + - -0.879461 + - - 2.806759 + - 0.044149 + - 0.000296 + - - 1.860465 + - -1.215234 + - 0.880378 + - - -2.806711 + - -0.044101 + - 0.000285 + - - -1.86042 + - 1.215274 + - 0.880382 + - - -1.860337 + - 1.215471 + - -0.879457 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.46771675825512 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.891194 + - -0.555885 + - 0.000384 + - - 0.692979 + - 0.346939 + - 0.000385 + - - 0.750524 + - 1.553439 + - 0.000389 + - - -0.69293 + - -0.346891 + - 0.00038 + - - -0.750476 + - -1.553391 + - 0.000376 + - - -1.891145 + - 0.555933 + - 0.000382 + - - 1.863476 + - -1.211724 + - -0.872063 + - - 2.79961 + - 0.040998 + - 0.000388 + - - 1.863473 + - -1.211731 + - 0.872825 + - - -2.799562 + - -0.04095 + - 0.000379 + - - -1.863427 + - 1.211773 + - 0.872827 + - - -1.863425 + - 1.211778 + - -0.87206 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.81821244772156 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.871807 + - -0.559873 + - 0.000383 + - - 0.677465 + - 0.34999 + - 0.000386 + - - 0.718197 + - 1.558789 + - 0.000391 + - - -0.677416 + - -0.349942 + - 0.000381 + - - -0.718148 + - -1.558741 + - 0.000378 + - - -1.871758 + - 0.559921 + - 0.000381 + - - 1.847969 + - -1.202802 + - -0.871353 + - - 2.778368 + - 0.02676 + - 0.000389 + - - 1.847965 + - -1.202813 + - 0.872111 + - - -2.77832 + - -0.026712 + - 0.00038 + - - -1.847919 + - 1.202855 + - 0.872114 + - - -1.847918 + - 1.202856 + - -0.87135 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.96000346501313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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1.558356 + - 0.000382 + - - -0.691222 + - -0.350522 + - 0.000378 + - - -0.746952 + - -1.558308 + - 0.000369 + - - -1.895102 + - 0.557794 + - 0.000383 + - - 1.86791 + - -1.215844 + - -0.873931 + - - 2.807447 + - 0.038847 + - 0.000392 + - - 1.867902 + - -1.215849 + - 0.874698 + - - -2.807398 + - -0.038799 + - 0.000383 + - - -1.867856 + - 1.215891 + - 0.8747 + - - -1.867859 + - 1.215898 + - -0.873928 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -79.51347576239395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.89515 + - -0.557746 + - 0.000385 + - - 0.691271 + - 0.35057 + - 0.000382 + - - 0.747 + - 1.558356 + - 0.000382 + - - -0.691222 + - -0.350522 + - 0.000378 + - - -0.746952 + - -1.558308 + - 0.000369 + - - -1.895102 + - 0.557794 + - 0.000383 + - - 1.86791 + - -1.215844 + - -0.873931 + - - 2.807447 + - 0.038847 + - 0.000392 + - - 1.867902 + - -1.215849 + - 0.874698 + - - -2.807398 + - -0.038799 + - 0.000383 + - - -1.867856 + - 1.215891 + - 0.8747 + - - -1.867859 + - 1.215898 + - -0.873928 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.14474902389357 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.896956 + - -0.559107 + - 0.000384 + - - 0.694753 + - 0.348259 + - 0.000388 + - - 0.75301 + - 1.55608 + - 0.000391 + - - -0.694705 + - -0.348212 + - 0.000381 + - - -0.752962 + - -1.556033 + - 0.000377 + - - -1.896908 + - 0.559155 + - 0.000382 + - - 1.872125 + - -1.215476 + - -0.873653 + - - 2.805897 + - 0.040203 + - 0.000395 + - - 1.872116 + - -1.215497 + - 0.874405 + - - -2.805849 + - -0.040154 + - 0.000387 + - - -1.872069 + - 1.215539 + - 0.874408 + - - -1.872075 + - 1.21553 + - -0.873651 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -74.73983847218108 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8875933178 + - -0.5560472398 + - -0.0004006306 + - - 0.6913353783 + - 0.3462040225 + - -4.5425e-06 + - - 0.744650563 + - 1.5502918427 + - 0.000448192 + - - -0.6913148415 + - -0.3461486294 + - -4.4479e-06 + - - -0.7445717878 + - -1.5502414294 + - 0.0004480386 + - - -1.8876578791 + - 0.5559867662 + - -0.0003992139 + - - 1.8564042415 + - -1.2104596942 + - -0.872334282 + - - 2.7939381731 + - 0.0426819009 + - -0.0018835476 + - - 1.8582239623 + - -1.2085360322 + - 0.8730638797 + - - -2.793890065 + - -0.0429172168 + - -0.0018196528 + - - -1.8583974823 + - 1.2085152305 + - 0.873038433 + - - -1.8566448843 + - 1.2103429883 + - -0.8723816657 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -80.0316445465358 + value: -70.76800892906914 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index 9cae949664..347ee5edd5 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -12,13 +12,910 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.071342431828647 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0568205109 + - -1.2528095818 + - 0.2171993457 + - - -1.3718196544 + - -0.5784634133 + - -0.1803266935 + - - -1.1710485413 + - 0.8956831736 + - 0.0597570361 + - - 0.10011828 + - 1.2746939704 + - 0.0850023375 + - - 1.2643386671 + - -0.0330477608 + - -0.0920664683 + - - 0.1488108319 + - -2.1585562593 + - -0.3479729203 + - - -0.0517266369 + - -1.4891833523 + - 1.2817544923 + - - -2.205874755 + - -0.9906148669 + - 0.3889685126 + - - -1.5880643269 + - -0.7464735525 + - -1.2419085134 + - - -1.9970811672 + - 1.5902807382 + - 0.1280112584 + - - 0.4619399398 + - 2.2886865724 + - 0.1744185082 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.5213222670748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0568205109 + - -1.2528095818 + - 0.2171993457 + - - -1.3718196544 + - -0.5784634133 + - -0.1803266935 + - - -1.1710485413 + - 0.8956831736 + - 0.0597570361 + - - 0.10011828 + - 1.2746939704 + - 0.0850023375 + - - 1.2643386671 + - -0.0330477608 + - -0.0920664683 + - - 0.1488108319 + - -2.1585562593 + - -0.3479729203 + - - -0.0517266369 + - -1.4891833523 + - 1.2817544923 + - - -2.205874755 + - -0.9906148669 + - 0.3889685126 + - - -1.5880643269 + - -0.7464735525 + - -1.2419085134 + - - -1.9970811672 + - 1.5902807382 + - 0.1280112584 + - - 0.4619399398 + - 2.2886865724 + - 0.1744185082 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.780120600946233 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0568205109 + - -1.2528095818 + - 0.2171993457 + - - -1.3718196544 + - -0.5784634133 + - -0.1803266935 + - - -1.1710485413 + - 0.8956831736 + - 0.0597570361 + - - 0.10011828 + - 1.2746939704 + - 0.0850023375 + - - 1.2643386671 + - -0.0330477608 + - -0.0920664683 + - - 0.1488108319 + - -2.1585562593 + - -0.3479729203 + - - -0.0517266369 + - -1.4891833523 + - 1.2817544923 + - - -2.205874755 + - -0.9906148669 + - 0.3889685126 + - - -1.5880643269 + - -0.7464735525 + - -1.2419085134 + - - -1.9970811672 + - 1.5902807382 + - 0.1280112584 + - - 0.4619399398 + - 2.2886865724 + - 0.1744185082 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.570552644231395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.053051 + - -1.259988 + - 0.213404 + - - -1.3746 + - -0.577094 + - -0.168538 + - - -1.172948 + - 0.902528 + - 0.046202 + - - 0.106344 + - 1.285188 + - 0.085515 + - - 1.283086 + - -0.023987 + - -0.040228 + - - 0.161597 + - -2.153103 + - -0.387767 + - - -0.04987 + - -1.545474 + - 1.276411 + - - -2.208222 + - -0.983935 + - 0.424423 + - - -1.62036 + - -0.761678 + - -1.230864 + - - -2.006641 + - 1.605806 + - 0.089425 + - - 0.467435 + - 2.311933 + - 0.164853 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.903713013180234 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.054581 + - -1.25561 + - 0.214206 + - - -1.372688 + - -0.576043 + - -0.171918 + - - -1.169143 + - 0.898281 + - 0.048466 + - - 0.101187 + - 1.277315 + - 0.086002 + - - 1.269186 + - -0.025542 + - -0.052686 + - - 0.155946 + - -2.144598 + - -0.37614 + - - -0.052345 + - -1.524752 + - 1.271082 + - - -2.19947 + - -0.979419 + - 0.415239 + - - -1.60951 + - -0.75639 + - -1.22713 + - - -1.996076 + - 1.593803 + - 0.096965 + - - 0.460266 + - 2.29315 + - 0.168751 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.06162456304986 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.056476 + - -1.261412 + - 0.214685 + - - -1.375311 + - -0.57581 + - -0.17092 + - - -1.17153 + - 0.900852 + - 0.049745 + - - 0.102444 + - 1.282014 + - 0.08601 + - - 1.279585 + - -0.021322 + - -0.048975 + - - 0.15708 + - -2.147279 + - -0.378524 + - - -0.051219 + - -1.531244 + - 1.271045 + - - -2.203031 + - -0.979819 + - 0.415426 + - - -1.612415 + - -0.758326 + - -1.226514 + - - -1.99938 + - 1.59533 + - 0.095173 + - - 0.463028 + - 2.297211 + - 0.165687 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.6869882203155763 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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- 0.469964 + - 2.306672 + - 0.166293 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.440207438673712 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.056323 + - -1.26623 + - 0.215696 + - - -1.377369 + - -0.577304 + - -0.172725 + - - -1.173137 + - 0.90345 + - 0.049402 + - - 0.101819 + - 1.288452 + - 0.085844 + - - 1.287767 + - -0.021632 + - -0.053504 + - - 0.157958 + - -2.154497 + - -0.376798 + - - -0.049384 + - -1.531088 + - 1.274757 + - - -2.207772 + - -0.981355 + - 0.413799 + - - -1.614542 + - -0.76016 + - -1.230184 + - - -2.003639 + - 1.597394 + - 0.09785 + - - 0.467392 + - 2.303165 + - 0.1687 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.329357537712816 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0566474623 + - -1.253051037 + - 0.2154807229 + - - -1.3724874295 + - -0.5781737499 + - -0.1791972056 + - - -1.171086747 + - 0.8960835397 + - 0.0599052022 + - - 0.1002321487 + - 1.2742939719 + - 0.0839643829 + - - 1.264655301 + - -0.0329268388 + - -0.0912598474 + - - 0.1481076234 + - -2.1570502837 + - -0.3529449991 + - - -0.0510927838 + - -1.493398471 + - 1.2791862041 + - - -2.2050286602 + - -0.9899815593 + - 0.3926573342 + - - -1.591608602 + - -0.746589637 + - -1.2400633775 + - - -1.9971899092 + - 1.5905926036 + - 0.1278824852 + - - 0.4622644563 + - 2.2883404208 + - 0.1725212975 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.440255299645536 + value: 20.72100711325948 class: ThermoData xyz_dict: coords: @@ -81,6 +978,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.50940997728409 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.054581 + - -1.25561 + - 0.214206 + - - -1.372688 + - -0.576043 + - -0.171918 + - - -1.169143 + - 0.898281 + - 0.048466 + - - 0.101187 + - 1.277315 + - 0.086002 + - - 1.269186 + - -0.025542 + - -0.052686 + - - 0.155946 + - -2.144598 + - -0.37614 + - - -0.052345 + - -1.524752 + - 1.271082 + - - -2.19947 + - -0.979419 + - 0.415239 + - - -1.60951 + - -0.75639 + - -1.22713 + - - -1.996076 + - 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C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.060717778387456 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.989474 + - -1.209221 + - 0.848879 + - - -0.707282 + - -0.321828 + - -0.373492 + - - -1.81743 + - 0.726199 + - -0.543628 + - - 0.707293 + - 0.321822 + - -0.373484 + - - 1.817444 + - -0.726208 + - -0.543583 + - - 0.989464 + - 1.209236 + - 0.848876 + - - -1.957635 + - -1.707104 + - 0.742289 + - - -0.233987 + - -1.988435 + - 0.976645 + - - -1.025985 + - -0.62211 + - 1.771393 + - - -0.740415 + - -0.969534 + - -1.260011 + - - -1.891247 + - 1.383056 + - 0.328353 + - - -2.79103 + - 0.243484 + - -0.669675 + - - -1.641043 + - 1.354639 + - -1.421936 + - - 0.740442 + - 0.969513 + - -1.260014 + - - 1.891243 + - -1.383052 + - 0.328409 + - - 2.791047 + - 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H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.83533342688884 + value: -41.26423318085775 class: ThermoData xyz_dict: coords: @@ -135,6 +1617,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.93619423483969 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.975389 + - -1.201263 + - 0.838469 + - - -0.702244 + - -0.319668 + - -0.37875 + - - -1.805226 + - 0.724993 + - -0.53428 + - - 0.702255 + - 0.319662 + - -0.378743 + - - 1.80524 + - -0.725001 + - -0.534236 + - - 0.975379 + - 1.201277 + - 0.838467 + - - -1.942067 + - -1.698661 + - 0.738032 + - - -0.218005 + - -1.976566 + - 0.962996 + - - -1.007131 + - -0.609771 + - 1.756446 + - - -0.739768 + - 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.68742504155494 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0047010314 + - -1.3418112046 + - 0.0001442265 + - - -1.2401763169 + - -1.32439e-05 + - -9.92132e-05 + - - -0.0047446278 + - 1.3418036641 + - 0.0001434279 + - - 1.3305490477 + - 0.6611614652 + - -8.48166e-05 + - - 1.3305737832 + - -0.6611299231 + - -8.73579e-05 + - - -0.1354855074 + - -1.9706510103 + - -0.881881141 + - - -0.1353250184 + - -1.9702467941 + - 0.8824883659 + - - -0.1353731305 + - 1.9702435515 + - 0.88248441 + - - -0.1355276443 + - 1.9706418077 + - -0.8818840662 + - - 2.2372070266 + - 1.2535766884 + - -0.0001546572 + - - 2.237262314 + - -1.2534963498 + - -0.0001583798 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.041237804358598 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0047010314 + - -1.3418112046 + - 0.0001442265 + - - -1.2401763169 + - -1.32439e-05 + - -9.92132e-05 + - - -0.0047446278 + - 1.3418036641 + - 0.0001434279 + - - 1.3305490477 + - 0.6611614652 + - -8.48166e-05 + - - 1.3305737832 + - -0.6611299231 + - -8.73579e-05 + - - -0.1354855074 + - -1.9706510103 + - -0.881881141 + - - -0.1353250184 + - -1.9702467941 + - 0.8824883659 + - - -0.1353731305 + - 1.9702435515 + - 0.88248441 + - - -0.1355276443 + - 1.9706418077 + - -0.8818840662 + - - 2.2372070266 + - 1.2535766884 + - -0.0001546572 + - - 2.237262314 + - -1.2534963498 + - -0.0001583798 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.875276013977473 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0047010314 + - -1.3418112046 + - 0.0001442265 + - - -1.2401763169 + - -1.32439e-05 + - -9.92132e-05 + - - -0.0047446278 + - 1.3418036641 + - 0.0001434279 + - - 1.3305490477 + - 0.6611614652 + - -8.48166e-05 + - - 1.3305737832 + - -0.6611299231 + - -8.73579e-05 + - - -0.1354855074 + - -1.9706510103 + - -0.881881141 + - - -0.1353250184 + - -1.9702467941 + - 0.8824883659 + - - -0.1353731305 + - 1.9702435515 + - 0.88248441 + - - -0.1355276443 + - 1.9706418077 + - -0.8818840662 + - - 2.2372070266 + - 1.2535766884 + - -0.0001546572 + - - 2.237262314 + - -1.2534963498 + - -0.0001583798 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.285000656772556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0047010314 + - -1.3418112046 + - 0.0001442265 + - - -1.2401763169 + - -1.32439e-05 + - -9.92132e-05 + - - -0.0047446278 + - 1.3418036641 + - 0.0001434279 + - - 1.3305490477 + - 0.6611614652 + - -8.48166e-05 + - - 1.3305737832 + - -0.6611299231 + - -8.73579e-05 + - - -0.1354855074 + - -1.9706510103 + - -0.881881141 + - - -0.1353250184 + - -1.9702467941 + - 0.8824883659 + - - -0.1353731305 + - 1.9702435515 + - 0.88248441 + - - -0.1355276443 + - 1.9706418077 + - -0.8818840662 + - - 2.2372070266 + - 1.2535766884 + - -0.0001546572 + - - 2.237262314 + - -1.2534963498 + - -0.0001583798 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.964377003367186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.006518 + - -1.344501 + - 0.000136 + - - -1.252449 + - -1.8e-05 + - 0.000267 + - - -0.006557 + - 1.344501 + - 0.000135 + - - 1.332323 + - 0.665839 + - -9.0e-06 + - - 1.332343 + - -0.6658 + - -9.0e-06 + - - -0.137679 + - -1.983592 + - -0.888346 + - - -0.137488 + - -1.983589 + - 0.888649 + - - -0.137546 + - 1.983586 + - 0.888648 + - - -0.137738 + - 1.983587 + - -0.888348 + - - 2.247766 + - 1.2634 + - -0.000108 + - - 2.247803 + - -1.263335 + - -0.000107 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.736512295564484 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.000586 + - -1.352123 + - 0.000136 + - - -1.25527 + - -1.8e-05 + - 0.000268 + - - -0.000626 + - 1.352123 + - 0.000135 + - - 1.334217 + - 0.664138 + - -9.0e-06 + - - 1.334236 + - -0.664099 + - -9.0e-06 + - - -0.137363 + - -1.98516 + - -0.883413 + - - -0.137172 + - -1.985157 + - 0.883716 + - - -0.13723 + - 1.985154 + - 0.883714 + - - -0.137421 + - 1.985155 + - -0.883415 + - - 2.240718 + - 1.261764 + - -0.000107 + - - 2.240755 + - -1.261698 + - -0.000106 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.613660855900523 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0048266398 + - -1.3413561168 + - 0.0001489163 + - - -1.2402810238 + - -1.25051e-05 + - -0.0001023614 + - - -0.0048677183 + - 1.3413491194 + - 0.0001481947 + - - 1.3305837395 + - 0.6610887578 + - -8.71862e-05 + - - 1.3306070643 + - -0.6610589635 + - -8.93792e-05 + - - -0.1348523768 + - -1.9706118698 + - -0.881883514 + - - -0.1346885735 + - -1.9702000721 + - 0.8825067551 + - - -0.1347339818 + - 1.9701963155 + - 0.882504 + - - -0.1348924662 + - 1.9706034944 + - -0.8818864017 + - - 2.2373166069 + - 1.2534594735 + - -0.0001615015 + - - 2.2373684986 + - -1.253384042 + - -0.0001648291 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.69841227201343 + value: 20.978902667557996 class: ThermoData xyz_dict: coords: @@ -81,6 +564,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.855479400577956 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.004047 + - -1.340756 + - 0.000136 + - - -1.240131 + - -1.8e-05 + - 0.000268 + - - -0.004086 + - 1.340756 + - 0.000135 + - - 1.329275 + - 0.660843 + - -9.0e-06 + - - 1.329295 + - -0.660804 + - -8.0e-06 + - - -0.134414 + - -1.97033 + - -0.882518 + - - -0.134223 + - -1.970329 + - 0.88282 + - - -0.134281 + - 1.970326 + - 0.882818 + - - -0.134471 + - 1.970325 + - -0.88252 + - - 2.235653 + - 1.254168 + - -0.000107 + - - 2.23569 + - -1.254102 + - -0.000105 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index beed203361..8d7aaa894b 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -18,13 +18,1201 @@ adjacency_list: | 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {7,S} calculated_data: + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.23743289581337 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4277244663 + - 1.1681458595 + - 0.1745413703 + - - 0.9746703922 + - 0.9922182538 + - -0.236153102 + - - 0.6094568786 + - -0.7699455117 + - -0.3909789185 + - - 0.7293765471 + - -1.34999496 + - 0.9744003048 + - - -1.1753181018 + - -0.6175067996 + - -0.737075903 + - - -1.9346399612 + - 0.0003702246 + - 0.3879982126 + - - -2.6902136551 + - 1.0815673582 + - 0.2645919592 + - - 2.6575959055 + - 2.2252213229 + - 0.3071369507 + - - 3.1053165375 + - 0.7645283055 + - -0.5790942747 + - - 2.6175101452 + - 0.6542659879 + - 1.116231811 + - - 0.7629802422 + - 1.4460634038 + - -1.2076509787 + - - 0.2904344971 + - 1.4038144462 + - 0.5064937976 + - - -1.4894903272 + - -1.649872559 + - -0.9055901717 + - - -1.283201037 + - -0.0641373841 + - -1.6723222269 + - - -1.8275410777 + - -0.4896600363 + - 1.3494770229 + - - -2.8065911571 + - 1.587921578 + - -0.6873693228 + - - -3.2266750063 + - 1.4921734238 + - 1.1097324281 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.40981538240933 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4277244663 + - 1.1681458595 + - 0.1745413703 + - - 0.9746703922 + - 0.9922182538 + - -0.236153102 + - - 0.6094568786 + - -0.7699455117 + - -0.3909789185 + - - 0.7293765471 + - -1.34999496 + - 0.9744003048 + - - -1.1753181018 + - -0.6175067996 + - -0.737075903 + - - -1.9346399612 + - 0.0003702246 + - 0.3879982126 + - - -2.6902136551 + - 1.0815673582 + - 0.2645919592 + - - 2.6575959055 + - 2.2252213229 + - 0.3071369507 + - - 3.1053165375 + - 0.7645283055 + - -0.5790942747 + - - 2.6175101452 + - 0.6542659879 + - 1.116231811 + - - 0.7629802422 + - 1.4460634038 + - -1.2076509787 + - - 0.2904344971 + - 1.4038144462 + - 0.5064937976 + - - -1.4894903272 + - -1.649872559 + - -0.9055901717 + - - -1.283201037 + - -0.0641373841 + - -1.6723222269 + - - -1.8275410777 + - -0.4896600363 + - 1.3494770229 + - - -2.8065911571 + - 1.587921578 + - -0.6873693228 + - - -3.2266750063 + - 1.4921734238 + - 1.1097324281 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.71627270321188 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.415475 + - 1.163675 + - 0.225121 + - - 1.018741 + - 0.997643 + - -0.348824 + - - 0.607949 + - -0.784647 + - -0.430787 + - - 0.7261 + - -1.309776 + - 0.971863 + - - -1.201605 + - -0.606041 + - -0.760253 + - - -1.915564 + - -0.001973 + - 0.401507 + - - -2.712264 + - 1.064835 + - 0.332463 + - - 2.651604 + - 2.229909 + - 0.352202 + - - 3.180426 + - 0.719596 + - -0.430038 + - - 2.474233 + - 0.672487 + - 1.206833 + - - 0.931383 + - 1.39122 + - -1.374562 + - - 0.260877 + - 1.481946 + - 0.285708 + - - -1.525387 + - -1.645301 + - -0.92962 + - - -1.326903 + - -0.041196 + - -1.697303 + - - -1.726978 + - -0.49357 + - 1.361784 + - - -2.908376 + - 1.577915 + - -0.61469 + - - -3.208316 + - 1.458449 + - 1.222963 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.484596291595286 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.434029 + - 1.174972 + - 0.171054 + - - 0.978893 + - 0.988231 + - -0.223753 + - - 0.609446 + - -0.776708 + - -0.388143 + - - 0.740783 + - -1.37577 + - 0.959957 + - - -1.18151 + - -0.622709 + - -0.732686 + - - -1.947637 + - 0.00039 + - 0.381628 + - - -2.690971 + - 1.089343 + - 0.258197 + - - 2.652657 + - 2.235187 + - 0.30244 + - - 3.108771 + - 0.780487 + - -0.590692 + - - 2.640608 + - 0.663409 + - 1.111141 + - - 0.755399 + - 1.447306 + - -1.190211 + - - 0.302136 + - 1.397661 + - 0.527601 + - - -1.491733 + - -1.657945 + - -0.892154 + - - -1.287119 + - -0.079926 + - -1.674489 + - 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-0.889988 + - 0.710889 + - - 1.208819 + - 1.918677 + - -0.621942 + - - 0.649579 + - 2.393187 + - 0.984487 + - - 2.192483 + - 1.543753 + - 0.790457 + - - 0.526664 + - -0.024677 + - 1.634443 + - - 1.41917 + - -0.476863 + - -1.469126 + - - -1.430043 + - 1.203981 + - 0.834562 + - - -1.023215 + - -0.192021 + - -1.847833 + - - -2.408033 + - 0.788241 + - -1.376134 + - - -0.831101 + - 1.545974 + - -1.569228 + - - -2.876695 + - -0.776722 + - 0.542537 + - - -1.649264 + - -1.076339 + - 1.776022 + - - -1.465918 + - -1.770652 + - 0.161497 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index 168d5f9017..8b2881f1d0 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -17,13 +17,1141 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.12559635619438 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9413788724 + - -0.5153730706 + - 0.443306577 + - - 0.7441852979 + - 0.2598427145 + - -0.0508825674 + - - -0.6218713057 + - -0.2320774937 + - 0.4037134263 + - - -1.0671903005 + - -1.3493557243 + - -0.5485505045 + - - -1.6399009892 + - 0.8980670058 + - 0.4384608947 + - - 0.8650623765 + - 1.2156317057 + - -0.7797821074 + - - 2.8233686289 + - -0.255591429 + - -0.1362694812 + - - 1.761331437 + - -1.5905451892 + - 0.4041936842 + - - 2.1121306205 + - -0.2562368575 + - 1.4914856959 + - - -0.5029854823 + - -0.6614241321 + - 1.4041001811 + - - -0.3471402151 + - -2.1678493629 + - -0.5907920121 + - - -2.0235813301 + - -1.7606448126 + - -0.2243064328 + - - -1.191578757 + - -0.9514752077 + - -1.5571405382 + - - -1.7472346045 + - 1.3399214179 + - -0.5517492569 + - - -1.3324616117 + - 1.6900120492 + - 1.1217377187 + - - -2.6119571478 + - 0.5221592882 + - 0.7607103431 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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- 2.670578 + - -0.657708 + - -0.882678 + - - 3.418045 + - 0.673087 + - 4.2e-05 + - - 2.670553 + - -0.657661 + - 0.882812 + - - 1.227225 + - 1.404771 + - 0.86944 + - - 1.227249 + - 1.404725 + - -0.869457 + - - -1.227224 + - 1.404728 + - -0.869488 + - - -1.227247 + - 1.404769 + - 0.86941 + - - -2.670553 + - -0.657705 + - -0.882754 + - - -2.670577 + - -0.657663 + - 0.882736 + - - -3.418044 + - 0.673089 + - -5.1e-05 + - - 0.919194 + - -1.98619 + - 7.3e-05 + - - -0.919194 + - -1.98619 + - 4.8e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index 8b05a1b771..160e0fc06e 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -12,13 +12,841 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.597389506064879 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1225843544 + - 0.0257209877 + - 3.22163e-05 + - - 0.6318236957 + - 0.0252371512 + - -6.83459e-05 + - - -0.025793687 + - -1.0992797029 + - -5.2628e-05 + - - -1.3699015445 + - -0.7631426368 + - 3.54649e-05 + - - -1.4769771835 + - 0.5685109247 + - 3.35636e-05 + - - -0.2567671654 + - 1.1414225355 + - -2.61737e-05 + - - 2.5070682515 + - 0.5422971978 + - -0.8797030674 + - - 2.5069067462 + - 0.5382255936 + - 0.8822315601 + - - 2.4933119385 + - -0.9968238464 + - -0.0022403292 + - - -2.4795866959 + - 0.9622602712 + - 5.10874e-05 + - - -0.0119142821 + - 2.1887902045 + - -8.21369e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.736828146675526 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1225843544 + - 0.0257209877 + - 3.22163e-05 + - - 0.6318236957 + - 0.0252371512 + - -6.83459e-05 + - - -0.025793687 + - -1.0992797029 + - -5.2628e-05 + - - -1.3699015445 + - -0.7631426368 + - 3.54649e-05 + - - -1.4769771835 + - 0.5685109247 + - 3.35636e-05 + - - -0.2567671654 + - 1.1414225355 + - -2.61737e-05 + - - 2.5070682515 + - 0.5422971978 + - -0.8797030674 + - - 2.5069067462 + - 0.5382255936 + - 0.8822315601 + - - 2.4933119385 + - -0.9968238464 + - -0.0022403292 + - - -2.4795866959 + - 0.9622602712 + - 5.10874e-05 + - - -0.0119142821 + - 2.1887902045 + - -8.21369e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.255257563532393 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1225843544 + - 0.0257209877 + - 3.22163e-05 + - - 0.6318236957 + - 0.0252371512 + - -6.83459e-05 + - - -0.025793687 + - -1.0992797029 + - -5.2628e-05 + - - -1.3699015445 + - -0.7631426368 + - 3.54649e-05 + - - -1.4769771835 + - 0.5685109247 + - 3.35636e-05 + - - -0.2567671654 + - 1.1414225355 + - -2.61737e-05 + - - 2.5070682515 + - 0.5422971978 + - -0.8797030674 + - - 2.5069067462 + - 0.5382255936 + - 0.8822315601 + - - 2.4933119385 + - -0.9968238464 + - -0.0022403292 + - - -2.4795866959 + - 0.9622602712 + - 5.10874e-05 + - - -0.0119142821 + - 2.1887902045 + - -8.21369e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.335066917769508 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1225843544 + - 0.0257209877 + - 3.22163e-05 + - - 0.6318236957 + - 0.0252371512 + - -6.83459e-05 + - - -0.025793687 + - -1.0992797029 + - -5.2628e-05 + - - -1.3699015445 + - -0.7631426368 + - 3.54649e-05 + - - -1.4769771835 + - 0.5685109247 + - 3.35636e-05 + - - -0.2567671654 + - 1.1414225355 + - -2.61737e-05 + - - 2.5070682515 + - 0.5422971978 + - -0.8797030674 + - - 2.5069067462 + - 0.5382255936 + - 0.8822315601 + - - 2.4933119385 + - -0.9968238464 + - -0.0022403292 + - - -2.4795866959 + - 0.9622602712 + - 5.10874e-05 + - - -0.0119142821 + - 2.1887902045 + - -8.21369e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.719457872248626 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.125536 + - 0.024187 + - -2.0e-06 + - - 0.632614 + - 0.025787 + - -0.00013 + - - -0.038506 + - -1.098826 + - -0.00091 + - - -1.360877 + - -0.760973 + - -0.000805 + - - -1.483293 + - 0.564544 + - 3.7e-05 + - - -0.256085 + - 1.146227 + - 0.000514 + - - 2.516208 + - 0.542024 + - -0.888217 + - - 2.516054 + - 0.540854 + - 0.888961 + - - 2.497302 + - -1.008179 + - -0.000649 + - - -2.498857 + - 0.953705 + - 0.0002 + - - -0.009342 + - 2.203869 + - 0.001213 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.606115400294605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.120661 + - 0.025673 + - -3.0e-06 + - - 0.631509 + - 0.025421 + - -0.00013 + - - -0.030939 + - -1.097295 + - -0.000906 + - - -1.365787 + - -0.760062 + - -0.000802 + - - -1.475108 + - 0.566454 + - 3.9e-05 + - - -0.25481 + - 1.139427 + - 0.000509 + - - 2.504769 + - 0.541675 + - -0.881234 + - - 2.504618 + - 0.540524 + - 0.881967 + - - 2.494135 + - -0.996558 + - -0.000638 + - - -2.478024 + - 0.960898 + - 0.000207 + - - -0.010271 + - 2.187062 + - 0.0012 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.3699313252123 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.12411 + - 0.02679 + - -6.0e-06 + - - 0.633494 + - 0.021636 + - -0.000133 + - - -0.025266 + - -1.10825 + - -0.000909 + - - -1.380914 + - -0.764969 + - -0.000807 + - - -1.483175 + - 0.57092 + - 3.9e-05 + - - -0.255697 + - 1.137585 + - 0.000518 + - - 2.508349 + - 0.544591 + - -0.880837 + - - 2.508202 + - 0.54347 + - 0.881547 + - - 2.502179 + - -0.993751 + - -0.000624 + - - -2.483423 + - 0.971051 + - 0.000208 + - - -0.007104 + - 2.184144 + - 0.001216 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.0757241494454701 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.126033 + - 0.034186 + - -7.0e-06 + - - 0.630293 + - -0.007469 + - -0.000151 + - - -0.006495 + - -1.13187 + - -0.00092 + - - -1.405721 + - -0.771107 + - -0.000799 + - - -1.486003 + - 0.585576 + - 6.2e-05 + - - -0.262569 + - 1.123744 + - 0.000502 + - - 2.486342 + - 0.556171 + - -0.878855 + - - 2.486204 + - 0.555042 + - 0.879567 + - - 2.522288 + - -0.971168 + - -0.000621 + - - -2.461466 + - 1.009551 + - 0.000256 + - - 0.011849 + - 2.150563 + - 0.00118 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.40759115908759586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.128468 + - 0.026516 + - -1.0e-06 + - - 0.632623 + - 0.025279 + - -0.00013 + - - -0.025258 + - -1.108347 + - -0.000916 + - - -1.381242 + - -0.766338 + - -0.000812 + - - -1.487038 + - 0.571204 + - 4.0e-05 + - - -0.25906 + - 1.143107 + - 0.000514 + - - 2.517432 + - 0.541501 + - -0.882536 + - - 2.51728 + - 0.540375 + - 0.883256 + - - 2.500492 + - -0.997976 + - -0.000623 + - - -2.490647 + - 0.966266 + - 0.000209 + - - -0.012295 + - 2.19163 + - 0.00121 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.85301195347942 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.127006 + - 0.025614 + - -2.0e-06 + - - 0.63195 + - 0.026742 + - -0.000129 + - - -0.029281 + - -1.107703 + - -0.000914 + - - -1.38034 + - -0.765126 + - -0.000809 + - - -1.485497 + - 0.570259 + - 4.0e-05 + - - -0.257903 + - 1.143951 + - 0.000513 + - - 2.518722 + - 0.542263 + - -0.882229 + - 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2.192963 + - 0.001208 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.26052142454581 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1223819464 + - 0.0256163047 + - 3.12802e-05 + - - 0.6315306159 + - 0.0255170293 + - -6.65861e-05 + - - -0.025823904 + - -1.099154292 + - -5.1309e-05 + - - -1.3694743761 + - -0.7632189454 + - 3.44559e-05 + - - -1.4767373825 + - 0.5681913512 + - 3.34568e-05 + - - -0.2568733088 + - 1.1417719731 + - -2.59176e-05 + - - 2.5071002825 + - 0.541912074 + - -0.8797798143 + - - 2.5069430309 + - 0.5378623236 + - 0.8822904737 + - - 2.4923579788 + - -0.997215615 + - -0.0022298851 + - - -2.4795373365 + - 0.9615413805 + - 4.85298e-05 + - - -0.0121128455 + - 2.1891514946 + - -7.9189e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.425038320478601 + value: 9.47439202095602 class: ThermoData xyz_dict: coords: @@ -81,6 +909,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.08229870921769 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.120661 + - 0.025673 + - -3.0e-06 + - - 0.631509 + - 0.025421 + - -0.00013 + - - -0.030939 + - -1.097295 + - -0.000906 + - - -1.365787 + - -0.760062 + - -0.000802 + - - -1.475108 + - 0.566454 + - 3.9e-05 + - - -0.25481 + - 1.139427 + - 0.000509 + - - 2.504769 + - 0.541675 + - -0.881234 + - - 2.504618 + - 0.540524 + - 0.881967 + - - 2.494135 + - -0.996558 + - -0.000638 + - - -2.478024 + - 0.960898 + - 0.000207 + - - -0.010271 + - 2.187062 + - 0.0012 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index eb267e4c22..398573b98e 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -13,13 +13,827 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.438918696694707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4642792909 + - -0.1941909343 + - -2.8924e-06 + - - 0.9743703277 + - -0.0273650237 + - 4.4199e-06 + - - 0.0762778018 + - -1.0510972077 + - 3.5063e-06 + - - -1.5434111741 + - -0.4960050803 + - -1.733e-06 + - - -1.0381082848 + - 1.1368424776 + - -1.0772e-06 + - - 0.3169602164 + - 1.2404036539 + - 1.9652e-06 + - - 2.742269533 + - -1.2473885989 + - 0.0001246731 + - - 2.9108844404 + - 0.2729329389 + - 0.8794691644 + - - 2.9108505372 + - 0.2727082289 + - -0.8796123722 + - - 0.2902753063 + - -2.1083888822 + - 6.5799e-06 + - - -1.7646338305 + - 1.9329101167 + - -6.992e-07 + - - 0.842256687 + - 2.1857496868 + - 4.8522e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.57782757282904 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4642792909 + - -0.1941909343 + - -2.8924e-06 + - - 0.9743703277 + - -0.0273650237 + - 4.4199e-06 + - - 0.0762778018 + - -1.0510972077 + - 3.5063e-06 + - - -1.5434111741 + - -0.4960050803 + - -1.733e-06 + - - -1.0381082848 + - 1.1368424776 + - -1.0772e-06 + - - 0.3169602164 + - 1.2404036539 + - 1.9652e-06 + - - 2.742269533 + - -1.2473885989 + - 0.0001246731 + - - 2.9108844404 + - 0.2729329389 + - 0.8794691644 + - - 2.9108505372 + - 0.2727082289 + - -0.8796123722 + - - 0.2902753063 + - -2.1083888822 + - 6.5799e-06 + - - -1.7646338305 + - 1.9329101167 + - -6.992e-07 + - - 0.842256687 + - 2.1857496868 + - 4.8522e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.168716058568876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4642792909 + - -0.1941909343 + - -2.8924e-06 + - - 0.9743703277 + - -0.0273650237 + - 4.4199e-06 + - - 0.0762778018 + - -1.0510972077 + - 3.5063e-06 + - - -1.5434111741 + - -0.4960050803 + - -1.733e-06 + - - -1.0381082848 + - 1.1368424776 + - -1.0772e-06 + - - 0.3169602164 + - 1.2404036539 + - 1.9652e-06 + - - 2.742269533 + - -1.2473885989 + - 0.0001246731 + - - 2.9108844404 + - 0.2729329389 + - 0.8794691644 + - - 2.9108505372 + - 0.2727082289 + - -0.8796123722 + - - 0.2902753063 + - -2.1083888822 + - 6.5799e-06 + - - -1.7646338305 + - 1.9329101167 + - -6.992e-07 + - - 0.842256687 + - 2.1857496868 + - 4.8522e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.56444919554462 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4642792909 + - -0.1941909343 + - -2.8924e-06 + - - 0.9743703277 + - -0.0273650237 + - 4.4199e-06 + - - 0.0762778018 + - -1.0510972077 + - 3.5063e-06 + - - -1.5434111741 + - -0.4960050803 + - -1.733e-06 + - - -1.0381082848 + - 1.1368424776 + - -1.0772e-06 + - - 0.3169602164 + - 1.2404036539 + - 1.9652e-06 + - - 2.742269533 + - -1.2473885989 + - 0.0001246731 + - - 2.9108844404 + - 0.2729329389 + - 0.8794691644 + - - 2.9108505372 + - 0.2727082289 + - -0.8796123722 + - - 0.2902753063 + - -2.1083888822 + - 6.5799e-06 + - - -1.7646338305 + - 1.9329101167 + - -6.992e-07 + - - 0.842256687 + - 2.1857496868 + - 4.8522e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.183188753668986 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.469479 + - -0.19562 + - -4.0e-06 + - - 0.977474 + - -0.028022 + - 2.0e-06 + - - 0.073184 + - -1.057788 + - 3.0e-05 + - - -1.555735 + - -0.500981 + - 2.8e-05 + - - -1.04629 + - 1.141123 + - -9.0e-06 + - - 0.31602 + - 1.244367 + - -2.0e-05 + - - 2.752784 + - -1.257051 + - 2.2e-05 + - - 2.920899 + - 0.275521 + - 0.886963 + - - 2.920885 + - 0.275473 + - -0.887004 + - - 0.288278 + - -2.125748 + - 5.0e-05 + - - -1.778952 + - 1.94661 + - -2.1e-05 + - - 0.844245 + - 2.19923 + - -4.3e-05 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.196081419669945 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.466023 + - -0.193843 + - -3.0e-06 + - - 0.976448 + - -0.026379 + - 5.0e-06 + - - 0.076492 + - -1.055244 + - 1.2e-05 + - - -1.5517 + - -0.499952 + - 2.1e-05 + - - -1.041773 + - 1.140934 + - -7.0e-06 + - - 0.317698 + - 1.24119 + - -5.0e-06 + - - 2.745085 + - -1.247235 + - 8.1e-05 + - - 2.915086 + - 0.273508 + - 0.879785 + - - 2.91506 + - 0.273359 + - -0.879884 + - - 0.288266 + - -2.112303 + - 2.0e-05 + - - -1.767951 + - 1.936951 + - -1.6e-05 + - - 0.843536 + - 2.186124 + - -1.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.229224691735093 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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- 2.923338 + - 0.273813 + - 0.881073 + - - 2.92333 + - 0.273808 + - -0.881088 + - - 0.284519 + - -2.118378 + - 6.1e-05 + - - -1.776345 + - 1.94125 + - -2.6e-05 + - - 0.843692 + - 2.188942 + - -5.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.808685425522583 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4642305776 + - -0.194198256 + - -2.7906e-06 + - - 0.974260837 + - -0.0275048899 + - 4.2595e-06 + - - 0.0759921297 + - -1.0510673597 + - 3.3643e-06 + - - -1.5433613164 + - -0.4958364109 + - -1.666e-06 + - - -1.0379520111 + - 1.1367125031 + - -1.0253e-06 + - - 0.3170267429 + - 1.240234656 + - 1.9607e-06 + - - 2.7422994688 + - -1.2473881728 + - 0.0001139321 + - - 2.910749607 + - 0.2729002473 + - 0.8795377531 + - - 2.9107178161 + - 0.2726943069 + - -0.8796696522 + - - 0.2900632597 + - -2.1083496358 + - 6.3537e-06 + - - -1.7641243416 + - 1.9331066461 + - -8.329e-07 + - - 0.8427255948 + - 2.1853592615 + - 4.4899e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.6102005539348 + value: 22.01678810019985 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index b98d2a0204..e4c406d77e 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -15,13 +15,1105 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.224640347218706 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.4821267307 + - -1.2284112614 + - 0.3002418216 + - - -0.8824227983 + - -1.0091642509 + - -0.3262932009 + - - -1.4343243668 + - 0.3416543397 + - 0.1236054601 + - - -0.3385546941 + - 1.3691165243 + - 0.0657564125 + - - 0.9387543321 + - 1.0332584183 + - -0.082310268 + - - 1.4206582604 + - -0.2383377093 + - -0.1200065628 + - - 0.4050028476 + - -1.1871985697 + - 1.3931753245 + - - 0.9164619334 + - -2.1847664199 + - 0.0157112022 + - - -0.7739513207 + - -1.0261252221 + - -1.4135529773 + - - -1.5486377905 + - -1.8273330052 + - -0.0479567433 + - - -2.2642513145 + - 0.6456510214 + - -0.51811385 + - - -1.8423806368 + - 0.2670181997 + - 1.1367119163 + - - -0.5842816926 + - 2.4218454489 + - 0.1025826554 + - - 1.7332966688 + - 1.7588876011 + - -0.1945063765 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.939631009571883 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.4821267307 + - -1.2284112614 + - 0.3002418216 + - - -0.8824227983 + - -1.0091642509 + - -0.3262932009 + - - -1.4343243668 + - 0.3416543397 + - 0.1236054601 + - - -0.3385546941 + - 1.3691165243 + - 0.0657564125 + - - 0.9387543321 + - 1.0332584183 + - -0.082310268 + - - 1.4206582604 + - -0.2383377093 + - -0.1200065628 + - - 0.4050028476 + - -1.1871985697 + - 1.3931753245 + - - 0.9164619334 + - -2.1847664199 + - 0.0157112022 + - - -0.7739513207 + - -1.0261252221 + - -1.4135529773 + - - -1.5486377905 + - -1.8273330052 + - -0.0479567433 + - - -2.2642513145 + - 0.6456510214 + - -0.51811385 + - - -1.8423806368 + - 0.2670181997 + - 1.1367119163 + - - -0.5842816926 + - 2.4218454489 + - 0.1025826554 + - - 1.7332966688 + - 1.7588876011 + - -0.1945063765 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.459455250989887 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.4821267307 + - -1.2284112614 + - 0.3002418216 + - - -0.8824227983 + - -1.0091642509 + - -0.3262932009 + - - -1.4343243668 + - 0.3416543397 + - 0.1236054601 + - - -0.3385546941 + - 1.3691165243 + - 0.0657564125 + - - 0.9387543321 + - 1.0332584183 + - -0.082310268 + - - 1.4206582604 + - -0.2383377093 + - -0.1200065628 + - - 0.4050028476 + - -1.1871985697 + - 1.3931753245 + - - 0.9164619334 + - -2.1847664199 + - 0.0157112022 + - - -0.7739513207 + - -1.0261252221 + - -1.4135529773 + - - -1.5486377905 + - -1.8273330052 + - -0.0479567433 + - - -2.2642513145 + - 0.6456510214 + - -0.51811385 + - - -1.8423806368 + - 0.2670181997 + - 1.1367119163 + - - -0.5842816926 + - 2.4218454489 + - 0.1025826554 + - - 1.7332966688 + - 1.7588876011 + - -0.1945063765 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.237634935818278 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.4821267307 + - -1.2284112614 + - 0.3002418216 + - - -0.8824227983 + - -1.0091642509 + - -0.3262932009 + - - -1.4343243668 + - 0.3416543397 + - 0.1236054601 + - - -0.3385546941 + - 1.3691165243 + - 0.0657564125 + - - 0.9387543321 + - 1.0332584183 + - -0.082310268 + - - 1.4206582604 + - -0.2383377093 + - -0.1200065628 + - - 0.4050028476 + - -1.1871985697 + - 1.3931753245 + - - 0.9164619334 + - -2.1847664199 + - 0.0157112022 + - - -0.7739513207 + - -1.0261252221 + - -1.4135529773 + - - -1.5486377905 + - -1.8273330052 + - -0.0479567433 + - - -2.2642513145 + - 0.6456510214 + - -0.51811385 + - - -1.8423806368 + - 0.2670181997 + - 1.1367119163 + - - -0.5842816926 + - 2.4218454489 + - 0.1025826554 + - - 1.7332966688 + - 1.7588876011 + - -0.1945063765 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.816152743910678 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.492652 + - -1.229399 + - 0.295114 + - - -0.883374 + - -1.009766 + - -0.318753 + - - -1.436181 + - 0.347666 + - 0.120237 + - - -0.341842 + - 1.379106 + - 0.058297 + - - 0.945019 + - 1.034348 + - -0.074004 + - - 1.416436 + - -0.231005 + - -0.097025 + - - 0.415405 + - -1.227393 + - 1.399095 + - - 0.929293 + - -2.188381 + - -0.01455 + - - -0.786794 + - -1.038884 + - -1.416353 + - - -1.55265 + - -1.833418 + - -0.028066 + - - -2.275731 + - 0.645722 + - -0.528385 + - - -1.852619 + - 0.281559 + - 1.141504 + - - -0.592145 + - 2.441342 + - 0.083248 + - - 1.750027 + - 1.7646 + - -0.185315 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.760868141993324 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.48676 + - -1.229358 + - 0.296937 + - - -0.882943 + - -1.008343 + - -0.320674 + - - -1.433226 + - 0.346045 + - 0.120939 + - - -0.339765 + - 1.372884 + - 0.059269 + - - 0.938193 + - 1.033667 + - -0.074393 + - - 1.418094 + - -0.231442 + - -0.099762 + - - 0.411437 + - -1.216685 + - 1.391206 + - - 0.922179 + - -2.179282 + - -0.00991 + - - -0.7854 + - -1.034338 + - -1.408782 + - - -1.547764 + - -1.823796 + - -0.030567 + - - -2.263439 + - 0.644263 + - -0.523782 + - - -1.842671 + - 0.278199 + - 1.134362 + - - -0.588081 + - 2.425202 + - 0.084632 + - - 1.734122 + - 1.759079 + - 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- -1.859558 + - 0.287355 + - 1.13084 + - - -0.592675 + - 2.435832 + - 0.089863 + - - 1.743731 + - 1.766171 + - -0.181597 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.355196677999995 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.493048 + - -1.23537 + - 0.296894 + - - -0.886364 + - -1.013038 + - -0.319203 + - - -1.438497 + - 0.352071 + - 0.120569 + - - -0.340528 + - 1.381592 + - 0.059768 + - - 0.942005 + - 1.039677 + - -0.073317 + - - 1.429313 + - -0.230159 + - -0.099875 + - - 0.4206 + - -1.230455 + - 1.394557 + - - 0.932294 + - -2.186241 + - -0.014857 + - - -0.792004 + - -1.042321 + - -1.410622 + - - -1.553553 + - -1.830221 + - -0.026048 + - - -2.27189 + - 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- 0.48676 + - -1.229358 + - 0.296937 + - - -0.882943 + - -1.008343 + - -0.320674 + - - -1.433226 + - 0.346045 + - 0.120939 + - - -0.339765 + - 1.372884 + - 0.059269 + - - 0.938193 + - 1.033667 + - -0.074393 + - - 1.418094 + - -0.231442 + - -0.099762 + - - 0.411437 + - -1.216685 + - 1.391206 + - - 0.922179 + - -2.179282 + - -0.00991 + - - -0.7854 + - -1.034338 + - -1.408782 + - - -1.547764 + - -1.823796 + - -0.030567 + - - -2.263439 + - 0.644263 + - -0.523782 + - - -1.842671 + - 0.278199 + - 1.134362 + - - -0.588081 + - 2.425202 + - 0.084632 + - - 1.734122 + - 1.759079 + - -0.184432 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index 78cd3c6942..2bd6a742e4 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -11,13 +11,845 @@ adjacency_list: | 9 H u0 p0 c0 {6,S} 10 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.67645093418247 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2122937382 + - -0.1862646856 + - 0.0 + - - 1.0463832848 + - -0.0056896068 + - 0.0 + - - 0.053619757 + - 1.1502014112 + - 0.0 + - - 0.0417392733 + - -0.9643401547 + - 0.0 + - - -0.9524754296 + - 0.0317174201 + - 0.0 + - - -2.2519301479 + - -0.1554716414 + - 0.0 + - - 0.0897159318 + - 1.7686373948 + - -0.894022622 + - - 0.0897159318 + - 1.7686373948 + - 0.894022622 + - - -2.9164437683 + - 0.6950545638 + - 0.0 + - - -2.6688376616 + - -1.152034722 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.27157346724983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2122937382 + - -0.1862646856 + - 0.0 + - - 1.0463832848 + - -0.0056896068 + - 0.0 + - - 0.053619757 + - 1.1502014112 + - 0.0 + - - 0.0417392733 + - -0.9643401547 + - 0.0 + - - -0.9524754296 + - 0.0317174201 + - 0.0 + - - -2.2519301479 + - -0.1554716414 + - 0.0 + - - 0.0897159318 + - 1.7686373948 + - -0.894022622 + - - 0.0897159318 + - 1.7686373948 + - 0.894022622 + - - -2.9164437683 + - 0.6950545638 + - 0.0 + - - -2.6688376616 + - -1.152034722 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.675733498447464 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2122937382 + - -0.1862646856 + - 0.0 + - - 1.0463832848 + - -0.0056896068 + - 0.0 + - - 0.053619757 + - 1.1502014112 + - 0.0 + - - 0.0417392733 + - -0.9643401547 + - 0.0 + - - -0.9524754296 + - 0.0317174201 + - 0.0 + - - -2.2519301479 + - -0.1554716414 + - 0.0 + - - 0.0897159318 + - 1.7686373948 + - -0.894022622 + - - 0.0897159318 + - 1.7686373948 + - 0.894022622 + - - -2.9164437683 + - 0.6950545638 + - 0.0 + - - -2.6688376616 + - -1.152034722 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.55116272499956 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2122937382 + - -0.1862646856 + - 0.0 + - - 1.0463832848 + - -0.0056896068 + - 0.0 + - - 0.053619757 + - 1.1502014112 + - 0.0 + - - 0.0417392733 + - -0.9643401547 + - 0.0 + - - -0.9524754296 + - 0.0317174201 + - 0.0 + - - -2.2519301479 + - -0.1554716414 + - 0.0 + - - 0.0897159318 + - 1.7686373948 + - -0.894022622 + - - 0.0897159318 + - 1.7686373948 + - 0.894022622 + - - -2.9164437683 + - 0.6950545638 + - 0.0 + - - -2.6688376616 + - -1.152034722 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.096196765714154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.212485 + - -0.193643 + - 0.0 + - - 1.045587 + - -0.011617 + - 0.0 + - - 0.056974 + - 1.151616 + - 0.0 + - - 0.043674 + - -0.957728 + - 0.0 + - - -0.945408 + - 0.026549 + - 0.0 + - - -2.254601 + - -0.158728 + - 0.0 + - - 0.091935 + - 1.779353 + - -0.901053 + - - 0.091935 + - 1.779353 + - 0.901053 + - - -2.924432 + - 0.70058 + - 0.0 + - - -2.674366 + - -1.165287 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.08995508514984 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.208782 + - -0.187739 + - 0.0 + - - 1.044869 + - -0.006739 + - 0.0 + - - 0.053054 + - 1.148828 + - 0.0 + - - 0.042278 + - -0.959871 + - 0.0 + - - -0.948879 + - 0.029271 + - 0.0 + - - -2.248602 + - -0.155877 + - 0.0 + - - 0.087187 + - 1.7689 + - -0.893828 + - - 0.087187 + - 1.7689 + - 0.893828 + - - -2.912295 + - 0.69593 + - 0.0 + - - -2.669803 + - -1.151155 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.458560629487724 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.224305 + - -0.185653 + - 0.0 + - - 1.05746 + - -0.004982 + - 0.0 + - - 0.054451 + - 1.147398 + - 0.0 + - - 0.044234 + - -0.966816 + - 0.0 + - - -0.955158 + - 0.030607 + - 0.0 + - - -2.257 + - -0.155555 + - 0.0 + - - 0.089171 + - 1.770882 + - -0.892291 + - - 0.089171 + - 1.770882 + - 0.892291 + - - -2.92363 + - 0.693853 + - 0.0 + - - -2.679224 + - -1.150168 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.155494476166595 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.238693 + - -0.176926 + - 0.0 + - - 1.071669 + - -0.005071 + - -0.0 + - - 0.05329 + - 1.149631 + - -0.0 + - - 0.053238 + - -0.974586 + - -0.0 + - - -0.971302 + - 0.026963 + - -0.0 + - - -2.259357 + - -0.145585 + - -0.0 + - - 0.079853 + - 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O + - C + - C + - O + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.74724275405306 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.225685 + - -0.192875 + - -0.0 + - - 1.05726 + - -0.008168 + - 0.0 + - - 0.055293 + - 1.151291 + - -0.0 + - - 0.044134 + - -0.96692 + - 0.0 + - - -0.952501 + - 0.028366 + - 0.0 + - - -2.256957 + - -0.157828 + - 0.0 + - - 0.09 + - 1.779161 + - -0.892819 + - - 0.09 + - 1.779161 + - 0.892819 + - - -2.927066 + - 0.691498 + - -0.0 + - - -2.682067 + - -1.153237 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.805667837189884 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.81106021870497 + value: -44.89910275741444 class: ThermoData xyz_dict: coords: @@ -75,6 +907,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.3805791128061 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.208782 + - -0.187739 + - 0.0 + - - 1.044869 + - -0.006739 + - 0.0 + - - 0.053054 + - 1.148828 + - 0.0 + - - 0.042278 + - -0.959871 + - 0.0 + - - -0.948879 + - 0.029271 + - 0.0 + - - -2.248602 + - -0.155877 + - 0.0 + - - 0.087187 + - 1.7689 + - -0.893828 + - - 0.087187 + - 1.7689 + - 0.893828 + - - -2.912295 + - 0.69593 + - 0.0 + - - -2.669803 + - -1.151155 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index d0e0e7d43e..db65cfece5 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -12,13 +12,910 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.419063585410772 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4307435062 + - -0.1665889805 + - -2.56236e-05 + - - 0.9427207919 + - -0.0375787237 + - 4.40876e-05 + - - 0.04576767 + - -1.0592281087 + - 3.43547e-05 + - - -1.5520865395 + - -0.4463548212 + - -1.86722e-05 + - - -0.9117529681 + - 1.1442646193 + - -4.8115e-06 + - - 0.3804143231 + - 1.2194599789 + - 2.26708e-05 + - - 2.7353163414 + - -1.2118953621 + - 0.00098856 + - - 2.8529605897 + - 0.3223970841 + - 0.8783540185 + - - 2.8527444222 + - 0.3205812427 + - -0.8795290339 + - - 0.2469934116 + - -2.11762323 + - 4.57306e-05 + - - -1.5624043943 + - 2.0067847127 + - -7.2588e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.40669663793484 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4307435062 + - -0.1665889805 + - -2.56236e-05 + - - 0.9427207919 + - -0.0375787237 + - 4.40876e-05 + - - 0.04576767 + - -1.0592281087 + - 3.43547e-05 + - - -1.5520865395 + - -0.4463548212 + - -1.86722e-05 + - - -0.9117529681 + - 1.1442646193 + - -4.8115e-06 + - - 0.3804143231 + - 1.2194599789 + - 2.26708e-05 + - - 2.7353163414 + - -1.2118953621 + - 0.00098856 + - - 2.8529605897 + - 0.3223970841 + - 0.8783540185 + - - 2.8527444222 + - 0.3205812427 + - -0.8795290339 + - - 0.2469934116 + - -2.11762323 + - 4.57306e-05 + - - -1.5624043943 + - 2.0067847127 + - -7.2588e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.017425650950695 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4307435062 + - -0.1665889805 + - -2.56236e-05 + - - 0.9427207919 + - -0.0375787237 + - 4.40876e-05 + - - 0.04576767 + - -1.0592281087 + - 3.43547e-05 + - - -1.5520865395 + - -0.4463548212 + - -1.86722e-05 + - - -0.9117529681 + - 1.1442646193 + - -4.8115e-06 + - - 0.3804143231 + - 1.2194599789 + - 2.26708e-05 + - - 2.7353163414 + - -1.2118953621 + - 0.00098856 + - - 2.8529605897 + - 0.3223970841 + - 0.8783540185 + - - 2.8527444222 + - 0.3205812427 + - -0.8795290339 + - - 0.2469934116 + - -2.11762323 + - 4.57306e-05 + - - -1.5624043943 + - 2.0067847127 + - -7.2588e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.32547078937225 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4307435062 + - -0.1665889805 + - -2.56236e-05 + - - 0.9427207919 + - -0.0375787237 + - 4.40876e-05 + - - 0.04576767 + - -1.0592281087 + - 3.43547e-05 + - - -1.5520865395 + - -0.4463548212 + - -1.86722e-05 + - - -0.9117529681 + - 1.1442646193 + - -4.8115e-06 + - - 0.3804143231 + - 1.2194599789 + - 2.26708e-05 + - - 2.7353163414 + - -1.2118953621 + - 0.00098856 + - - 2.8529605897 + - 0.3223970841 + - 0.8783540185 + - - 2.8527444222 + - 0.3205812427 + - -0.8795290339 + - - 0.2469934116 + - -2.11762323 + - 4.57306e-05 + - - -1.5624043943 + - 2.0067847127 + - -7.2588e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.19148150857679 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.434906 + - -0.166612 + - -7.4e-05 + - - 0.944266 + - -0.033689 + - -1.0e-05 + - - 0.042395 + - -1.064539 + - 0.00027 + - - -1.565229 + - -0.451144 + - 0.000229 + - - -0.914154 + - 1.151115 + - -0.00016 + - - 0.378343 + - 1.219627 + - -0.000252 + - - 2.743181 + - -1.220352 + - 0.000182 + - - 2.862535 + - 0.32598 + - 0.885835 + - - 2.862419 + - 0.325513 + - -0.886298 + - - 0.246438 + - -2.13336 + - 0.000493 + - - -1.573681 + - 2.02168 + - -0.000311 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.471786932433 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.42969 + - -0.166134 + - -7.5e-05 + - - 0.942766 + - -0.035405 + - -1.3e-05 + - - 0.045955 + - -1.058278 + - 0.000277 + - - -1.549462 + - -0.447252 + - 0.000239 + - - -0.911685 + - 1.14381 + - -0.000165 + - - 0.379535 + - 1.216855 + - -0.000264 + - - 2.73347 + - -1.212246 + - 0.000148 + - - 2.852944 + - 0.321398 + - 0.87958 + - - 2.852834 + - 0.320991 + - -0.88001 + - - 0.247219 + - -2.116856 + - 0.000506 + - - -1.56185 + - 2.007335 + - -0.000321 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.308757681162845 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.433982 + - -0.166308 + - -7.6e-05 + - - 0.946424 + - -0.036462 + - -1.2e-05 + - - 0.045774 + - -1.062331 + - 0.000277 + - - -1.561651 + - -0.45289 + - 0.000238 + - - -0.91607 + - 1.150891 + - -0.000166 + - - 0.378644 + - 1.218499 + - -0.00026 + - - 2.73876 + - -1.212101 + - 0.000147 + - - 2.859387 + - 0.321675 + - 0.879057 + - - 2.859277 + - 0.321268 + - -0.879487 + - - 0.243819 + - -2.121032 + - 0.000506 + - - -1.566929 + - 2.013008 + - -0.00032 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.201037047494246 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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- -1.572035 + - 2.016354 + - -0.000322 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.36336056851146 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.437793 + - -0.166113 + - -7.5e-05 + - - 0.944513 + - -0.037619 + - -1.2e-05 + - - 0.044856 + - -1.066839 + - 0.000279 + - - -1.570228 + - -0.455402 + - 0.00024 + - - -0.916196 + - 1.15559 + - -0.000168 + - - 0.379083 + - 1.221121 + - -0.000262 + - - 2.747583 + - -1.212352 + - 0.000142 + - - 2.863236 + - 0.323532 + - 0.880291 + - - 2.863127 + - 0.323135 + - -0.880715 + - - 0.238067 + - -2.127962 + - 0.000508 + - - -1.570416 + - 2.017129 + - -0.000323 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.311961230475504 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4305539697 + - -0.167067631 + - -2.52314e-05 + - - 0.942415219 + - -0.0379845302 + - 4.32232e-05 + - - 0.0451323078 + - -1.0593542857 + - 3.43235e-05 + - - -1.5523629948 + - -0.4458623034 + - -1.85712e-05 + - - -0.9108271263 + - 1.1441891942 + - -4.7528e-06 + - - 0.3812827361 + - 1.2193867928 + - 2.24236e-05 + - - 2.7352261886 + - -1.212371453 + - 0.0009954763 + - - 2.8525994654 + - 0.3220511549 + - 0.8783673601 + - - 2.8523859341 + - 0.3202240427 + - -0.8795468725 + - - 0.2458097255 + - -2.1178567737 + - 4.52747e-05 + - - -1.5608387714 + - 2.0073458496 + - -6.4399e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.511775609159244 + value: 27.399831862670613 class: ThermoData xyz_dict: coords: @@ -81,6 +978,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.0875050116975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.42969 + - -0.166134 + - -7.5e-05 + - - 0.942766 + - -0.035405 + - -1.3e-05 + - - 0.045955 + - -1.058278 + - 0.000277 + - - -1.549462 + - -0.447252 + - 0.000239 + - - -0.911685 + - 1.14381 + - -0.000165 + - - 0.379535 + - 1.216855 + - -0.000264 + - - 2.73347 + - -1.212246 + - 0.000148 + - - 2.852944 + - 0.321398 + - 0.87958 + - - 2.852834 + - 0.320991 + - -0.88001 + - - 0.247219 + - -2.116856 + - 0.000506 + - - -1.56185 + - 2.007335 + - -0.000321 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index 9968efc5d4..d109673505 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -10,13 +10,780 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.02809529152786 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.2226913741 + - -0.1508237563 + - 0.0 + - - 2.0796656915 + - -0.0439055976 + - 0.0 + - - 0.647573186 + - 0.0456476067 + - 0.0 + - - -0.1780404517 + - -1.038072169 + - 0.0 + - - -1.7961346259 + - -0.5125940523 + - 0.0 + - - -1.250028904 + - 1.117304444 + - 0.0 + - - 0.0337600058 + - 1.273016426 + - 0.0 + - - 0.0987523163 + - -2.0787149326 + - 0.0 + - - -1.9507750913 + - 1.9390253764 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.38425905938642 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.2226913741 + - -0.1508237563 + - 0.0 + - - 2.0796656915 + - -0.0439055976 + - 0.0 + - - 0.647573186 + - 0.0456476067 + - 0.0 + - - -0.1780404517 + - -1.038072169 + - 0.0 + - - -1.7961346259 + - -0.5125940523 + - 0.0 + - - -1.250028904 + - 1.117304444 + - 0.0 + - - 0.0337600058 + - 1.273016426 + - 0.0 + - - 0.0987523163 + - -2.0787149326 + - 0.0 + - - -1.9507750913 + - 1.9390253764 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.57235750210045 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.2226913741 + - -0.1508237563 + - 0.0 + - - 2.0796656915 + - -0.0439055976 + - 0.0 + - - 0.647573186 + - 0.0456476067 + - 0.0 + - - -0.1780404517 + - -1.038072169 + - 0.0 + - - -1.7961346259 + - -0.5125940523 + - 0.0 + - - -1.250028904 + - 1.117304444 + - 0.0 + - - 0.0337600058 + - 1.273016426 + - 0.0 + - - 0.0987523163 + - -2.0787149326 + - 0.0 + - - -1.9507750913 + - 1.9390253764 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.75269963113857 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.2226913741 + - -0.1508237563 + - 0.0 + - - 2.0796656915 + - -0.0439055976 + - 0.0 + - - 0.647573186 + - 0.0456476067 + - 0.0 + - - -0.1780404517 + - -1.038072169 + - 0.0 + - - -1.7961346259 + - -0.5125940523 + - 0.0 + - - -1.250028904 + - 1.117304444 + - 0.0 + - - 0.0337600058 + - 1.273016426 + - 0.0 + - - 0.0987523163 + - -2.0787149326 + - 0.0 + - - -1.9507750913 + - 1.9390253764 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 87.01940145398478 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.237727 + - -0.143887 + - 0.0 + - - 2.085785 + - -0.043144 + - 0.0 + - - 0.652037 + - 0.047485 + - 0.0 + - - -0.180717 + - -1.045183 + - 0.0 + - - -1.80736 + - -0.517074 + - 0.0 + - - -1.250464 + - 1.124488 + - 0.0 + - - 0.034104 + - 1.271107 + - 0.0 + - - 0.096202 + - -2.097171 + - 0.0 + - - -1.959851 + - 1.954262 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H + ? 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H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.925281215078808 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1491711222 + - 0.0068209809 + - -0.0004066323 + - - 0.667239042 + - 0.109049315 + - -0.0001543135 + - - -0.0166237434 + - 1.171380936 + - -0.0019191151 + - - -1.42634026 + - 0.7673587009 + - 0.0021541714 + - - -1.392150306 + - -0.7726460823 + - -0.0028236974 + - - 0.0142502513 + - -1.086500311 + - 0.0030377269 + - - 2.4828692906 + - -0.547080091 + - -0.8779975361 + - - 2.5824847992 + - 1.0021565454 + - -0.004746557 + - - 2.4834276784 + - -0.5393731671 + - 0.8818276338 + - - -1.9224938505 + - 1.1714626148 + - 0.8852902133 + - - -1.9301635128 + - 1.1769419857 + - -0.8739356795 + - - -1.8360723173 + - -1.2141631818 + - -0.894327724 + - - -1.8452054836 + - -1.2211062568 + - 0.8804044705 + isotopes: + - 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.808513360533505 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0959912043 + - 0.0141399008 + - 6.07949e-05 + - - 0.615276598 + - 0.1109005785 + - -0.0001090644 + - - -0.2545012839 + - 1.1482347389 + - -5.39553e-05 + - - -1.524593283 + - 0.513582435 + - 6.94414e-05 + - - -1.424563217 + - -0.7822188704 + - 3.94399e-05 + - - -0.0638508041 + - -1.0456639621 + - -6.46748e-05 + - - 2.4445630991 + - -0.5275044566 + - -0.8794665851 + - - 2.4448611698 + - -0.5206885488 + - 0.8836618872 + - - 2.534726968 + - 1.0092088597 + - -0.0037994402 + - - -0.0275401105 + - 2.1992562179 + - -9.34454e-05 + - - -2.5069015875 + - 0.9594257982 + - 0.0001356036 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + ? 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- 2.459077 + - -0.524868 + - 0.883512 + - - 2.540959 + - 1.012082 + - -0.001052 + - - -0.034165 + - 2.202779 + - -0.00205 + - - -2.5129 + - 0.969674 + - -0.000383 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.261196569571253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.100498 + - 0.01344 + - 0.000126 + - - 0.615859 + - 0.107304 + - 0.000199 + - - -0.260195 + - 1.149743 + - -0.000853 + - - -1.531175 + - 0.51694 + - 2.0e-06 + - - -1.43646 + - -0.788952 + - 0.00144 + - - -0.066892 + - -1.052613 + - 0.001569 + - - 2.458864 + - -0.526857 + - -0.882131 + - - 2.459077 + - -0.524868 + - 0.883512 + - - 2.540959 + - 1.012082 + - -0.001052 + - - -0.034165 + - 2.202779 + - -0.00205 + - - -2.5129 + - 0.969674 + - -0.000383 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7120605300858724 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.102901 + - 0.014351 + - 0.000125 + - - 0.618412 + - 0.108016 + - 0.0002 + - - -0.258975 + - 1.149077 + - -0.000855 + - - -1.531799 + - 0.516487 + - 4.0e-06 + - - -1.440236 + - -0.787381 + - 0.001445 + - - -0.065961 + - -1.053619 + - 0.001572 + - - 2.456912 + - -0.526141 + - -0.881897 + - - 2.457125 + - -0.524174 + - 0.883263 + - - 2.544263 + - 1.011098 + - -0.00104 + - - -0.035582 + - 2.202473 + - -0.002056 + - - -2.513591 + - 0.968484 + - -0.00038 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.26168783364311 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0958084255 + - 0.0140420242 + - 6.06736e-05 + - - 0.6150171563 + - 0.1110058373 + - -0.0001084114 + - - -0.254499913 + - 1.1484880236 + - -5.48748e-05 + - - -1.5242971418 + - 0.5133438427 + - 7.01039e-05 + - - -1.4243058899 + - -0.7824174743 + - 3.88519e-05 + - - -0.0638296807 + - -1.0454987613 + - -6.40296e-05 + - - 2.4441463662 + - -0.5276865526 + - -0.8795000653 + - - 2.4444544186 + - -0.5208672315 + - 0.8836939955 + - - 2.5346718561 + - 1.0090698475 + - -0.0038029801 + - - -0.0281583705 + - 2.1996334709 + - -9.0042e-05 + - - -2.5065067576 + - 0.9594845089 + - 0.000134418 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.434280561953732 + value: 8.483547983777584 class: ThermoData xyz_dict: coords: @@ -81,6 +978,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.027240679267699 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.093855 + - 0.013541 + - 0.000126 + - - 0.61441 + - 0.107907 + - 0.000199 + - - -0.254938 + - 1.146393 + - -0.000852 + - - -1.52201 + - 0.514109 + - 5.0e-06 + - - -1.419103 + - -0.781928 + - 0.001435 + - - -0.066704 + - -1.042387 + - 0.001562 + - - 2.444834 + - -0.524845 + - -0.881507 + - - 2.445049 + - -0.522845 + - 0.882892 + - - 2.530507 + - 1.010219 + - -0.001056 + - - -0.028041 + - 2.197663 + - -0.002049 + - - -2.504393 + - 0.960846 + - -0.000374 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index 1746cad0d3..fed0903284 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -8,13 +8,356 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.859249944186644 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1633561962 + - -0.1480308398 + - -2.18723e-05 + - - -0.232650515 + - 0.3978822253 + - -2.85204e-05 + - - -1.2272836619 + - -0.2769435423 + - 5.9295e-06 + - - 1.6971694852 + - 0.2228500526 + - 0.8779056017 + - - 1.6981317855 + - 0.2247741532 + - -0.8765300683 + - - 1.1505321145 + - -1.2353705947 + - -0.0011415726 + - - -0.3117981776 + - 1.5041864142 + - 2.09591e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.36212168573917 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1633561962 + - -0.1480308398 + - -2.18723e-05 + - - -0.232650515 + - 0.3978822253 + - -2.85204e-05 + - - -1.2272836619 + - -0.2769435423 + - 5.9295e-06 + - - 1.6971694852 + - 0.2228500526 + - 0.8779056017 + - - 1.6981317855 + - 0.2247741532 + - -0.8765300683 + - - 1.1505321145 + - -1.2353705947 + - -0.0011415726 + - - -0.3117981776 + - 1.5041864142 + - 2.09591e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.85643304501032 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1633561962 + - -0.1480308398 + - -2.18723e-05 + - - -0.232650515 + - 0.3978822253 + - -2.85204e-05 + - - -1.2272836619 + - -0.2769435423 + - 5.9295e-06 + - - 1.6971694852 + - 0.2228500526 + - 0.8779056017 + - - 1.6981317855 + - 0.2247741532 + - -0.8765300683 + - - 1.1505321145 + - -1.2353705947 + - -0.0011415726 + - - -0.3117981776 + - 1.5041864142 + - 2.09591e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.62696587989349 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1633561962 + - -0.1480308398 + - -2.18723e-05 + - - -0.232650515 + - 0.3978822253 + - -2.85204e-05 + - - -1.2272836619 + - -0.2769435423 + - 5.9295e-06 + - - 1.6971694852 + - 0.2228500526 + - 0.8779056017 + - - 1.6981317855 + - 0.2247741532 + - -0.8765300683 + - - 1.1505321145 + - -1.2353705947 + - -0.0011415726 + - - -0.3117981776 + - 1.5041864142 + - 2.09591e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.059077134220374 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.162931 + - -0.146786 + - 3.5e-05 + - - -0.239279 + - 0.393775 + - 1.0e-06 + - - -1.233446 + - -0.279643 + - -0.000734 + - - 1.703083 + - 0.225903 + - 0.884924 + - - 1.703593 + - 0.227114 + - -0.884031 + - - 1.151519 + - -1.244312 + - -0.000719 + - - -0.310943 + - 1.513297 + - 0.000735 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.546754026891094 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.16396 + - -0.147827 + - 3.6e-05 + - - -0.242522 + - 0.395044 + - 3.0e-06 + - - -1.239992 + - -0.278562 + - -0.000759 + - - 1.70247 + - 0.225116 + - 0.879686 + - - 1.702958 + - 0.226292 + - -0.878817 + - - 1.156232 + - -1.238917 + - -0.000699 + - - -0.30565 + - 1.508201 + - 0.00076 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.964828662365775 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1634554975 + - -0.1478661868 + - -2.1684e-05 + - - -0.2330775298 + - 0.3979014518 + - -2.8781e-05 + - - -1.2269784781 + - -0.276938895 + - 5.9747e-06 + - - 1.6975907434 + - 0.2219623789 + - 0.8780799556 + - - 1.6985512971 + - 0.2238848223 + - -0.8767081302 + - - 1.148544587 + - -1.2351864974 + - -0.0011402442 + - - -0.3111266091 + - 1.5046388669 + - 2.3411e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.95393439636602 + value: -38.88589535284436 class: ThermoData xyz_dict: coords: @@ -57,6 +400,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.42844645367247 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.162091 + - -0.148596 + - 3.3e-05 + - - -0.234454 + - 0.395556 + - 5.0e-06 + - - -1.228722 + - -0.274831 + - -0.000732 + - - 1.69577 + - 0.224407 + - 0.878148 + - - 1.696274 + - 0.225605 + - -0.877265 + - - 1.154481 + - -1.236633 + - -0.000712 + - - -0.307982 + - 1.50384 + - 0.000734 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index 768c3bdd44..ce99eac39d 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -10,13 +10,780 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.568696815688657 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8314697857 + - -0.0931749342 + - 6.9858e-06 + - - 0.415722244 + - 0.37238931 + - -2.08967e-05 + - - -0.527353436 + - -0.469121319 + - -1.84543e-05 + - - -1.7719870033 + - 0.168816158 + - 1.08309e-05 + - - 2.3577552734 + - 0.2828184373 + - 0.8791388633 + - - 2.3580790471 + - 0.2836177905 + - -0.8785834037 + - - 1.8704017162 + - -1.1805530859 + - -0.0004648127 + - - 0.189847132 + - 1.4389502954 + - -4.0523e-06 + - - -2.3918652684 + - -0.5667997226 + - 3.94031e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.4262652151341586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8314697857 + - -0.0931749342 + - 6.9858e-06 + - - 0.415722244 + - 0.37238931 + - -2.08967e-05 + - - -0.527353436 + - -0.469121319 + - -1.84543e-05 + - - -1.7719870033 + - 0.168816158 + - 1.08309e-05 + - - 2.3577552734 + - 0.2828184373 + - 0.8791388633 + - - 2.3580790471 + - 0.2836177905 + - -0.8785834037 + - - 1.8704017162 + - -1.1805530859 + - -0.0004648127 + - - 0.189847132 + - 1.4389502954 + - -4.0523e-06 + - - -2.3918652684 + - -0.5667997226 + - 3.94031e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.50907889425193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8314697857 + - -0.0931749342 + - 6.9858e-06 + - - 0.415722244 + - 0.37238931 + - -2.08967e-05 + - - -0.527353436 + - -0.469121319 + - -1.84543e-05 + - - -1.7719870033 + - 0.168816158 + - 1.08309e-05 + - - 2.3577552734 + - 0.2828184373 + - 0.8791388633 + - - 2.3580790471 + - 0.2836177905 + - -0.8785834037 + - - 1.8704017162 + - -1.1805530859 + - -0.0004648127 + - - 0.189847132 + - 1.4389502954 + - -4.0523e-06 + - - -2.3918652684 + - -0.5667997226 + - 3.94031e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.333185012956051 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8314697857 + - -0.0931749342 + - 6.9858e-06 + - - 0.415722244 + - 0.37238931 + - -2.08967e-05 + - - -0.527353436 + - -0.469121319 + - -1.84543e-05 + - - -1.7719870033 + - 0.168816158 + - 1.08309e-05 + - - 2.3577552734 + - 0.2828184373 + - 0.8791388633 + - - 2.3580790471 + - 0.2836177905 + - -0.8785834037 + - - 1.8704017162 + - -1.1805530859 + - -0.0004648127 + - - 0.189847132 + - 1.4389502954 + - -4.0523e-06 + - - -2.3918652684 + - -0.5667997226 + - 3.94031e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.0076688843426718 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.829855 + - -0.093125 + - 6.0e-06 + - - 0.414013 + - 0.377722 + - 9.2e-05 + - - -0.544039 + - -0.457742 + - -0.000118 + - - -1.771642 + - 0.157138 + - 4.0e-06 + - - 2.365437 + - 0.282229 + - 0.8862 + - - 2.365465 + - 0.28264 + - -0.885996 + - - 1.865611 + - -1.190562 + - -0.000248 + - - 0.197568 + - 1.457706 + - 0.000339 + - - -2.390199 + - -0.579064 + - -0.000176 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.7700932932526319 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.828241 + - -0.094066 + - 5.0e-06 + - - 0.415077 + - 0.373998 + - 9.1e-05 + - - -0.532793 + - -0.462479 + - -0.000118 + - - -1.771995 + - 0.16358 + - 7.0e-06 + - - 2.355365 + - 0.282936 + - 0.879515 + - - 2.355393 + - 0.283345 + - -0.879312 + - - 1.869706 + - -1.181972 + - -0.000247 + - - 0.200245 + - 1.443282 + - 0.000337 + - - -2.387169 + - -0.571683 + - -0.000175 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.540169692102862 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.832147 + - -0.093631 + - 6.0e-06 + - - 0.416663 + - 0.372202 + - 6.8e-05 + - - -0.53143 + - -0.468028 + - -0.000111 + - - -1.785057 + - 0.169347 + - 1.4e-05 + - - 2.360818 + - 0.284339 + - 0.879214 + - - 2.360895 + - 0.284811 + - -0.878951 + - - 1.876707 + - -1.181473 + - -0.00028 + - - 0.201611 + - 1.4417 + - 0.000281 + - - -2.400284 + - -0.572324 + - -0.000137 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.619152752461655 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.849463 + - -0.089648 + - 5.0e-06 + - - 0.413623 + - 0.35133 + - 8.9e-05 + - - -0.516894 + - -0.492929 + - -0.000129 + - - -1.80019 + - 0.18502 + - 1.5e-05 + - - 2.359882 + - 0.293719 + - 0.87716 + - - 2.359906 + - 0.294131 + - -0.876957 + - - 1.908154 + - -1.168922 + - -0.000248 + - - 0.197404 + - 1.403916 + - 0.00034 + - - -2.439277 + - -0.539673 + - -0.00017 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.6240207600563314 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.834444 + - -0.092753 + - 6.0e-06 + - - 0.414742 + - 0.375235 + - 9.7e-05 + - - -0.534675 + - -0.469016 + - -0.000126 + - - -1.78772 + - 0.16894 + - 6.0e-06 + - - 2.365959 + - 0.282512 + - 0.880723 + - - 2.365973 + - 0.2829 + - -0.880537 + - - 1.874213 + - -1.182388 + - -0.000235 + - - 0.197679 + - 1.44588 + - 0.000356 + - - -2.398546 + - -0.574368 + - -0.000185 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.090565637978502 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.832727 + - -0.092651 + - 6.0e-06 + - - 0.413449 + - 0.374703 + - 9.6e-05 + - - -0.538379 + - -0.469713 + - -0.000126 + - - -1.786159 + - 0.16858 + - 6.0e-06 + - - 2.366499 + - 0.283673 + - 0.880771 + - - 2.366515 + - 0.284064 + - -0.880582 + - - 1.874581 + - -1.183584 + - -0.000237 + - - 0.200961 + - 1.446917 + - 0.000354 + - - -2.398125 + - -0.575047 + - -0.000183 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.42756306626419 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.832727 + - -0.092651 + - 6.0e-06 + - - 0.413449 + - 0.374703 + - 9.6e-05 + - - -0.538379 + - -0.469713 + - -0.000126 + - - -1.786159 + - 0.16858 + - 6.0e-06 + - - 2.366499 + - 0.283673 + - 0.880771 + - - 2.366515 + - 0.284064 + - -0.880582 + - - 1.874581 + - -1.183584 + - -0.000237 + - - 0.200961 + - 1.446917 + - 0.000354 + - - -2.398125 + - -0.575047 + - -0.000183 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.793145946847892 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.834439 + - -0.092752 + - 6.0e-06 + - - 0.414747 + - 0.375244 + - 7.5e-05 + - - -0.534666 + - -0.469017 + - -9.1e-05 + - - -1.787717 + - 0.168935 + - 1.2e-05 + - - 2.365935 + - 0.282457 + - 0.880759 + - - 2.366013 + - 0.282942 + - -0.880492 + - - 1.874203 + - -1.182384 + - -0.000287 + - - 0.197671 + - 1.44588 + - 0.000268 + - - -2.398556 + - -0.574363 + - -0.000145 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.151744827577203 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8313599721 + - -0.0928908976 + - 6.8485e-06 + - - 0.4153045463 + - 0.3722555249 + - -2.05404e-05 + - - -0.5276326518 + - -0.4695873875 + - -1.82468e-05 + - - -1.7714758359 + - 0.1692007125 + - 1.06307e-05 + - - 2.3578576566 + - 0.282777383 + - 0.8791933107 + - - 2.3581751851 + - 0.2835621636 + - -0.8786484174 + - - 1.8699291117 + - -1.1803091737 + - -0.0004557944 + - - 0.1891596618 + - 1.4387252403 + - -3.446e-06 + - - -2.3898734763 + - -0.5674373649 + - 3.91801e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.931981459190667 + value: -5.138265125075755 class: ThermoData xyz_dict: coords: @@ -69,6 +836,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.8052800636973907 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.828241 + - -0.094066 + - 5.0e-06 + - - 0.415077 + - 0.373998 + - 9.1e-05 + - - -0.532793 + - -0.462479 + - -0.000118 + - - -1.771995 + - 0.16358 + - 7.0e-06 + - - 2.355365 + - 0.282936 + - 0.879515 + - - 2.355393 + - 0.283345 + - -0.879312 + - - 1.869706 + - -1.181972 + - -0.000247 + - - 0.200245 + - 1.443282 + - 0.000337 + - - -2.387169 + - -0.571683 + - -0.000175 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index d5701c9fe2..0f12bc0e16 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -9,13 +9,715 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -103.06996980174767 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3895690603 + - -0.1221765449 + - -0.0001943063 + - - -0.0886160311 + - 0.1256460216 + - -0.000570993 + - - -0.6264273725 + - 1.1997582044 + - 8.17652e-05 + - - 1.9168331797 + - 0.8258487122 + - -0.0183334905 + - - 1.6637012846 + - -0.6885271163 + - 0.8894487011 + - - 1.6608782773 + - -0.7228323045 + - -0.8676619224 + - - -0.7887315822 + - -1.030992069 + - -0.00013228 + - - -1.725859279 + - -0.7854352349 + - 0.0015426256 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -99.53563293159014 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3895690603 + - -0.1221765449 + - -0.0001943063 + - - -0.0886160311 + - 0.1256460216 + - -0.000570993 + - - -0.6264273725 + - 1.1997582044 + - 8.17652e-05 + - - 1.9168331797 + - 0.8258487122 + - -0.0183334905 + - - 1.6637012846 + - -0.6885271163 + - 0.8894487011 + - - 1.6608782773 + - -0.7228323045 + - -0.8676619224 + - - -0.7887315822 + - -1.030992069 + - -0.00013228 + - - -1.725859279 + - -0.7854352349 + - 0.0015426256 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -101.87709556525348 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3895690603 + - -0.1221765449 + - -0.0001943063 + - - -0.0886160311 + - 0.1256460216 + - -0.000570993 + - - -0.6264273725 + - 1.1997582044 + - 8.17652e-05 + - - 1.9168331797 + - 0.8258487122 + - -0.0183334905 + - - 1.6637012846 + - -0.6885271163 + - 0.8894487011 + - - 1.6608782773 + - -0.7228323045 + - -0.8676619224 + - - -0.7887315822 + - -1.030992069 + - -0.00013228 + - - -1.725859279 + - -0.7854352349 + - 0.0015426256 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -101.60600166774623 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3895690603 + - -0.1221765449 + - -0.0001943063 + - - -0.0886160311 + - 0.1256460216 + - -0.000570993 + - - -0.6264273725 + - 1.1997582044 + - 8.17652e-05 + - - 1.9168331797 + - 0.8258487122 + - -0.0183334905 + - - 1.6637012846 + - -0.6885271163 + - 0.8894487011 + - - 1.6608782773 + - -0.7228323045 + - -0.8676619224 + - - -0.7887315822 + - -1.030992069 + - -0.00013228 + - - -1.725859279 + - -0.7854352349 + - 0.0015426256 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -95.88197382647992 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.38822 + - -0.122758 + - 0.000504 + - - -0.094486 + - 0.122989 + - -0.002367 + - - -0.629926 + - 1.198398 + - -0.013494 + - - 1.919321 + - 0.834726 + - -0.008718 + - - 1.667258 + - -0.702542 + - 0.891787 + - - 1.667767 + - -0.719822 + - -0.879139 + - - -0.789797 + - -1.026205 + - 0.009184 + - - -1.727007 + - -0.783496 + - 0.006423 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -95.96084410982985 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.387826 + - -0.122781 + - 0.000492 + - - -0.09087 + - 0.124925 + - -0.002328 + - - -0.624747 + - 1.198834 + - -0.013104 + - - 1.915937 + - 0.825878 + - -0.00878 + - - 1.662667 + - -0.697195 + - 0.885627 + - - 1.6631 + - -0.714622 + - -0.87295 + - - -0.788823 + - -1.02642 + - 0.008912 + - - -1.72374 + - -0.787331 + - 0.006311 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -94.59330679191217 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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- -1.737896 + - -0.851624 + - 0.006879 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -106.42615768696005 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.391003 + - -0.123021 + - 0.00049 + - - -0.093299 + - 0.130055 + - -0.002367 + - - -0.630555 + - 1.206494 + - -0.013126 + - - 1.921178 + - 0.826359 + - -0.008766 + - - 1.66703 + - -0.699079 + - 0.886483 + - - 1.667454 + - -0.716479 + - -0.873809 + - - -0.792035 + - -1.033734 + - 0.008957 + - - -1.729427 + - -0.789306 + - 0.006319 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -101.53982623203223 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.390285 + - -0.123182 + - 0.000497 + - - -0.095843 + - 0.129782 + - -0.002401 + - - -0.633625 + - 1.2064 + - -0.013376 + - - 1.921639 + - 0.827151 + - -0.008605 + - - 1.668461 + - -0.700664 + - 0.886702 + - - 1.668949 + - -0.71776 + - -0.874177 + - - -0.790878 + - -1.03407 + - 0.009141 + - - -1.727641 + - -0.786367 + - 0.0064 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -102.08825680120297 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.390285 + - -0.123182 + - 0.000497 + - - -0.095843 + - 0.129782 + - -0.002401 + - - -0.633625 + - 1.2064 + - -0.013376 + - - 1.921639 + - 0.827151 + - -0.008605 + - - 1.668461 + - -0.700664 + - 0.886702 + - - 1.668949 + - -0.71776 + - -0.874177 + - - -0.790878 + - -1.03407 + - 0.009141 + - - -1.727641 + - -0.786367 + - 0.0064 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -104.99826770451057 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.391003 + - -0.123021 + - 0.000497 + - - -0.093299 + - 0.130054 + - -0.002388 + - - -0.630555 + - 1.206491 + - -0.013281 + - - 1.921177 + - 0.826361 + - -0.008632 + - - 1.667008 + - -0.6992 + - 0.886416 + - - 1.667478 + - -0.71636 + - -0.873878 + - - -0.792036 + - -1.033733 + - 0.009064 + - - -1.729428 + - -0.789303 + - 0.006381 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -101.1638888361864 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3894780998 + - -0.120675616 + - -0.0001539995 + - - -0.0891363118 + - 0.1256596227 + - -0.0004639468 + - - -0.6280430734 + - 1.1987769296 + - 6.93554e-05 + - - 1.9150918567 + - 0.8283891963 + - -0.0147894692 + - - 1.6640015321 + - -0.6898761039 + - 0.8874832057 + - - 1.6617145242 + - -0.7175137624 + - -0.8699492901 + - - -0.7868594372 + - -1.0319233928 + - -0.0001007076 + - - -1.7236385565 + - -0.7857316645 + - 0.0012140487 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -103.6279617737807 + value: -101.96932391166693 class: ThermoData xyz_dict: coords: @@ -63,6 +765,60 @@ calculated_data: - H - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -98.12520897273686 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.387826 + - -0.122781 + - 0.000492 + - - -0.09087 + - 0.124925 + - -0.002328 + - - -0.624747 + - 1.198834 + - -0.013104 + - - 1.915937 + - 0.825878 + - -0.00878 + - - 1.662667 + - -0.697195 + - 0.885627 + - - 1.6631 + - -0.714622 + - -0.87295 + - - -0.788823 + - -1.02642 + - 0.008912 + - - -1.72374 + - -0.787331 + - 0.006311 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index e8acfd4774..3c190c5753 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -11,13 +11,781 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.89280570378605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2833604571 + - -0.610814849 + - -0.0016921747 + - - -3.4987e-06 + - 0.1845486109 + - -6.81906e-05 + - - 2.24882e-05 + - 1.3918699601 + - 1.29587e-05 + - - -1.2833840526 + - -0.610779009 + - 0.0016655549 + - - 2.1353112248 + - 0.0566567975 + - -0.0983428219 + - - 1.3636080623 + - -1.1754973452 + - 0.9298362784 + - - 1.2802703464 + - -1.3375175933 + - -0.8160957821 + - - -1.3628633763 + - -1.1771755614 + - -0.928875847 + - - -2.1354093369 + - 0.0568506119 + - 0.0965396128 + - - -1.2809342607 + - -1.3360051075 + - 0.8174037524 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.686308507124686 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2833604571 + - -0.610814849 + - -0.0016921747 + - - -3.4987e-06 + - 0.1845486109 + - -6.81906e-05 + - - 2.24882e-05 + - 1.3918699601 + - 1.29587e-05 + - - -1.2833840526 + - -0.610779009 + - 0.0016655549 + - - 2.1353112248 + - 0.0566567975 + - -0.0983428219 + - - 1.3636080623 + - -1.1754973452 + - 0.9298362784 + - - 1.2802703464 + - -1.3375175933 + - -0.8160957821 + - - -1.3628633763 + - -1.1771755614 + - -0.928875847 + - - -2.1354093369 + - 0.0568506119 + - 0.0965396128 + - - -1.2809342607 + - -1.3360051075 + - 0.8174037524 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.66116965609032 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2833604571 + - -0.610814849 + - -0.0016921747 + - - -3.4987e-06 + - 0.1845486109 + - -6.81906e-05 + - - 2.24882e-05 + - 1.3918699601 + - 1.29587e-05 + - - -1.2833840526 + - -0.610779009 + - 0.0016655549 + - - 2.1353112248 + - 0.0566567975 + - -0.0983428219 + - - 1.3636080623 + - -1.1754973452 + - 0.9298362784 + - - 1.2802703464 + - -1.3375175933 + - -0.8160957821 + - - -1.3628633763 + - -1.1771755614 + - -0.928875847 + - - -2.1354093369 + - 0.0568506119 + - 0.0965396128 + - - -1.2809342607 + - -1.3360051075 + - 0.8174037524 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.416952218838176 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2833604571 + - -0.610814849 + - -0.0016921747 + - - -3.4987e-06 + - 0.1845486109 + - -6.81906e-05 + - - 2.24882e-05 + - 1.3918699601 + - 1.29587e-05 + - - -1.2833840526 + - -0.610779009 + - 0.0016655549 + - - 2.1353112248 + - 0.0566567975 + - -0.0983428219 + - - 1.3636080623 + - -1.1754973452 + - 0.9298362784 + - - 1.2802703464 + - -1.3375175933 + - -0.8160957821 + - - -1.3628633763 + - -1.1771755614 + - -0.928875847 + - - -2.1354093369 + - 0.0568506119 + - 0.0965396128 + - - -1.2809342607 + - -1.3360051075 + - 0.8174037524 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.01352842035018 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.264975 + - -0.572627 + - 0.255396 + - - 0.04283 + - 0.076733 + - -0.360375 + - - 0.122998 + - 1.073552 + - -1.034948 + - - -1.285616 + - -0.595578 + - -0.081637 + - - 2.153467 + - 0.036633 + - 0.049577 + - - 1.134973 + - -0.69265 + - 1.342094 + - - 1.405243 + - -1.580918 + - -0.165503 + - - -2.084073 + - -0.084976 + - -0.63365 + - - -1.504064 + - -0.55992 + - 0.99748 + - - -1.250756 + - -1.658112 + - -0.368051 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.82672785376303 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.263275 + - -0.621573 + - 0.215385 + - - -0.009202 + - 0.181854 + - 0.084532 + - - -0.026428 + - 1.375763 + - 0.242738 + - - -1.258871 + - -0.595527 + - -0.255796 + - - 2.096164 + - 0.032954 + - 0.460658 + - - 1.147904 + - -1.381 + - 0.992279 + - - 1.469888 + - -1.149661 + - -0.718446 + - - -1.124935 + - -1.122868 + - -1.203201 + - - -2.110898 + - 0.076402 + - -0.325299 + - - -1.44692 + - -1.354199 + - 0.507525 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.25549804261289 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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-0.025903 + - - 1.324576 + - -1.254684 + - 0.86112 + - - 1.30347 + - -1.255651 + - -0.891804 + - - -1.324588 + - -1.25562 + - -0.860163 + - - -2.131542 + - 0.045505 + - 0.025429 + - - -1.30348 + - -1.254659 + - 0.892761 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.30610131479815 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.291448 + - -0.612372 + - -0.014879 + - - 1.0e-06 + - 0.1874 + - -0.00032 + - - 8.0e-06 + - 1.396531 + - -0.000993 + - - -1.291454 + - -0.612341 + - 0.01513 + - - 2.142948 + - 0.066448 + - -0.025176 + - - 1.348215 + - -1.262011 + - 0.864342 + - - 1.327759 + - -1.263034 + - -0.894426 + - - -1.348228 + - -1.262959 + - -0.863367 + - - -2.142947 + - 0.066499 + - 0.024671 + - - -1.327772 + - -1.262024 + - 0.895401 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.97300547840121 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.290033 + - -0.611012 + - -0.015088 + - - 1.0e-06 + - 0.192642 + - -0.000322 + - - 6.0e-06 + - 1.401303 + - -0.000995 + - - -1.290039 + - -0.610984 + - 0.015337 + - - 2.14756 + - 0.062511 + - -0.025793 + - - 1.343395 + - -1.263062 + - 0.864235 + - - 1.322471 + - -1.26441 + - -0.894429 + - - -1.343408 + - -1.264008 + - -0.863261 + - - -2.14756 + - 0.062559 + - 0.025296 + - - -1.322481 + - -1.263404 + - 0.895403 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.78182576656656 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.290033 + - -0.611012 + - -0.015088 + - - 1.0e-06 + - 0.192642 + - -0.000322 + - - 6.0e-06 + - 1.401303 + - -0.000995 + - - -1.290039 + - -0.610984 + - 0.015337 + - - 2.14756 + - 0.062511 + - -0.025793 + - - 1.343395 + - -1.263062 + - 0.864235 + - - 1.322471 + - -1.26441 + - -0.894429 + - - -1.343408 + - -1.264008 + - -0.863261 + - - -2.14756 + - 0.062559 + - 0.025296 + - - -1.322481 + - -1.263404 + - 0.895403 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.826475976822856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2837036049 + - -0.6108856746 + - -0.0018535794 + - - -3.617e-06 + - 0.1846509083 + - -6.12176e-05 + - - 2.30848e-05 + - 1.3913192421 + - 1.16776e-05 + - - -1.2837276517 + - -0.6108492521 + - 0.0018302182 + - - 2.1339720586 + - 0.0572435069 + - -0.108682368 + - - 1.3700779078 + - -1.1663062418 + - 0.9346823157 + - - 1.2777196861 + - -1.3449779995 + - -0.80949412 + - - -1.3693999999 + - -1.1678302255 + - -0.9338328028 + - - -2.1340702269 + - 0.0574392529 + - 0.1070495177 + - - -1.2783181207 + - -1.3436181188 + - 0.8106915096 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -52.53213452536403 + value: -51.22089585901134 class: ThermoData xyz_dict: coords: @@ -75,6 +843,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.20359989690561 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.263275 + - -0.621573 + - 0.215385 + - - -0.009202 + - 0.181854 + - 0.084532 + - - -0.026428 + - 1.375763 + - 0.242738 + - - -1.258871 + - -0.595527 + - -0.255796 + - - 2.096164 + - 0.032954 + - 0.460658 + - - 1.147904 + - -1.381 + - 0.992279 + - - 1.469888 + - -1.149661 + - -0.718446 + - - -1.124935 + - -1.122868 + - -1.203201 + - - -2.110898 + - 0.076402 + - -0.325299 + - - -1.44692 + - -1.354199 + - 0.507525 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index 2d1979d4af..c968c0c09a 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -11,13 +11,72 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.102773198289038 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3503377977 + - -0.360892956 + - -3.34865e-05 + - - -0.0829037713 + - 0.1201564657 + - -0.0001138942 + - - -0.3559311225 + - 1.3150885279 + - -4.4097e-06 + - - -1.1317653671 + - -0.8617892079 + - 4.0041e-06 + - - 2.0209505486 + - 0.495179887 + - -0.0044087048 + - - 1.5453517595 + - -0.9815741948 + - -0.877379942 + - - 1.5472218353 + - -0.9735430935 + - 0.8825705882 + - - -2.158616311 + - -0.5215130243 + - 0.0003460461 + - - -0.9214708089 + - -1.9241036081 + - -0.0002324498 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.805325105523812 + value: -7.054438632355896 class: ThermoData xyz_dict: coords: @@ -70,6 +129,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.933741580371789 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3503377977 + - -0.360892956 + - -3.34865e-05 + - - -0.0829037713 + - 0.1201564657 + - -0.0001138942 + - - -0.3559311225 + - 1.3150885279 + - -4.4097e-06 + - - -1.1317653671 + - -0.8617892079 + - 4.0041e-06 + - - 2.0209505486 + - 0.495179887 + - -0.0044087048 + - - 1.5453517595 + - -0.9815741948 + - -0.877379942 + - - 1.5472218353 + - -0.9735430935 + - 0.8825705882 + - - -2.158616311 + - -0.5215130243 + - 0.0003460461 + - - -0.9214708089 + - -1.9241036081 + - -0.0002324498 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index fe69a099d6..7dbe6e580e 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -8,13 +8,650 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.76862577209026 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3158069044 + - -0.9928961839 + - 7.45157e-05 + - - 0.4694065836 + - 0.2406599847 + - 0.0001738821 + - - 0.8273763156 + - 1.3649175973 + - -4.44606e-05 + - - -1.2854747323 + - -0.1479961468 + - -7.3867e-06 + - - 1.0824446778 + - -1.5881240173 + - -0.8818446864 + - - 2.3646420609 + - -0.7079140732 + - 0.0047286117 + - - 1.0756922572 + - -1.5939509957 + - 0.8761069464 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.117926103353376 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3158069044 + - -0.9928961839 + - 7.45157e-05 + - - 0.4694065836 + - 0.2406599847 + - 0.0001738821 + - - 0.8273763156 + - 1.3649175973 + - -4.44606e-05 + - - -1.2854747323 + - -0.1479961468 + - -7.3867e-06 + - - 1.0824446778 + - -1.5881240173 + - -0.8818446864 + - - 2.3646420609 + - -0.7079140732 + - 0.0047286117 + - - 1.0756922572 + - -1.5939509957 + - 0.8761069464 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.03346130357684 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3158069044 + - -0.9928961839 + - 7.45157e-05 + - - 0.4694065836 + - 0.2406599847 + - 0.0001738821 + - - 0.8273763156 + - 1.3649175973 + - -4.44606e-05 + - - -1.2854747323 + - -0.1479961468 + - -7.3867e-06 + - - 1.0824446778 + - -1.5881240173 + - -0.8818446864 + - - 2.3646420609 + - -0.7079140732 + - 0.0047286117 + - - 1.0756922572 + - -1.5939509957 + - 0.8761069464 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.19820198157815 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3158069044 + - -0.9928961839 + - 7.45157e-05 + - - 0.4694065836 + - 0.2406599847 + - 0.0001738821 + - - 0.8273763156 + - 1.3649175973 + - -4.44606e-05 + - - -1.2854747323 + - -0.1479961468 + - -7.3867e-06 + - - 1.0824446778 + - -1.5881240173 + - -0.8818446864 + - - 2.3646420609 + - -0.7079140732 + - 0.0047286117 + - - 1.0756922572 + - -1.5939509957 + - 0.8761069464 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.4504743389452 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.314402 + - -0.991779 + - -0.000128 + - - 0.466952 + - 0.245237 + - 0.000473 + - - 0.82963 + - 1.368735 + - 0.002896 + - - -1.293536 + - -0.147024 + - -0.003101 + - - 1.081273 + - -1.595878 + - -0.88805 + - - 2.373118 + - -0.705611 + - 0.00228 + - - 1.078056 + - -1.598983 + - 0.884818 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.39815770813404 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.315277 + - -0.99208 + - -0.000134 + - - 0.469246 + - 0.241562 + - 0.000481 + - - 0.828275 + - 1.362648 + - 0.002972 + - - -1.290526 + - -0.145964 + - -0.003187 + - - 1.08277 + - -1.590205 + - -0.881205 + - - 2.365142 + - -0.708078 + - 0.002173 + - - 1.079708 + - -1.593188 + - 0.878089 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.788189975641735 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.316905 + - -0.991768 + - -0.000132 + - - 0.47419 + - 0.245056 + - 0.000497 + - - 0.832053 + - 1.369115 + - 0.00299 + - - -1.302455 + - -0.152281 + - -0.003217 + - - 1.082059 + - -1.590355 + - -0.880472 + - - 2.368121 + - -0.711746 + - 0.002157 + - - 1.079021 + - -1.593325 + - 0.877364 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.58722041831585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.312385 + - -0.99722 + - -0.000147 + - - 0.470985 + - 0.245545 + - 0.000483 + - - 0.827715 + - 1.376062 + - 0.00298 + - - -1.288105 + - -0.151905 + - -0.003193 + - - 1.087097 + - -1.588711 + - -0.878214 + - - 2.355739 + - -0.71744 + - 0.002117 + - - 1.084076 + - -1.591635 + - 0.875161 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.90019414416615 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.318999 + - -0.99401 + - -0.000126 + - - 0.48171 + - 0.250345 + - 0.000513 + - - 0.831281 + - 1.375313 + - 0.002972 + - - -1.318319 + - -0.153716 + - -0.003227 + - - 1.083445 + - -1.592532 + - -0.88203 + - - 2.372356 + - -0.715194 + - 0.00215 + - - 1.080422 + - -1.59551 + - 0.878936 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.05383029308092 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.318043 + - -0.993395 + - -0.000128 + - - 0.478055 + - 0.250861 + - 0.000507 + - - 0.830315 + - 1.37734 + - 0.002992 + - - -1.309537 + - -0.155231 + - -0.003243 + - - 1.081536 + - -1.593445 + - -0.882573 + - - 2.372968 + - -0.715033 + - 0.002147 + - - 1.078516 + - -1.5964 + - 0.879486 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.58478563176415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.318043 + - -0.993395 + - -0.000128 + - - 0.478055 + - 0.250861 + - 0.000507 + - - 0.830315 + - 1.37734 + - 0.002992 + - - -1.309537 + - -0.155231 + - -0.003243 + - - 1.081536 + - -1.593445 + - -0.882573 + - - 2.372968 + - -0.715033 + - 0.002147 + - - 1.078516 + - -1.5964 + - 0.879486 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.00022772553949 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.318991 + - -0.994009 + - -0.000136 + - - 0.481729 + - 0.250359 + - 0.000527 + - - 0.831321 + - 1.375323 + - 0.003021 + - - -1.31831 + - -0.153695 + - -0.003251 + - - 1.083425 + - -1.592524 + - -0.882045 + - - 2.37236 + - -0.71524 + - 0.002159 + - - 1.080379 + - -1.595517 + - 0.878913 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.474958173546675 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.314846539 + - -0.9933853663 + - 7.33719e-05 + - - 0.4687914735 + - 0.240796424 + - 0.0001736094 + - - 0.8286608537 + - 1.3641960252 + - -4.4274e-05 + - - -1.2853623024 + - -0.1474624596 + - -7.519e-06 + - - 1.0814918982 + - -1.5883565335 + - -0.8819677182 + - - 2.3637798888 + - -0.7086679657 + - 0.0047036376 + - - 1.0747724488 + - -1.5941482358 + - 0.8762642071 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -59.17870625967523 + value: -57.41437834869189 class: ThermoData xyz_dict: coords: @@ -57,6 +694,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.80252127370434 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.315277 + - -0.99208 + - -0.000134 + - - 0.469246 + - 0.241562 + - 0.000481 + - - 0.828275 + - 1.362648 + - 0.002972 + - - -1.290526 + - -0.145964 + - -0.003187 + - - 1.08277 + - -1.590205 + - -0.881205 + - - 2.365142 + - -0.708078 + - 0.002173 + - - 1.079708 + - -1.593188 + - 0.878089 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index 9ce58d78a7..352642de32 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -8,13 +8,321 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.826808022590428 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1647236343 + - -0.0982583775 + - 1.8977e-06 + - - -0.2472651951 + - 0.4321836987 + - 3.81e-06 + - - -1.2538437061 + - -0.174105128 + - -8.602e-07 + - - 1.6785343483 + - 0.2895026399 + - -0.8783372227 + - - 1.1688260985 + - -1.189918213 + - 0.0001213027 + - - 1.6786385671 + - 0.2897046704 + - 0.8781885552 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.839873601479356 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1647236343 + - -0.0982583775 + - 1.8977e-06 + - - -0.2472651951 + - 0.4321836987 + - 3.81e-06 + - - -1.2538437061 + - -0.174105128 + - -8.602e-07 + - - 1.6785343483 + - 0.2895026399 + - -0.8783372227 + - - 1.1688260985 + - -1.189918213 + - 0.0001213027 + - - 1.6786385671 + - 0.2897046704 + - 0.8781885552 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.897461325893441 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1647236343 + - -0.0982583775 + - 1.8977e-06 + - - -0.2472651951 + - 0.4321836987 + - 3.81e-06 + - - -1.2538437061 + - -0.174105128 + - -8.602e-07 + - - 1.6785343483 + - 0.2895026399 + - -0.8783372227 + - - 1.1688260985 + - -1.189918213 + - 0.0001213027 + - - 1.6786385671 + - 0.2897046704 + - 0.8781885552 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.8777122582979036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1647236343 + - -0.0982583775 + - 1.8977e-06 + - - -0.2472651951 + - 0.4321836987 + - 3.81e-06 + - - -1.2538437061 + - -0.174105128 + - -8.602e-07 + - - 1.6785343483 + - 0.2895026399 + - -0.8783372227 + - - 1.1688260985 + - -1.189918213 + - 0.0001213027 + - - 1.6786385671 + - 0.2897046704 + - 0.8781885552 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.415173435006353 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.160572 + - -0.097974 + - -9.0e-06 + - - -0.249737 + - 0.431195 + - -3.1e-05 + - - -1.263592 + - -0.170365 + - 4.2e-05 + - - 1.683328 + - 0.292764 + - -0.884677 + - - 1.175665 + - -1.199472 + - 0.000112 + - - 1.68338 + - 0.292962 + - 0.88454 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.5167385747833264 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.16447 + - -0.098395 + - -4.0e-06 + - - -0.2525 + - 0.434961 + - -1.6e-05 + - - -1.263551 + - -0.173552 + - 2.2e-05 + - - 1.683037 + - 0.289431 + - -0.879584 + - - 1.175047 + - -1.192966 + - 0.000116 + - - 1.683112 + - 0.28963 + - 0.879442 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.6196837571322481 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1644998685 + - -0.0985623162 + - 2.0425e-06 + - - -0.2480007044 + - 0.4342794631 + - 3.9874e-06 + - - -1.2529229676 + - -0.1750996094 + - -9.015e-07 + - - 1.6788785851 + - 0.2881736871 + - -0.8784569779 + - - 1.1665196187 + - -1.1900713552 + - 0.0001309282 + - - 1.6789905527 + - 0.288391662 + - 0.8782970822 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.47842677342932 + value: -1.9697034562354367 class: ThermoData xyz_dict: coords: @@ -52,6 +360,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.32107640344616856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.163009 + - -0.099256 + - -1.2e-05 + - - -0.247042 + - 0.430243 + - -3.9e-05 + - - -1.256469 + - -0.170179 + - 5.1e-05 + - - 1.677784 + - 0.289765 + - -0.878744 + - - 1.17451 + - -1.191423 + - 0.000109 + - - 1.677822 + - 0.28996 + - 0.878612 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index 9a229a2974..4e96958e75 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -5,13 +5,455 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.27354554488152 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 3.3443e-06 + - 0.597758051 + - - -0.0 + - -3.3443e-06 + - -0.597758051 + - - -1.0e-10 + - -7.2204e-06 + - 1.6611893439 + - - 1.0e-10 + - 7.2204e-06 + - -1.6611893439 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.626172689878814 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 3.3443e-06 + - 0.597758051 + - - -0.0 + - -3.3443e-06 + - -0.597758051 + - - -1.0e-10 + - -7.2204e-06 + - 1.6611893439 + - - 1.0e-10 + - 7.2204e-06 + - -1.6611893439 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.7117482666365 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 3.3443e-06 + - 0.597758051 + - - -0.0 + - -3.3443e-06 + - -0.597758051 + - - -1.0e-10 + - -7.2204e-06 + - 1.6611893439 + - - 1.0e-10 + - 7.2204e-06 + - -1.6611893439 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.80516624866412 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 3.3443e-06 + - 0.597758051 + - - -0.0 + - -3.3443e-06 + - -0.597758051 + - - -1.0e-10 + - -7.2204e-06 + - 1.6611893439 + - - 1.0e-10 + - 7.2204e-06 + - -1.6611893439 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.010376825902135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -2.0e-06 + - 0.603393 + - - 0.0 + - 2.0e-06 + - -0.603393 + - - 0.0 + - -5.0e-06 + - 1.677976 + - - 0.0 + - 5.0e-06 + - -1.677976 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.12889697745056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.59732 + - - 0.0 + - 0.0 + - -0.59732 + - - 0.0 + - 0.0 + - 1.661335 + - - 0.0 + - 0.0 + - -1.661335 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.35102639329757 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.598396 + - - 0.0 + - 0.0 + - -0.598396 + - - 0.0 + - 0.0 + - 1.661072 + - - 0.0 + - 0.0 + - -1.661072 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.931540165210144 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -2.0e-06 + - 0.593756 + - - 0.0 + - 2.0e-06 + - -0.593756 + - - -0.0 + - -5.0e-06 + - 1.644626 + - - -0.0 + - 5.0e-06 + - -1.644626 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.557157086411124 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.599071 + - - 0.0 + - -0.0 + - -0.599071 + - - 0.0 + - -0.0 + - 1.661919 + - - 0.0 + - -0.0 + - -1.661919 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.28263986017512 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -2.0e-06 + - 0.599453 + - - 0.0 + - 2.0e-06 + - -0.599453 + - - -0.0 + - -5.0e-06 + - 1.661627 + - - -0.0 + - 5.0e-06 + - -1.661627 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.350601078377494 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -2.0e-06 + - 0.599453 + - - 0.0 + - 2.0e-06 + - -0.599453 + - - -0.0 + - -5.0e-06 + - 1.661627 + - - -0.0 + - 5.0e-06 + - -1.661627 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.93044530840653 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.0e-06 + - 0.59907 + - - 0.0 + - 1.0e-06 + - -0.59907 + - - -0.0 + - -6.0e-06 + - 1.661919 + - - -0.0 + - 6.0e-06 + - -1.661919 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.461114913811606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 6.43e-08 + - 2.3e-09 + - 0.5976877139 + - - -3.69e-08 + - -3.05e-08 + - -0.5976877223 + - - -1.913e-07 + - 4.91e-08 + - 1.6610622379 + - - 2.72e-08 + - 1.2e-07 + - -1.6610621878 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.37374507612324 + value: 57.73600104789276 class: ThermoData xyz_dict: coords: @@ -39,6 +481,40 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.74094245511086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.59732 + - - 0.0 + - 0.0 + - -0.59732 + - - 0.0 + - 0.0 + - 1.661335 + - - 0.0 + - 0.0 + - -1.661335 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index 67e0f5d55e..72b0a1c09e 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -27,13 +27,1741 @@ adjacency_list: | 25 H u0 p0 c0 {10,S} 26 H u0 p0 c0 {10,S} calculated_data: + ? 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H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.056203073984125 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.444678 + - 1.021364 + - - 0.0 + - -0.000118 + - 1.535334 + - - 1.250954 + - 0.722316 + - 1.02147 + - - 1.253702 + - 0.723868 + - -0.511824 + - - 1.251102 + - -0.722254 + - -1.021359 + - - 0.0 + - -1.447649 + - -0.511936 + - - -1.251102 + - -0.722254 + - -1.021359 + - - -1.253702 + - 0.723868 + - -0.511824 + - - -1.250954 + - 0.722316 + - 1.02147 + - - 0.0 + - 1.444527 + - -1.021527 + - - -0.880278 + - -1.975423 + - 1.396664 + - - 0.880278 + - -1.975423 + - 1.396664 + - - 0.0 + - -0.000172 + - 2.628264 + - - 2.150814 + - 0.225507 + - 1.396798 + - - 1.270306 + - 1.750026 + - 1.396793 + - - 2.146074 + - 1.239091 + - -0.8761 + - - 1.270862 + - -0.733567 + - -2.115397 + - - 2.15081 + - -1.241749 + - -0.677741 + - 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.04254754423743 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.624e-07 + - -1.829e-07 + - 1.3001794078 + - - 3.1791e-06 + - 2.5926e-06 + - 6.7e-09 + - - -2.966e-07 + - -6.324e-07 + - -1.3001793955 + - - 0.9285438195 + - -0.0 + - 1.8566360397 + - - -0.9285518216 + - -4.1375e-06 + - 1.8566255608 + - - -2.205e-07 + - -0.9285510353 + - -1.8566265804 + - - -4.4979e-06 + - 0.9285445086 + - -1.8566351338 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.55798987300646 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.624e-07 + - -1.829e-07 + - 1.3001794078 + - - 3.1791e-06 + - 2.5926e-06 + - 6.7e-09 + - - -2.966e-07 + - -6.324e-07 + - -1.3001793955 + - - 0.9285438195 + - -0.0 + - 1.8566360397 + - - -0.9285518216 + - -4.1375e-06 + - 1.8566255608 + - - -2.205e-07 + - -0.9285510353 + - -1.8566265804 + - - -4.4979e-06 + - 0.9285445086 + - -1.8566351338 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.76598781760423 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.624e-07 + - -1.829e-07 + - 1.3001794078 + - - 3.1791e-06 + - 2.5926e-06 + - 6.7e-09 + - - -2.966e-07 + - -6.324e-07 + - -1.3001793955 + - - 0.9285438195 + - -0.0 + - 1.8566360397 + - - -0.9285518216 + - -4.1375e-06 + - 1.8566255608 + - - -2.205e-07 + - -0.9285510353 + - -1.8566265804 + - - -4.4979e-06 + - 0.9285445086 + - -1.8566351338 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.587439561292996 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.0e-06 + - 0.0 + - 1.30769 + - - -2.0e-06 + - -1.0e-06 + - 0.0 + - - 0.0 + - -2.0e-06 + - -1.30769 + - - 0.937281 + - 2.0e-06 + - 1.87213 + - - -0.937288 + - -2.0e-06 + - 1.872128 + - - 2.0e-06 + - -0.937287 + - -1.872129 + - - -2.0e-06 + - 0.937282 + - -1.87213 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.930712767757036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.0e-06 + - 0.0 + - 1.298668 + - - -2.0e-06 + - -1.0e-06 + - 0.0 + - - 0.0 + - -2.0e-06 + - -1.298668 + - - 0.928429 + - 2.0e-06 + - 1.857091 + - - -0.928436 + - -1.0e-06 + - 1.85709 + - - 2.0e-06 + - -0.928435 + - -1.85709 + - - -1.0e-06 + - 0.92843 + - -1.857091 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.40862087552458 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 4.0e-06 + - 1.30015 + - - 2.1e-05 + - 1.0e-06 + - 0.0 + - - 1.4e-05 + - -2.0e-06 + - -1.30015 + - - 0.926271 + - -1.2e-05 + - 1.863194 + - - -0.926286 + - 6.0e-06 + - 1.863167 + - - -2.0e-06 + - -0.926282 + - -1.863179 + - - -2.8e-05 + - 0.926275 + - -1.863183 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.89836319254395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.0e-06 + - -0.0 + - 1.292098 + - - -2.0e-06 + - -1.0e-06 + - -0.0 + - - -0.0 + - -2.0e-06 + - -1.292098 + - - 0.917579 + - 2.0e-06 + - 1.850211 + - - -0.917585 + - -2.0e-06 + - 1.85021 + - - 2.0e-06 + - -0.917584 + - -1.85021 + - - -2.0e-06 + - 0.917579 + - -1.850211 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.88865552012922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.0e-06 + - -0.0 + - 1.302447 + - - -2.0e-06 + - -1.0e-06 + - -0.0 + - - -0.0 + - -2.0e-06 + - -1.302447 + - - 0.927217 + - 2.0e-06 + - 1.866944 + - - -0.927223 + - -2.0e-06 + - 1.866943 + - - 2.0e-06 + - -0.927223 + - -1.866943 + - - -2.0e-06 + - 0.927218 + - -1.866944 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.95219174865042 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.0e-06 + - -0.0 + - 1.301399 + - - -2.0e-06 + - -1.0e-06 + - -0.0 + - - -0.0 + - -2.0e-06 + - -1.301399 + - - 0.92581 + - 2.0e-06 + - 1.869432 + - - -0.925817 + - -2.0e-06 + - 1.86943 + - - 2.0e-06 + - -0.925816 + - -1.869431 + - - -2.0e-06 + - 0.925811 + - -1.869432 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.304965540623684 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.0e-06 + - -0.0 + - 1.301399 + - - -2.0e-06 + - -1.0e-06 + - -0.0 + - - -0.0 + - -2.0e-06 + - -1.301399 + - - 0.92581 + - 2.0e-06 + - 1.869432 + - - -0.925817 + - -2.0e-06 + - 1.86943 + - - 2.0e-06 + - -0.925816 + - -1.869431 + - - -2.0e-06 + - 0.925811 + - -1.869432 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.39947509105319 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 2.0e-06 + - 1.302446 + - - 2.4e-05 + - -1.0e-06 + - -0.0 + - - -5.0e-06 + - -4.0e-06 + - -1.302446 + - - 0.92721 + - 7.0e-06 + - 1.866959 + - - -0.92723 + - -3.0e-06 + - 1.866927 + - - -6.0e-06 + - -0.927225 + - -1.866941 + - - -4.0e-06 + - 0.927215 + - -1.866945 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.22569949348301 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.867e-07 + - -2.064e-07 + - 1.3000852396 + - - 2.873e-06 + - 2.7918e-06 + - 7.1e-09 + - - -2.748e-07 + - -6.79e-07 + - -1.3000852278 + - - 0.9284004166 + - 0.0 + - 1.8567460165 + - - -0.9284076542 + - -4.4063e-06 + - 1.8567365433 + - - 1.831e-07 + - -0.9284075061 + - -1.8567367252 + - - -4.4144e-06 + - 0.928400474 + - -1.8567459474 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.430210394524806 + value: 46.035287193384335 class: ThermoData xyz_dict: coords: @@ -57,6 +694,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.86270972340317 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.0e-06 + - 0.0 + - 1.298668 + - - -2.0e-06 + - -1.0e-06 + - 0.0 + - - 0.0 + - -2.0e-06 + - -1.298668 + - - 0.928429 + - 2.0e-06 + - 1.857091 + - - -0.928436 + - -1.0e-06 + - 1.85709 + - - 2.0e-06 + - -0.928435 + - -1.85709 + - - -1.0e-06 + - 0.92843 + - -1.857091 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index 75b18ced11..80370c938b 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -10,13 +10,715 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.374359115871506 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2184530511 + - 0.0 + - 0.1968885009 + - - 0.0 + - 0.0 + - -0.4463600507 + - - -1.2184530511 + - -1.89e-08 + - 0.1968885009 + - - 1.2733676725 + - 0.0 + - 1.2780953597 + - - 2.1473381663 + - 0.0 + - -0.3542461414 + - - 0.0 + - 0.0 + - -1.5321994746 + - - -2.1473381663 + - 2.619e-07 + - -0.3542461414 + - - -1.2733676725 + - -2.094e-07 + - 1.2780953597 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.5244207368975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2184530511 + - 0.0 + - 0.1968885009 + - - 0.0 + - 0.0 + - -0.4463600507 + - - -1.2184530511 + - -1.89e-08 + - 0.1968885009 + - - 1.2733676725 + - 0.0 + - 1.2780953597 + - - 2.1473381663 + - 0.0 + - -0.3542461414 + - - 0.0 + - 0.0 + - -1.5321994746 + - - -2.1473381663 + - 2.619e-07 + - -0.3542461414 + - - -1.2733676725 + - -2.094e-07 + - 1.2780953597 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.51530921168798 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2184530511 + - 0.0 + - 0.1968885009 + - - 0.0 + - 0.0 + - -0.4463600507 + - - -1.2184530511 + - -1.89e-08 + - 0.1968885009 + - - 1.2733676725 + - 0.0 + - 1.2780953597 + - - 2.1473381663 + - 0.0 + - -0.3542461414 + - - 0.0 + - 0.0 + - -1.5321994746 + - - -2.1473381663 + - 2.619e-07 + - -0.3542461414 + - - -1.2733676725 + - -2.094e-07 + - 1.2780953597 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.56316095515303 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2184530511 + - 0.0 + - 0.1968885009 + - - 0.0 + - 0.0 + - -0.4463600507 + - - -1.2184530511 + - -1.89e-08 + - 0.1968885009 + - - 1.2733676725 + - 0.0 + - 1.2780953597 + - - 2.1473381663 + - 0.0 + - -0.3542461414 + - - 0.0 + - 0.0 + - -1.5321994746 + - - -2.1473381663 + - 2.619e-07 + - -0.3542461414 + - - -1.2733676725 + - -2.094e-07 + - 1.2780953597 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.862448966056284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.22881 + - 0.0 + - 0.19794 + - - 0.0 + - 0.0 + - -0.442629 + - - -1.22881 + - 0.0 + - 0.19794 + - - 1.294404 + - 0.0 + - 1.289761 + - - 2.163783 + - 0.0 + - -0.365446 + - - 0.0 + - 0.0 + - -1.538966 + - - -2.163783 + - 0.0 + - -0.365446 + - - -1.294404 + - 0.0 + - 1.289761 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.619917566799494 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.220323 + - 0.0 + - 0.196892 + - - 0.0 + - 0.0 + - -0.442433 + - - -1.220323 + - 0.0 + - 0.196892 + - - 1.281931 + - 0.0 + - 1.278541 + - - 2.147951 + - 0.0 + - -0.358379 + - - 0.0 + - 0.0 + - -1.528759 + - - -2.147951 + - 0.0 + - -0.358379 + - - -1.281931 + - 0.0 + - 1.278541 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.52906539001529 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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C + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.446137475635986 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.227455 + - -0.0 + - 0.197233 + - - 0.0 + - 0.0 + - -0.440043 + - - -1.227455 + - -0.0 + - 0.197233 + - - 1.29608 + - -0.0 + - 1.279694 + - - 2.154657 + - 0.0 + - -0.361299 + - - 0.0 + - 0.0 + - -1.528297 + - - -2.154657 + - 0.0 + - -0.361299 + - - -1.29608 + - -0.0 + - 1.279694 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.263105082283545 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.227539 + - -0.0 + - 0.19627 + - - -0.0 + - 0.0 + - -0.439531 + - - -1.227539 + - 0.0 + - 0.19627 + - - 1.297426 + - -0.0 + - 1.279444 + - - 2.156815 + - -0.0 + - -0.360147 + - - 0.0 + - 0.0 + - -1.528687 + - - -2.156815 + - 0.0 + - -0.360147 + - - -1.297426 + - -0.0 + - 1.279444 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.4758339268153 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.227539 + - -0.0 + - 0.19627 + - - -0.0 + - 0.0 + - -0.439531 + - - -1.227539 + - 0.0 + - 0.19627 + - - 1.297426 + - -0.0 + - 1.279444 + - - 2.156815 + - -0.0 + - -0.360147 + - - 0.0 + - 0.0 + - -1.528687 + - - -2.156815 + - 0.0 + - -0.360147 + - - -1.297426 + - -0.0 + - 1.279444 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.86831481264622 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.227457 + - -0.0 + - 0.197233 + - - -0.0 + - 0.0 + - -0.44004 + - - -1.227457 + - 0.0 + - 0.197233 + - - 1.296079 + - -0.0 + - 1.279695 + - - 2.154654 + - -0.0 + - -0.361303 + - - 0.0 + - 0.0 + - -1.528294 + - - -2.154654 + - 0.0 + - -0.361303 + - - -1.296079 + - -0.0 + - 1.279695 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.16695321997853 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.218441391 + - 0.0 + - 0.1968269506 + - - 0.0 + - 0.0 + - -0.4462359072 + - - -1.218441391 + - -1.81e-08 + - 0.1968269506 + - - 1.2734689 + - 0.0 + - 1.2779799697 + - - 2.1473669461 + - 0.0 + - -0.3541808937 + - - 0.0 + - 0.0 + - -1.5321069782 + - - -2.1473669461 + - 1.97e-07 + - -0.3541808937 + - - -1.2734689 + - -5.95e-08 + - 1.2779799697 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.126695089627106 + value: 41.28937117879567 class: ThermoData xyz_dict: coords: @@ -64,6 +766,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.370724141397076 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.220323 + - 0.0 + - 0.196892 + - - 0.0 + - 0.0 + - -0.442433 + - - -1.220323 + - 0.0 + - 0.196892 + - - 1.281931 + - 0.0 + - 1.278541 + - - 2.147951 + - 0.0 + - -0.358379 + - - 0.0 + - 0.0 + - -1.528759 + - - -2.147951 + - 0.0 + - -0.358379 + - - -1.281931 + - 0.0 + - 1.278541 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index f55803401c..3d9bc0e5cf 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -5,13 +5,390 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.820116568077346 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1412772202 + - - -0.8041943049 + - -0.0 + - -0.4944702708 + - - 0.8041943049 + - 0.0 + - -0.4944702708 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.13080993814173 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1412772202 + - - -0.8041943049 + - -0.0 + - -0.4944702708 + - - 0.8041943049 + - 0.0 + - -0.4944702708 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.92728632143099 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1412772202 + - - -0.8041943049 + - -0.0 + - -0.4944702708 + - - 0.8041943049 + - 0.0 + - -0.4944702708 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.08766164244785 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1412772202 + - - -0.8041943049 + - -0.0 + - -0.4944702708 + - - 0.8041943049 + - 0.0 + - -0.4944702708 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.533456606411995 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.152532 + - - -0.801267 + - 0.0 + - -0.500098 + - - 0.801267 + - 0.0 + - -0.500098 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.548498362471946 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.140766 + - - -0.80499 + - 0.0 + - -0.494214 + - - 0.80499 + - 0.0 + - -0.494214 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.270749560602184 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.143062 + - - -0.806223 + - 0.0 + - -0.495362 + - - 0.806223 + - 0.0 + - -0.495362 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.74047629764429 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.129182 + - - -0.819284 + - -0.0 + - -0.488423 + - - 0.819284 + - -0.0 + - -0.488423 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.13084208492298 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.149312 + - - -0.801984 + - 0.0 + - -0.498488 + - - 0.801984 + - -0.0 + - -0.498488 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.20237428257418 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.150493 + - - -0.800994 + - -0.0 + - -0.499078 + - - 0.800994 + - -0.0 + - -0.499078 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.99529494560102 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.150493 + - - -0.800994 + - -0.0 + - -0.499078 + - - 0.800994 + - -0.0 + - -0.499078 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.82394540123981 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.149311 + - - -0.801991 + - -0.0 + - -0.498487 + - - 0.801991 + - -0.0 + - -0.498487 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.76310281138386 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1413637241 + - - -0.8042031521 + - -0.0 + - -0.4947730342 + - - 0.8042031521 + - 0.0 + - -0.4947730342 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.35608494965996 + value: 43.62840495684717 class: ThermoData xyz_dict: coords: @@ -34,6 +411,35 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.41184454960997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.140766 + - - -0.80499 + - 0.0 + - -0.494214 + - - 0.80499 + - 0.0 + - -0.494214 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index 00794d3194..06bcc6e606 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -8,13 +8,541 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.44389383613887 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7252541279 + - 0.0695045682 + - 0.0 + - - 0.6532017699 + - -0.090956344 + - 0.0 + - - -1.2421913338 + - -0.0989357727 + - 0.9315507448 + - - -1.2421913338 + - -0.0989357727 + - -0.9315507448 + - - 1.1317473038 + - 0.2087684883 + - -0.8343420245 + - - 1.1317473038 + - 0.2087684883 + - 0.8343420245 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.764065944019215 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7252541279 + - 0.0695045682 + - 0.0 + - - 0.6532017699 + - -0.090956344 + - 0.0 + - - -1.2421913338 + - -0.0989357727 + - 0.9315507448 + - - -1.2421913338 + - -0.0989357727 + - -0.9315507448 + - - 1.1317473038 + - 0.2087684883 + - -0.8343420245 + - - 1.1317473038 + - 0.2087684883 + - 0.8343420245 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.898154560246205 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7252541279 + - 0.0695045682 + - 0.0 + - - 0.6532017699 + - -0.090956344 + - 0.0 + - - -1.2421913338 + - -0.0989357727 + - 0.9315507448 + - - -1.2421913338 + - -0.0989357727 + - -0.9315507448 + - - 1.1317473038 + - 0.2087684883 + - -0.8343420245 + - - 1.1317473038 + - 0.2087684883 + - 0.8343420245 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.914599222807134 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7252541279 + - 0.0695045682 + - 0.0 + - - 0.6532017699 + - -0.090956344 + - 0.0 + - - -1.2421913338 + - -0.0989357727 + - 0.9315507448 + - - -1.2421913338 + - -0.0989357727 + - -0.9315507448 + - - 1.1317473038 + - 0.2087684883 + - -0.8343420245 + - - 1.1317473038 + - 0.2087684883 + - 0.8343420245 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.07918760174299 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.724296 + - 0.101209 + - 0.0 + - - 0.651676 + - -0.098742 + - 0.0 + - - -1.246774 + - -0.111223 + - 0.935975 + - - -1.246774 + - -0.111223 + - -0.935975 + - - 1.136614 + - 0.209097 + - -0.835985 + - - 1.136614 + - 0.209097 + - 0.835985 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.11105211402233 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.724855 + - 0.087663 + - 0.0 + - - 0.651629 + - -0.091584 + - 0.0 + - - -1.240459 + - -0.105838 + - 0.929964 + - - -1.240459 + - -0.105838 + - -0.929964 + - - 1.130602 + - 0.206905 + - -0.833553 + - - 1.130602 + - 0.206905 + - 0.833553 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.17765634524348 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.727262 + - 0.086599 + - 0.0 + - - 0.652532 + - -0.092704 + - 0.0 + - - -1.242726 + - -0.10562 + - 0.929685 + - - -1.242726 + - -0.10562 + - -0.929685 + - - 1.133621 + - 0.207779 + - -0.834334 + - - 1.133621 + - 0.207779 + - 0.834334 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.091667900035965 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.745277 + - 0.110897 + - 0.0 + - - 0.65246 + - -0.027884 + - -0.0 + - - -1.247407 + - -0.122751 + - 0.919458 + - - -1.247407 + - -0.122751 + - -0.919458 + - - 1.147346 + - 0.180351 + - -0.841071 + - - 1.147346 + - 0.180351 + - 0.841071 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.45665431423163 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.727809 + - 0.100385 + - -0.0 + - - 0.654592 + - -0.104263 + - 0.0 + - - -1.243566 + - -0.109837 + - 0.928649 + - - -1.243566 + - -0.109837 + - -0.928649 + - - 1.133705 + - 0.210883 + - -0.832802 + - - 1.133705 + - 0.210883 + - 0.832802 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.53930098727999 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.726537 + - 0.108522 + - -0.0 + - - 0.653837 + - -0.112841 + - 0.0 + - - -1.24203 + - -0.111971 + - 0.928388 + - - -1.24203 + - -0.111971 + - -0.928388 + - - 1.13191 + - 0.213238 + - -0.829536 + - - 1.13191 + - 0.213238 + - 0.829536 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.221325897984116 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.726537 + - 0.108522 + - -0.0 + - - 0.653837 + - -0.112841 + - 0.0 + - - -1.24203 + - -0.111971 + - 0.928388 + - - -1.24203 + - -0.111971 + - -0.928388 + - - 1.13191 + - 0.213238 + - -0.829536 + - - 1.13191 + - 0.213238 + - 0.829536 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.21682368163301 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7252772503 + - 0.0719574206 + - 0.0 + - - 0.653759911 + - -0.0931443339 + - 0.0 + - - -1.2413008003 + - -0.1035152001 + - 0.931057427 + - - -1.2413008003 + - -0.1035152001 + - -0.931057427 + - - 1.1289727846 + - 0.2136480645 + - -0.8338006589 + - - 1.1289727846 + - 0.2136480645 + - 0.8338006589 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.27690308377766 + value: 33.795599566032955 class: ThermoData xyz_dict: coords: @@ -52,6 +580,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.41560629261007 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.724855 + - 0.087663 + - 0.0 + - - 0.651629 + - -0.091584 + - 0.0 + - - -1.240459 + - -0.105838 + - 0.929964 + - - -1.240459 + - -0.105838 + - -0.929964 + - - 1.130602 + - 0.206905 + - -0.833553 + - - 1.130602 + - 0.206905 + - 0.833553 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index e459ec73a3..d75458d6c1 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -7,13 +7,585 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 179.67154495732512 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6721138574 + - - 0.0 + - 0.0 + - -0.5977604391 + - - 0.9421579054 + - 0.0 + - 1.2078466247 + - - -0.9421579054 + - -4.59e-08 + - 1.2078466247 + - - -0.8654154089 + - 0.0 + - -1.1320265498 + - - 0.8654154089 + - -6.05e-08 + - -1.1320265498 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 180.0197052778036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6721138574 + - - 0.0 + - 0.0 + - -0.5977604391 + - - 0.9421579054 + - 0.0 + - 1.2078466247 + - - -0.9421579054 + - -4.59e-08 + - 1.2078466247 + - - -0.8654154089 + - 0.0 + - -1.1320265498 + - - 0.8654154089 + - -6.05e-08 + - -1.1320265498 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 179.87375713738643 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6721138574 + - - 0.0 + - 0.0 + - -0.5977604391 + - - 0.9421579054 + - 0.0 + - 1.2078466247 + - - -0.9421579054 + - -4.59e-08 + - 1.2078466247 + - - -0.8654154089 + - 0.0 + - -1.1320265498 + - - 0.8654154089 + - -6.05e-08 + - -1.1320265498 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 179.98249937685648 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6721138574 + - - 0.0 + - 0.0 + - -0.5977604391 + - - 0.9421579054 + - 0.0 + - 1.2078466247 + - - -0.9421579054 + - -4.59e-08 + - 1.2078466247 + - - -0.8654154089 + - 0.0 + - -1.1320265498 + - - 0.8654154089 + - -6.05e-08 + - -1.1320265498 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 178.4002414877776 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.67345 + - - 0.0 + - 0.0 + - -0.600535 + - - 0.950728 + - 0.0 + - 1.217752 + - - -0.950728 + - 0.0 + - 1.217752 + - - -0.870237 + - 0.0 + - -1.141212 + - - 0.870237 + - 0.0 + - -1.141212 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 178.5972460352665 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.670909 + - - 0.0 + - 0.0 + - -0.597604 + - - 0.942565 + - 0.0 + - 1.208229 + - - -0.942565 + - 0.0 + - 1.208229 + - - -0.864236 + - 0.0 + - -1.131884 + - - 0.864236 + - 0.0 + - -1.131884 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 178.9147734569558 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.67299 + - - 0.0 + - 0.0 + - -0.598301 + - - 0.94182 + - 0.0 + - 1.210956 + - - -0.94182 + - 0.0 + - 1.210956 + - - -0.865374 + - 0.0 + - -1.135304 + - - 0.865374 + - 0.0 + - -1.135304 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 181.02709136409797 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.671077 + - - -0.0 + - -0.0 + - -0.59637 + - - 0.926493 + - -0.0 + - 1.210712 + - - -0.926493 + - -0.0 + - 1.210712 + - - -0.854691 + - -0.0 + - -1.135069 + - - 0.854691 + - -0.0 + - -1.135069 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 179.51381718527486 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.674918 + - - 0.0 + - -0.0 + - -0.600086 + - - 0.94295 + - 0.0 + - 1.213617 + - - -0.94295 + - -0.0 + - 1.213617 + - - -0.866705 + - -0.0 + - -1.138036 + - - 0.866705 + - 0.0 + - -1.138036 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 182.24086147285774 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.674918 + - - -0.0 + - -0.0 + - -0.600157 + - - 0.944163 + - -0.0 + - 1.214143 + - - -0.944163 + - -0.0 + - 1.214143 + - - -0.865663 + - -0.0 + - -1.138526 + - - 0.865663 + - -0.0 + - -1.138526 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 183.17953777983917 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.674918 + - - -0.0 + - -0.0 + - -0.600157 + - - 0.944163 + - -0.0 + - 1.214143 + - - -0.944163 + - -0.0 + - 1.214143 + - - -0.865663 + - -0.0 + - -1.138526 + - - 0.865663 + - -0.0 + - -1.138526 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 179.57060536851586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.674891 + - - -0.0 + - -0.0 + - -0.600108 + - - 0.942923 + - -0.0 + - 1.213643 + - - -0.942923 + - -0.0 + - 1.213643 + - - -0.866716 + - -0.0 + - -1.138037 + - - 0.866716 + - -0.0 + - -1.138037 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 176.80246707662334 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6720832691 + - - 0.0 + - 0.0 + - -0.5977408435 + - - 0.9420975394 + - 0.0 + - 1.2078822491 + - - -0.9420975394 + - -4.49e-08 + - 1.2078822491 + - - -0.8653598168 + - 0.0 + - -1.1320389971 + - - 0.8653598168 + - -4.17e-08 + - -1.1320389971 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 176.75846850070795 + value: 177.28206112378788 class: ThermoData xyz_dict: coords: @@ -51,6 +623,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 176.8318757497119 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.670909 + - - 0.0 + - 0.0 + - -0.597604 + - - 0.942565 + - 0.0 + - 1.208229 + - - -0.942565 + - 0.0 + - 1.208229 + - - -0.864236 + - 0.0 + - -1.131884 + - - 0.864236 + - 0.0 + - -1.131884 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index 5810b1ebf4..152698c72c 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -5,13 +5,421 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.9567831428926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.49741e-05 + - 3.0676e-05 + - -0.1128768872 + - - 0.1717456763 + - -0.9245787457 + - 0.2633179809 + - - 0.7150671173 + - 0.6108431531 + - 0.2633953695 + - - -0.8867079749 + - 0.3135208607 + - 0.2634248597 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.915556257727369 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.49741e-05 + - 3.0676e-05 + - -0.1128768872 + - - 0.1717456763 + - -0.9245787457 + - 0.2633179809 + - - 0.7150671173 + - 0.6108431531 + - 0.2633953695 + - - -0.8867079749 + - 0.3135208607 + - 0.2634248597 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.500307781010624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.49741e-05 + - 3.0676e-05 + - -0.1128768872 + - - 0.1717456763 + - -0.9245787457 + - 0.2633179809 + - - 0.7150671173 + - 0.6108431531 + - 0.2633953695 + - - -0.8867079749 + - 0.3135208607 + - 0.2634248597 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.287746267252155 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.49741e-05 + - 3.0676e-05 + - -0.1128768872 + - - 0.1717456763 + - -0.9245787457 + - 0.2633179809 + - - 0.7150671173 + - 0.6108431531 + - 0.2633953695 + - - -0.8867079749 + - 0.3135208607 + - 0.2634248597 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.944978346070132 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1e-05 + - -2.5e-05 + - -0.130143 + - - 0.171267 + - -0.922298 + - 0.269057 + - - 0.713094 + - 0.609365 + - 0.269156 + - - -0.884283 + - 0.312774 + - 0.269191 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.870778655806035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.0e-06 + - -3.2e-05 + - -0.106875 + - - 0.171968 + - -0.926007 + - 0.2613 + - - 0.715951 + - 0.61181 + - 0.261402 + - - -0.887835 + - 0.314045 + - 0.261435 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.95705196655558 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3e-05 + - -2.5e-05 + - -0.109796 + - - 0.172141 + - -0.927021 + - 0.262275 + - - 0.716745 + - 0.612488 + - 0.262373 + - - -0.888809 + - 0.314374 + - 0.26241 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.404874084161934 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3e-05 + - -3.0e-05 + - -0.042455 + - - 0.175643 + - -0.945902 + - 0.239814 + - - 0.731341 + - 0.62497 + - 0.239909 + - - -0.906907 + - 0.320778 + - 0.239993 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.421114074425224 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2e-05 + - -2.4e-05 + - -0.120277 + - - 0.171543 + - -0.923795 + - 0.265769 + - - 0.714251 + - 0.610356 + - 0.265866 + - - -0.885716 + - 0.313279 + - 0.265904 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.7905789902497675 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0e-06 + - -2.0e-05 + - -0.13196 + - - 0.170641 + - -0.918863 + - 0.269665 + - - 0.710448 + - 0.607087 + - 0.269763 + - - -0.881001 + - 0.311612 + - 0.269793 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.919580144555883 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0e-06 + - -2.0e-05 + - -0.13196 + - - 0.170641 + - -0.918863 + - 0.269665 + - - 0.710448 + - 0.607087 + - 0.269763 + - - -0.881001 + - 0.311612 + - 0.269793 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.470329246060919 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.56377e-05 + - 2.79707e-05 + - -0.1124158001 + - - 0.1856048665 + - -0.9220995173 + - 0.2622468162 + - - 0.7059946692 + - 0.6216110558 + - 0.2623160981 + - - -0.8914900714 + - 0.3002926667 + - 0.2623476865 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.211558904863605 + value: -11.376407790342807 class: ThermoData xyz_dict: coords: @@ -39,6 +447,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.285827419844315 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.0e-06 + - -3.2e-05 + - -0.106875 + - - 0.171968 + - -0.926007 + - 0.2613 + - - 0.715951 + - 0.61181 + - 0.261402 + - - -0.887835 + - 0.314045 + - 0.261435 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index 6e6d2dd90e..ee866867a6 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -6,13 +6,481 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 151.6696534257224 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 9.1337e-06 + - -4.07975e-05 + - 3.42847e-05 + - - 0.7696641706 + - -0.6748829163 + - -0.0120518323 + - - 0.3256316032 + - 0.8811242048 + - 0.4064760534 + - - -0.3242986519 + - 0.1649800647 + - -0.956651205 + - - -0.7710610579 + - -0.3709357707 + - 0.5619869908 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 151.14595262793554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 9.1337e-06 + - -4.07975e-05 + - 3.42847e-05 + - - 0.7696641706 + - -0.6748829163 + - -0.0120518323 + - - 0.3256316032 + - 0.8811242048 + - 0.4064760534 + - - -0.3242986519 + - 0.1649800647 + - -0.956651205 + - - -0.7710610579 + - -0.3709357707 + - 0.5619869908 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 151.39580552022474 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 9.1337e-06 + - -4.07975e-05 + - 3.42847e-05 + - - 0.7696641706 + - -0.6748829163 + - -0.0120518323 + - - 0.3256316032 + - 0.8811242048 + - 0.4064760534 + - - -0.3242986519 + - 0.1649800647 + - -0.956651205 + - - -0.7710610579 + - -0.3709357707 + - 0.5619869908 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 151.49414919944658 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 9.1337e-06 + - -4.07975e-05 + - 3.42847e-05 + - - 0.7696641706 + - -0.6748829163 + - -0.0120518323 + - - 0.3256316032 + - 0.8811242048 + - 0.4064760534 + - - -0.3242986519 + - 0.1649800647 + - -0.956651205 + - - -0.7710610579 + - -0.3709357707 + - 0.5619869908 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 147.19635875536758 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1e-05 + - 4.8e-05 + - -4.0e-05 + - - 0.773614 + - -0.678721 + - -0.0121 + - - 0.327305 + - 0.88608 + - 0.408833 + - - -0.325958 + - 0.16589 + - -0.962133 + - - -0.775006 + - -0.373054 + - 0.565236 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 147.51959198449137 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.4e-05 + - 4.4e-05 + - -4.0e-05 + - - 0.768439 + - -0.674175 + - -0.012019 + - - 0.325115 + - 0.880147 + - 0.406094 + - - -0.323776 + - 0.164783 + - -0.955695 + - - -0.76982 + - -0.370555 + - 0.561454 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 148.82197546109643 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1e-05 + - 4.4e-05 + - -3.8e-05 + - - 0.770466 + - -0.675952 + - -0.012053 + - - 0.325973 + - 0.88247 + - 0.407164 + - - -0.324629 + - 0.165216 + - -0.958212 + - - -0.771854 + - -0.371533 + - 0.562934 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 155.19456504303326 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1e-05 + - 4.9e-05 + - -4.1e-05 + - - 0.767665 + - -0.673502 + - -0.012009 + - - 0.324789 + - 0.87927 + - 0.405691 + - - -0.32345 + - 0.164615 + - -0.95474 + - - -0.769048 + - -0.370187 + - 0.560893 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 154.11483782110437 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1e-05 + - 4.9e-05 + - -4.1e-05 + - - 0.771423 + - -0.676798 + - -0.012068 + - - 0.326378 + - 0.883572 + - 0.407676 + - - -0.325032 + - 0.16542 + - -0.95941 + - - -0.772812 + - -0.371998 + - 0.563638 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 156.2090963440573 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1e-05 + - 4.9e-05 + - -4.1e-05 + - - 0.771692 + - -0.677034 + - -0.012072 + - - 0.326492 + - 0.88388 + - 0.407818 + - - -0.325146 + - 0.165478 + - -0.959745 + - - -0.773083 + - -0.372128 + - 0.563835 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 157.84780634192606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1e-05 + - 4.9e-05 + - -4.1e-05 + - - 0.771692 + - -0.677034 + - -0.012072 + - - 0.326492 + - 0.88388 + - 0.407818 + - - -0.325146 + - 0.165478 + - -0.959745 + - - -0.773083 + - -0.372128 + - 0.563835 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 147.47222995340667 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 9.5277e-06 + - -4.09731e-05 + - 3.49566e-05 + - - 0.7700760783 + - -0.6743855759 + - -0.0068210141 + - - 0.3250977954 + - 0.8845199205 + - 0.3992968062 + - - -0.3246100254 + - 0.1570730612 + - -0.9578039593 + - - -0.7706305423 + - -0.3669205943 + - 0.5650834706 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 149.80461644318876 + value: 149.20252924145038 class: ThermoData xyz_dict: coords: @@ -45,6 +513,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 146.72559490697245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.4e-05 + - 4.4e-05 + - -4.0e-05 + - - 0.768439 + - -0.674175 + - -0.012019 + - - 0.325115 + - 0.880147 + - 0.406094 + - - -0.323776 + - 0.164783 + - -0.955695 + - - -0.76982 + - -0.370555 + - 0.561454 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index 458d1e5e82..df930fc6c6 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -15,13 +15,1105 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.899086568490187 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.325210123 + - 2.48282e-05 + - 0.0744606366 + - - -0.9300634138 + - 6.4431e-06 + - 0.010298761 + - - -0.2199976225 + - -1.2003380108 + - 0.0065834819 + - - 1.1649945108 + - -1.1952748123 + - -0.0038491878 + - - 1.8702735899 + - -7.7246e-06 + - -0.0093539474 + - - 1.1650048175 + - 1.1952673482 + - -0.003843332 + - - -0.219985687 + - 1.2003455381 + - 0.0065967961 + - - -2.7651358413 + - 0.8338916945 + - -0.2803669448 + - - -2.765129928 + - -0.8340428729 + - -0.2799015799 + - - -0.7611967391 + - -2.1395654582 + - 0.0167252217 + - - 1.6979223806 + - -2.137851114 + - -0.0077725493 + - - 2.9518896234 + - -1.25757e-05 + - -0.0175469951 + - - 1.6979424614 + - 2.1378382954 + - -0.0077452158 + - - -0.761178266 + - 2.1395755433 + - 0.0167881768 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.316377369974234 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.325210123 + - 2.48282e-05 + - 0.0744606366 + - - -0.9300634138 + - 6.4431e-06 + - 0.010298761 + - - -0.2199976225 + - -1.2003380108 + - 0.0065834819 + - - 1.1649945108 + - -1.1952748123 + - -0.0038491878 + - - 1.8702735899 + - -7.7246e-06 + - -0.0093539474 + - - 1.1650048175 + - 1.1952673482 + - -0.003843332 + - - -0.219985687 + - 1.2003455381 + - 0.0065967961 + - - -2.7651358413 + - 0.8338916945 + - -0.2803669448 + - - -2.765129928 + - -0.8340428729 + - -0.2799015799 + - - -0.7611967391 + - -2.1395654582 + - 0.0167252217 + - - 1.6979223806 + - -2.137851114 + - -0.0077725493 + - - 2.9518896234 + - -1.25757e-05 + - -0.0175469951 + - - 1.6979424614 + - 2.1378382954 + - -0.0077452158 + - - -0.761178266 + - 2.1395755433 + - 0.0167881768 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.84523989131152 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.325210123 + - 2.48282e-05 + - 0.0744606366 + - - -0.9300634138 + - 6.4431e-06 + - 0.010298761 + - - -0.2199976225 + - -1.2003380108 + - 0.0065834819 + - - 1.1649945108 + - -1.1952748123 + - -0.0038491878 + - - 1.8702735899 + - -7.7246e-06 + - -0.0093539474 + - - 1.1650048175 + - 1.1952673482 + - -0.003843332 + - - -0.219985687 + - 1.2003455381 + - 0.0065967961 + - - -2.7651358413 + - 0.8338916945 + - -0.2803669448 + - - -2.765129928 + - -0.8340428729 + - -0.2799015799 + - - -0.7611967391 + - -2.1395654582 + - 0.0167252217 + - - 1.6979223806 + - -2.137851114 + - -0.0077725493 + - - 2.9518896234 + - -1.25757e-05 + - -0.0175469951 + - - 1.6979424614 + - 2.1378382954 + - -0.0077452158 + - - -0.761178266 + - 2.1395755433 + - 0.0167881768 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + ? 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- -2.321333 + - -1.4e-05 + - 0.066554 + - - -0.932133 + - -1.2e-05 + - 0.006427 + - - -0.219545 + - -1.199841 + - 0.003866 + - - 1.164475 + - -1.194361 + - -0.003511 + - - 1.869732 + - -6.0e-06 + - -0.007259 + - - 1.16447 + - 1.194346 + - -0.00353 + - - -0.219551 + - 1.199821 + - 0.003846 + - - -2.767691 + - 0.835488 + - -0.271092 + - - -2.767687 + - -0.835524 + - -0.271078 + - - -0.758061 + - -2.140778 + - 0.011714 + - - 1.697029 + - -2.137527 + - -0.006577 + - - 2.951475 + - -4.0e-06 + - -0.013358 + - - 1.69702 + - 2.137514 + - -0.006611 + - - -0.75807 + - 2.140755 + - 0.01168 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 60ff2343cc..0e572d7202 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -17,13 +17,1141 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.65218899339002 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.745085574 + - -0.3279475169 + - 0.0003857131 + - - 1.7513132051 + - 0.6774248241 + - -0.0003604182 + - - 0.4505041413 + - 0.2761522751 + - -0.0002138113 + - - 0.0414341758 + - -1.0516073324 + - -0.000229136 + - - -1.3193416135 + - -1.3450552264 + - -5.62966e-05 + - - -2.265960291 + - -0.3371699061 + - 0.0001530983 + - - -1.8441899267 + - 0.9891786987 + - 0.0001553142 + - - -0.4981621755 + - 1.2976283013 + - -3.85994e-05 + - - 3.699657414 + - 0.1909552967 + - 0.0004770431 + - - 2.6757992119 + - -0.9565666442 + - 0.8922382841 + - - 2.6764376067 + - -0.957375659 + - -0.8909427748 + - - 0.7602800967 + - -1.8577649664 + - -0.0003872943 + - - -1.6328349551 + - -2.3814865533 + - -7.89965e-05 + - - -3.320790151 + - -0.5768744027 + - 0.0003214469 + - - -2.5729362295 + - 1.7896792862 + - 0.0003348748 + - - -0.1523379413 + - 2.3229592901 + - -1.69304e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.3400808670897 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.745085574 + - -0.3279475169 + - 0.0003857131 + - - 1.7513132051 + - 0.6774248241 + - -0.0003604182 + - - 0.4505041413 + - 0.2761522751 + - -0.0002138113 + - - 0.0414341758 + - -1.0516073324 + - -0.000229136 + - - -1.3193416135 + - -1.3450552264 + - -5.62966e-05 + - - -2.265960291 + - -0.3371699061 + - 0.0001530983 + - - -1.8441899267 + - 0.9891786987 + - 0.0001553142 + - - -0.4981621755 + - 1.2976283013 + - -3.85994e-05 + - - 3.699657414 + - 0.1909552967 + - 0.0004770431 + - - 2.6757992119 + - -0.9565666442 + - 0.8922382841 + - - 2.6764376067 + - -0.957375659 + - -0.8909427748 + - - 0.7602800967 + - -1.8577649664 + - -0.0003872943 + - - -1.6328349551 + - -2.3814865533 + - -7.89965e-05 + - - -3.320790151 + - -0.5768744027 + - 0.0003214469 + - - -2.5729362295 + - 1.7896792862 + - 0.0003348748 + - - -0.1523379413 + - 2.3229592901 + - -1.69304e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? 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- 2.7444763323 + - -0.3278775804 + - 0.0003826575 + - - 1.7510968008 + - 0.6773023253 + - -0.0003569076 + - - 0.4509073961 + - 0.2758298189 + - -0.0002125575 + - - 0.0412352648 + - -1.051771033 + - -0.0002278876 + - - -1.3194946979 + - -1.3447452165 + - -5.55721e-05 + - - -2.2658891651 + - -0.3367761568 + - 0.0001525345 + - - -1.843776384 + - 0.9893540412 + - 0.0001538178 + - - -0.4977807843 + - 1.2973639669 + - -3.8513e-05 + - - 3.6990964104 + - 0.1912051935 + - 0.0004818615 + - - 2.6755133886 + - -0.9569367819 + - 0.8920638806 + - - 2.676155777 + - -0.9577280073 + - -0.8907869573 + - - 0.7596208328 + - -1.8583482613 + - -0.0003858941 + - - -1.6332489325 + - -2.3811292242 + - -7.80201e-05 + - - -3.3207940033 + - -0.5762644014 + - 0.000319446 + - - -2.5722581294 + - 1.7901442039 + - 0.0003313077 + - - -0.150927521 + - 2.3223716341 + - -1.72409e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.276504037250003 + value: -14.336107433309751 class: ThermoData xyz_dict: coords: @@ -111,6 +1239,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.004819986709306 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.747387 + - -0.322725 + - 0.000235 + - - 1.747267 + - 0.666695 + - 0.000182 + - - 0.451881 + - 0.27139 + - 0.000124 + - - 0.035594 + - -1.055168 + - 0.000113 + - - -1.324146 + - -1.345558 + - 5.1e-05 + - - -2.267796 + - -0.335436 + - 1.0e-06 + - - -1.842055 + - 0.988426 + - 1.2e-05 + - - -0.496005 + - 1.293823 + - 7.3e-05 + - - 3.697738 + - 0.206214 + - 0.000274 + - - 2.687857 + - -0.954259 + - 0.892408 + - - 2.687938 + - -0.954273 + - -0.891934 + - - 0.751097 + - -1.864909 + - 0.000152 + - - -1.63942 + - -2.381634 + - 4.3e-05 + - - -3.323625 + - -0.571449 + - -4.7e-05 + - - -2.568615 + - 1.791427 + - -2.7e-05 + - - -0.151137 + - 2.319566 + - 8.3e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index 27881adc63..b13c448611 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -4,13 +4,216 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.029226871549415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1435451957 + - - -0.7974709983 + - -0.0 + - -0.5024081849 + - - 0.7974709983 + - 0.0 + - -0.5024081849 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.577895710273417 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.13854 + - - -0.806215 + - 0.0 + - -0.499906 + - - 0.806215 + - 0.0 + - -0.499906 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.75155643889475 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.179736 + - - -0.80477 + - 0.0 + - -0.520503 + - - 0.80477 + - 0.0 + - -0.520503 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.804150570730357 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.17331 + - - -0.787151 + - 0.0 + - -0.517291 + - - 0.787151 + - -0.0 + - -0.517291 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.44660555629947 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.172601 + - - -0.783643 + - 0.0 + - -0.516936 + - - 0.783643 + - 0.0 + - -0.516936 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.175270062590357 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.172601 + - - -0.783643 + - 0.0 + - -0.516936 + - - 0.783643 + - 0.0 + - -0.516936 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.66393284416888 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1471401675 + - - -0.793677885 + - -0.0 + - -0.5149905863 + - - 0.793677885 + - 0.0 + - -0.5149905863 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.412428022930456 + value: 31.684247881983783 class: ThermoData xyz_dict: coords: @@ -33,6 +236,35 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.421617440227756 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.15209 + - - -0.794057 + - 0.0 + - -0.50668 + - - 0.794057 + - 0.0 + - -0.50668 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index c621ec2ad2..db432cf65c 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -15,13 +15,1105 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.887049086583266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2043967139 + - 0.2432026821 + - 0.0 + - - 1.3237828975 + - 1.320728374 + - 0.0 + - - -0.0410373964 + - 1.0977547723 + - 0.0 + - - -0.5268398654 + - -0.2073409718 + - 0.0 + - - 0.3542268568 + - -1.2814747954 + - 0.0 + - - 1.7232168717 + - -1.0575988431 + - 0.0 + - - -1.9860041061 + - -0.4648366271 + - 0.0 + - - -2.8311541888 + - 0.3935029343 + - 0.0 + - - 3.2721838253 + - 0.422083728 + - 0.0 + - - 1.7088450719 + - 2.3320769045 + - 0.0 + - - -0.7484063599 + - 1.9167368255 + - 0.0 + - - -0.0370479938 + - -2.2927677022 + - 0.0 + - - 2.4119187454 + - -1.8919670666 + - 0.0 + - - -2.2687116103 + - -1.5367937094 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.6079680692267262 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2043967139 + - 0.2432026821 + - 0.0 + - - 1.3237828975 + - 1.320728374 + - 0.0 + - - -0.0410373964 + - 1.0977547723 + - 0.0 + - - -0.5268398654 + - -0.2073409718 + - 0.0 + - - 0.3542268568 + - -1.2814747954 + - 0.0 + - - 1.7232168717 + - -1.0575988431 + - 0.0 + - - -1.9860041061 + - -0.4648366271 + - 0.0 + - - -2.8311541888 + - 0.3935029343 + - 0.0 + - - 3.2721838253 + - 0.422083728 + - 0.0 + - - 1.7088450719 + - 2.3320769045 + - 0.0 + - - -0.7484063599 + - 1.9167368255 + - 0.0 + - - -0.0370479938 + - -2.2927677022 + - 0.0 + - - 2.4119187454 + - -1.8919670666 + - 0.0 + - - -2.2687116103 + - -1.5367937094 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.454737283245081 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2043967139 + - 0.2432026821 + - 0.0 + - - 1.3237828975 + - 1.320728374 + - 0.0 + - - -0.0410373964 + - 1.0977547723 + - 0.0 + - - -0.5268398654 + - -0.2073409718 + - 0.0 + - - 0.3542268568 + - -1.2814747954 + - 0.0 + - - 1.7232168717 + - -1.0575988431 + - 0.0 + - - -1.9860041061 + - -0.4648366271 + - 0.0 + - - -2.8311541888 + - 0.3935029343 + - 0.0 + - - 3.2721838253 + - 0.422083728 + - 0.0 + - - 1.7088450719 + - 2.3320769045 + - 0.0 + - - -0.7484063599 + - 1.9167368255 + - 0.0 + - - -0.0370479938 + - -2.2927677022 + - 0.0 + - - 2.4119187454 + - -1.8919670666 + - 0.0 + - - -2.2687116103 + - -1.5367937094 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.077653133331913 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2043967139 + - 0.2432026821 + - 0.0 + - - 1.3237828975 + - 1.320728374 + - 0.0 + - - -0.0410373964 + - 1.0977547723 + - 0.0 + - - -0.5268398654 + - -0.2073409718 + - 0.0 + - - 0.3542268568 + - -1.2814747954 + - 0.0 + - - 1.7232168717 + - -1.0575988431 + - 0.0 + - - -1.9860041061 + - -0.4648366271 + - 0.0 + - - -2.8311541888 + - 0.3935029343 + - 0.0 + - - 3.2721838253 + - 0.422083728 + - 0.0 + - - 1.7088450719 + - 2.3320769045 + - 0.0 + - - -0.7484063599 + - 1.9167368255 + - 0.0 + - - -0.0370479938 + - -2.2927677022 + - 0.0 + - - 2.4119187454 + - -1.8919670666 + - 0.0 + - - -2.2687116103 + - -1.5367937094 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.060921060847928 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.213317 + - 0.246044 + - 0.0 + - - 1.326752 + - 1.326681 + - 0.0 + - - -0.044537 + - 1.099124 + - 0.0 + - - -0.533856 + - -0.213026 + - 0.0 + - - 0.356123 + - -1.290978 + - 0.0 + - - 1.730575 + - -1.062431 + - 0.0 + - - -1.998929 + - -0.45903 + - 0.0 + - - -2.836162 + - 0.406188 + - 0.0 + - - 3.290544 + - 0.427356 + - 0.0 + - - 1.712138 + - 2.348414 + - 0.0 + - - -0.761612 + - 1.922919 + - 0.0 + - - -0.032664 + - -2.313567 + - 0.0 + - - 2.426805 + - -1.903486 + - 0.0 + - - -2.289125 + - -1.540904 + - -1.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.257362148732865 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.204097 + - 0.243033 + - 0.0 + - - 1.32434 + - 1.319947 + - 0.0 + - - -0.039656 + - 1.098022 + - 1.0e-06 + - - -0.529248 + - -0.205939 + - 1.0e-06 + - - 0.353579 + - -1.279455 + - 0.0 + - - 1.721351 + - -1.056669 + - 0.0 + - - -1.986485 + - -0.463712 + - 0.0 + - - -2.834831 + - 0.388275 + - -4.0e-06 + - - 3.272264 + - 0.420743 + - -1.0e-06 + - - 1.709069 + - 2.331698 + - 1.0e-06 + - - -0.744277 + - 1.919939 + - 1.0e-06 + - - -0.035209 + - -2.291946 + - 0.0 + - - 2.409049 + - -1.892344 + - -1.0e-06 + - - -2.264675 + - -1.538284 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 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1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.532213927974343 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.212716 + - 0.244971 + - -0.0 + - - 1.326801 + - 1.325945 + - 0.0 + - - -0.042589 + - 1.100543 + - 0.0 + - - -0.534735 + - -0.210942 + - 0.0 + - - 0.355586 + - -1.28878 + - -0.0 + - - 1.728878 + - -1.06205 + - -0.0 + - - -1.994871 + - -0.461414 + - 0.0 + - - -2.843722 + - 0.399713 + - 0.0 + - - 3.282139 + - 0.424165 + - -0.0 + - - 1.710753 + - 2.339694 + - 0.0 + - - -0.752578 + - 1.919159 + - 0.0 + - - -0.032049 + - -2.303 + - -0.0 + - - 2.419425 + - -1.897445 + - -0.0 + - - -2.276383 + - -1.537253 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.676727295366756 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.211484 + - 0.244746 + - 0.0 + - - 1.326416 + - 1.325882 + - -0.0 + - - -0.042619 + - 1.10086 + - -0.0 + - - -0.534556 + - -0.21039 + - -0.0 + - - 0.354874 + - -1.288085 + - -0.0 + - - 1.727635 + - -1.06204 + - 0.0 + - - -1.99262 + - -0.460802 + - 0.0 + - - -2.841863 + - 0.399875 + - 0.0 + - - 3.281773 + - 0.423901 + - 0.0 + - - 1.71106 + - 2.340241 + - -0.0 + - - -0.754172 + - 1.91904 + - -0.0 + - - -0.035684 + - -2.302054 + - -0.0 + - - 2.418178 + - -1.898465 + - 0.0 + - - -2.270536 + - -1.539401 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.740876938673736 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.211484 + - 0.244746 + - 0.0 + - - 1.326416 + - 1.325882 + - -0.0 + - - -0.042619 + - 1.10086 + - -0.0 + - - -0.534556 + - -0.21039 + - 0.0 + - - 0.354874 + - -1.288085 + - -0.0 + - - 1.727635 + - -1.06204 + - -0.0 + - - -1.99262 + - -0.460802 + - -0.0 + - - -2.841863 + - 0.399875 + - 0.0 + - - 3.281773 + - 0.423901 + - -0.0 + - - 1.71106 + - 2.340241 + - 0.0 + - - -0.754172 + - 1.91904 + - 0.0 + - - -0.035684 + - -2.302054 + - -0.0 + - - 2.418178 + - -1.898465 + - 0.0 + - - -2.270536 + - -1.539401 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.542453159095494 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.1884650370297525 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.204097 + - 0.243033 + - 0.0 + - - 1.32434 + - 1.319947 + - 0.0 + - - -0.039656 + - 1.098022 + - 1.0e-06 + - - -0.529248 + - -0.205939 + - 1.0e-06 + - - 0.353579 + - -1.279455 + - 0.0 + - - 1.721351 + - -1.056669 + - 0.0 + - - -1.986485 + - -0.463712 + - 0.0 + - - -2.834831 + - 0.388275 + - -4.0e-06 + - - 3.272264 + - 0.420743 + - -1.0e-06 + - - 1.709069 + - 2.331698 + - 1.0e-06 + - - -0.744277 + - 1.919939 + - 1.0e-06 + - - -0.035209 + - -2.291946 + - 0.0 + - - 2.409049 + - -1.892344 + - -1.0e-06 + - - -2.264675 + - -1.538284 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index 73aebb07b9..7c9cc236b3 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -13,13 +13,827 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.130533602457156 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.1064983175 + - -1.3840764259 + - -0.0002512383 + - - -1.1451514841 + - -0.7842096748 + - -0.0001692298 + - - -1.2516380517 + - 0.5995946759 + - -0.0001016588 + - - -0.106075863 + - 1.3834257734 + - -0.0001163736 + - - 1.1455739639 + - 0.7835589097 + - -0.0001984241 + - - 1.2520605777 + - -0.6002452013 + - -0.0002659351 + - - 0.189398676 + - -2.46360599 + - -0.0003035641 + - - -2.0381395669 + - -1.3960832211 + - -0.0001579315 + - - -2.2276772117 + - 1.067876463 + - -3.79547e-05 + - - -0.188977309 + - 2.462955344 + - -6.40404e-05 + - - 2.0385622319 + - 1.395432237 + - -0.0002098268 + - - 2.2280990853 + - -1.0685281768 + - -0.0003295402 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.047272242004144 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.1064983175 + - -1.3840764259 + - -0.0002512383 + - - -1.1451514841 + - -0.7842096748 + - -0.0001692298 + - - -1.2516380517 + - 0.5995946759 + - -0.0001016588 + - - -0.106075863 + - 1.3834257734 + - -0.0001163736 + - - 1.1455739639 + - 0.7835589097 + - -0.0001984241 + - - 1.2520605777 + - -0.6002452013 + - -0.0002659351 + - - 0.189398676 + - -2.46360599 + - -0.0003035641 + - - -2.0381395669 + - -1.3960832211 + - -0.0001579315 + - - -2.2276772117 + - 1.067876463 + - -3.79547e-05 + - - -0.188977309 + - 2.462955344 + - -6.40404e-05 + - - 2.0385622319 + - 1.395432237 + - -0.0002098268 + - - 2.2280990853 + - -1.0685281768 + - -0.0003295402 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.559616683571242 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.1064983175 + - -1.3840764259 + - -0.0002512383 + - - -1.1451514841 + - -0.7842096748 + - -0.0001692298 + - - -1.2516380517 + - 0.5995946759 + - -0.0001016588 + - - -0.106075863 + - 1.3834257734 + - -0.0001163736 + - - 1.1455739639 + - 0.7835589097 + - -0.0001984241 + - - 1.2520605777 + - -0.6002452013 + - -0.0002659351 + - - 0.189398676 + - -2.46360599 + - -0.0003035641 + - - -2.0381395669 + - -1.3960832211 + - -0.0001579315 + - - -2.2276772117 + - 1.067876463 + - -3.79547e-05 + - - -0.188977309 + - 2.462955344 + - -6.40404e-05 + - - 2.0385622319 + - 1.395432237 + - -0.0002098268 + - - 2.2280990853 + - -1.0685281768 + - -0.0003295402 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.93687516555973 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.1064983175 + - -1.3840764259 + - -0.0002512383 + - - -1.1451514841 + - -0.7842096748 + - -0.0001692298 + - - -1.2516380517 + - 0.5995946759 + - -0.0001016588 + - - -0.106075863 + - 1.3834257734 + - -0.0001163736 + - - 1.1455739639 + - 0.7835589097 + - -0.0001984241 + - - 1.2520605777 + - -0.6002452013 + - -0.0002659351 + - - 0.189398676 + - -2.46360599 + - -0.0003035641 + - - -2.0381395669 + - -1.3960832211 + - -0.0001579315 + - - -2.2276772117 + - 1.067876463 + - -3.79547e-05 + - - -0.188977309 + - 2.462955344 + - -6.40404e-05 + - - 2.0385622319 + - 1.395432237 + - -0.0002098268 + - - 2.2280990853 + - -1.0685281768 + - -0.0003295402 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.97357882409953 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2727269911 + - -0.0830858969 + - -7.23133e-05 + - - 0.50562284 + - -0.0001116833 + - 1.45376e-05 + - - -0.1915962198 + - 1.2030984746 + - -2.77485e-05 + - - -1.5780294136 + - 1.2007131565 + - -1.60466e-05 + - - -2.2804775725 + - 0.0046572811 + - -6.3522e-06 + - - -1.5829233938 + - -1.1947159712 + - 1.46363e-05 + - - -0.1972332827 + - -1.2012704902 + - 4.55798e-05 + - - 2.4891305189 + - 1.2376563281 + - 0.0009897552 + - - 0.3461606456 + - 2.142830126 + - -8.47642e-05 + - - -2.1107108994 + - 2.1430693308 + - -3.34832e-05 + - - -3.3623949075 + - 0.0071698401 + - -1.08207e-05 + - - -2.1194529319 + - -2.1347894892 + - 3.43144e-05 + - - 0.3414579719 + - -2.1407863902 + - 0.0001143729 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.44480641988514 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2727269911 + - -0.0830858969 + - -7.23133e-05 + - - 0.50562284 + - -0.0001116833 + - 1.45376e-05 + - - -0.1915962198 + - 1.2030984746 + - -2.77485e-05 + - - -1.5780294136 + - 1.2007131565 + - -1.60466e-05 + - - -2.2804775725 + - 0.0046572811 + - -6.3522e-06 + - - -1.5829233938 + - -1.1947159712 + - 1.46363e-05 + - - -0.1972332827 + - -1.2012704902 + - 4.55798e-05 + - - 2.4891305189 + - 1.2376563281 + - 0.0009897552 + - - 0.3461606456 + - 2.142830126 + - -8.47642e-05 + - - -2.1107108994 + - 2.1430693308 + - -3.34832e-05 + - - -3.3623949075 + - 0.0071698401 + - -1.08207e-05 + - - -2.1194529319 + - -2.1347894892 + - 3.43144e-05 + - - 0.3414579719 + - -2.1407863902 + - 0.0001143729 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.01956130796655 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2727269911 + - -0.0830858969 + - -7.23133e-05 + - - 0.50562284 + - -0.0001116833 + - 1.45376e-05 + - - -0.1915962198 + - 1.2030984746 + - -2.77485e-05 + - - -1.5780294136 + - 1.2007131565 + - -1.60466e-05 + - - -2.2804775725 + - 0.0046572811 + - -6.3522e-06 + - - -1.5829233938 + - -1.1947159712 + - 1.46363e-05 + - - -0.1972332827 + - -1.2012704902 + - 4.55798e-05 + - - 2.4891305189 + - 1.2376563281 + - 0.0009897552 + - - 0.3461606456 + - 2.142830126 + - -8.47642e-05 + - - -2.1107108994 + - 2.1430693308 + - -3.34832e-05 + - - -3.3623949075 + - 0.0071698401 + - -1.08207e-05 + - - -2.1194529319 + - -2.1347894892 + - 3.43144e-05 + - - 0.3414579719 + - -2.1407863902 + - 0.0001143729 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? 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value: 23.35376069809347 + value: 28.886520624006412 class: ThermoData xyz_dict: coords: @@ -93,6 +1120,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.33221342131121 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.271376 + - -0.082847 + - 0.000265 + - - 0.506828 + - 0.000646 + - 0.000146 + - - -0.192957 + - 1.202805 + - 0.000101 + - - -1.578609 + - 1.199652 + - 3.0e-06 + - - -2.280501 + - 0.004432 + - -5.3e-05 + - - -1.582361 + - -1.193656 + - -1.0e-05 + - - -0.197603 + - -1.2001 + - 9.1e-05 + - - 2.497979 + - 1.235694 + - 0.000362 + - - 0.341117 + - 2.144893 + - 0.000141 + - - -2.110996 + - 2.142515 + - -3.0e-05 + - - -3.362546 + - 0.006452 + - -0.000131 + - - -2.11787 + - -2.134663 + - -5.2e-05 + - - 0.338424 + - -2.14139 + - 0.000127 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 1ab4c03247..379de0899a 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -16,13 +16,1021 @@ adjacency_list: | 13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.48751046219394 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8267925952 + - -0.0005433905 + - 0.0010043358 + - - 1.126500002 + - 1.204596866 + - 0.0008124843 + - - -0.2511967141 + - 1.2108128034 + - 0.0006842787 + - - -0.9869657491 + - -0.0003294527 + - 0.0007444536 + - - -0.2513732874 + - -1.2115808947 + - 0.0009400581 + - - 1.1263218294 + - -1.2055801801 + - 0.0010672313 + - - -2.3877413727 + - -0.0002624826 + - 0.0006143087 + - - 2.9088391262 + - -0.0006243028 + - 0.001104017 + - - 1.6685115931 + - 2.1417560871 + - 0.0007624156 + - - -0.7924749255 + - 2.1492139398 + - 0.000533887 + - - -0.7927996986 + - -2.1498965469 + - 0.0009901314 + - - 1.6681857974 + - -2.1428247638 + - 0.0012167172 + - - -2.9431764325 + - -0.9272206071 + - 0.0006570269 + - - -2.9431451734 + - 0.9267134763 + - 0.0004695179 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.01437311369228 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8267925952 + - -0.0005433905 + - 0.0010043358 + - - 1.126500002 + - 1.204596866 + - 0.0008124843 + - - -0.2511967141 + - 1.2108128034 + - 0.0006842787 + - - -0.9869657491 + - -0.0003294527 + - 0.0007444536 + - - -0.2513732874 + - -1.2115808947 + - 0.0009400581 + - - 1.1263218294 + - -1.2055801801 + - 0.0010672313 + - - -2.3877413727 + - -0.0002624826 + - 0.0006143087 + - - 2.9088391262 + - -0.0006243028 + - 0.001104017 + - - 1.6685115931 + - 2.1417560871 + - 0.0007624156 + - - -0.7924749255 + - 2.1492139398 + - 0.000533887 + - - -0.7927996986 + - -2.1498965469 + - 0.0009901314 + - - 1.6681857974 + - -2.1428247638 + - 0.0012167172 + - - -2.9431764325 + - -0.9272206071 + - 0.0006570269 + - - -2.9431451734 + - 0.9267134763 + - 0.0004695179 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.03590411171894 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8267925952 + - -0.0005433905 + - 0.0010043358 + - - 1.126500002 + - 1.204596866 + - 0.0008124843 + - - -0.2511967141 + - 1.2108128034 + - 0.0006842787 + - - -0.9869657491 + - -0.0003294527 + - 0.0007444536 + - - -0.2513732874 + - -1.2115808947 + - 0.0009400581 + - - 1.1263218294 + - -1.2055801801 + - 0.0010672313 + - - -2.3877413727 + - -0.0002624826 + - 0.0006143087 + - - 2.9088391262 + - -0.0006243028 + - 0.001104017 + - - 1.6685115931 + - 2.1417560871 + - 0.0007624156 + - - -0.7924749255 + - 2.1492139398 + - 0.000533887 + - - -0.7927996986 + - -2.1498965469 + - 0.0009901314 + - - 1.6681857974 + - -2.1428247638 + - 0.0012167172 + - - -2.9431764325 + - -0.9272206071 + - 0.0006570269 + - - -2.9431451734 + - 0.9267134763 + - 0.0004695179 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.4099387654056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8267925952 + - -0.0005433905 + - 0.0010043358 + - - 1.126500002 + - 1.204596866 + - 0.0008124843 + - - -0.2511967141 + - 1.2108128034 + - 0.0006842787 + - - -0.9869657491 + - -0.0003294527 + - 0.0007444536 + - - -0.2513732874 + - -1.2115808947 + - 0.0009400581 + - - 1.1263218294 + - -1.2055801801 + - 0.0010672313 + - - -2.3877413727 + - -0.0002624826 + - 0.0006143087 + - - 2.9088391262 + - -0.0006243028 + - 0.001104017 + - - 1.6685115931 + - 2.1417560871 + - 0.0007624156 + - - -0.7924749255 + - 2.1492139398 + - 0.000533887 + - - -0.7927996986 + - -2.1498965469 + - 0.0009901314 + - - 1.6681857974 + - -2.1428247638 + - 0.0012167172 + - - -2.9431764325 + - -0.9272206071 + - 0.0006570269 + - - -2.9431451734 + - 0.9267134763 + - 0.0004695179 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.99835416747904 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.837825 + - -0.000541 + - 0.001005 + - - 1.133534 + - 1.20988 + - 0.000812 + - - -0.252019 + - 1.216012 + - 0.000683 + - - -0.993029 + - -0.00035 + - 0.000743 + - - -0.252183 + - -1.216812 + - 0.00094 + - - 1.133371 + - -1.210867 + - 0.001068 + - - -2.401942 + - -0.000255 + - 0.000613 + - - 2.929726 + - -0.000615 + - 0.001106 + - - 1.6793 + - 2.156216 + - 0.000763 + - - -0.794935 + - 2.164625 + - 0.000533 + - - -0.795227 + - -2.165353 + - 0.000991 + - - 1.67901 + - -2.157277 + - 0.001219 + - - -2.96364 + - -0.936604 + - 0.00066 + - - -2.963513 + - 0.93617 + - 0.000463 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.28114855460056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.826711 + - -0.00054 + - 0.001004 + - - 1.126394 + - 1.203726 + - 0.000812 + - - -0.250698 + - 1.21005 + - 0.000684 + - - -0.987774 + - -0.000351 + - 0.000744 + - - -0.250861 + - -1.210851 + - 0.00094 + - - 1.126231 + - -1.204712 + - 0.001067 + - - -2.388027 + - -0.000256 + - 0.000615 + - - 2.908954 + - -0.000613 + - 0.001105 + - - 1.668008 + - 2.141493 + - 0.000763 + - - -0.789981 + - 2.149903 + - 0.000535 + - - -0.790271 + - -2.150631 + - 0.000989 + - - 1.667719 + - -2.142551 + - 0.001216 + - - -2.945126 + - -0.927367 + - 0.000661 + - - -2.945001 + - 0.92693 + - 0.000465 + isotopes: + - 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- 1.6684596638 + - 2.1416715277 + - 0.0007625729 + - - -0.792430339 + - 2.1491011079 + - 0.0005337341 + - - -0.7927552891 + - -2.1497834266 + - 0.0009894458 + - - 1.6681336378 + - -2.1427401956 + - 0.0012168324 + - - -2.9431860042 + - -0.927123297 + - 0.0006582369 + - - -2.9431554811 + - 0.9266154776 + - 0.0004695048 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.25315780093867 + value: 53.043597825189295 class: ThermoData xyz_dict: coords: @@ -100,6 +1108,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.79238580580458 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.826711 + - -0.00054 + - 0.001004 + - - 1.126394 + - 1.203726 + - 0.000812 + - - -0.250698 + - 1.21005 + - 0.000684 + - - -0.987774 + - -0.000351 + - 0.000744 + - - -0.250861 + - -1.210851 + - 0.00094 + - - 1.126231 + - -1.204712 + - 0.001067 + - - -2.388027 + - -0.000256 + - 0.000615 + - - 2.908954 + - -0.000613 + - 0.001105 + - - 1.668008 + - 2.141493 + - 0.000763 + - - -0.789981 + - 2.149903 + - 0.000535 + - - -0.790271 + - -2.150631 + - 0.000989 + - - 1.667719 + - -2.142551 + - 0.001216 + - - -2.945126 + - -0.927367 + - 0.000661 + - - -2.945001 + - 0.92693 + - 0.000465 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index 2a55dc6fa2..9e979077c7 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -1,27 +1,1035 @@ RMG_version: 3.0.0 adjacency_list: | - 1 C u0 p0 c0 {2,D} {6,S} {10,S} - 2 C u0 p0 c0 {1,D} {3,S} {11,S} - 3 C u0 p0 c0 {2,S} {4,D} {12,S} - 4 C u0 p0 c0 {3,D} {5,S} {7,S} - 5 C u0 p0 c0 {4,S} {6,D} {13,S} - 6 C u0 p0 c0 {1,S} {5,D} {14,S} - 7 C u0 p1 c-1 {4,S} {8,S} {9,S} - 8 H u0 p0 c0 {7,S} - 9 H u0 p0 c0 {7,S} - 10 H u0 p0 c0 {1,S} - 11 H u0 p0 c0 {2,S} - 12 H u0 p0 c0 {3,S} - 13 H u0 p0 c0 {5,S} - 14 H u0 p0 c0 {6,S} + 1 C u0 p0 c0 {2,D} {3,S} {7,S} + 2 C u0 p0 c0 {1,D} {5,S} {10,S} + 3 C u0 p0 c0 {1,S} {6,D} {11,S} + 4 C u0 p0 c0 {5,D} {6,S} {8,S} + 5 C u0 p0 c0 {2,S} {4,D} {9,S} + 6 C u0 p0 c0 {3,D} {4,S} {12,S} + 7 C u0 p1 c-1 {1,S} {13,S} {14,S} + 8 H u0 p0 c0 {4,S} + 9 H u0 p0 c0 {5,S} + 10 H u0 p0 c0 {2,S} + 11 H u0 p0 c0 {3,S} + 12 H u0 p0 c0 {6,S} + 13 H u0 p0 c0 {7,S} + 14 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.377834534339208 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.869538852 + - -1.64311e-05 + - 2.5363e-06 + - - 1.1328657269 + - 1.1917855197 + - 2.053e-07 + - - -0.2423827743 + - 1.2063951492 + - -2.6868e-06 + - - -1.0349240267 + - 2.3309e-05 + - -1.4172e-06 + - - -0.2424011499 + - -1.2063610685 + - -2.6865e-06 + - - 1.1328426844 + - -1.1918077941 + - 2.037e-07 + - - -2.4150684769 + - -5.1539e-06 + - 1.0869e-06 + - - 2.9525606116 + - -2.70786e-05 + - 5.1223e-06 + - - 1.6614119748 + - 2.1429057346 + - 6.644e-07 + - - -0.764909059 + - 2.1592243619 + - -4.2896e-06 + - - -0.7649616793 + - -2.1591706644 + - -4.4676e-06 + - - 1.6613548745 + - -2.1429475202 + - 6.539e-07 + - - -2.9741862561 + - 0.9287730278 + - 9.21e-06 + - - -2.9740954798 + - -0.9288390433 + - 9.6555e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.67011343758525 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.869538852 + - -1.64311e-05 + - 2.5363e-06 + - - 1.1328657269 + - 1.1917855197 + - 2.053e-07 + - - -0.2423827743 + - 1.2063951492 + - -2.6868e-06 + - - -1.0349240267 + - 2.3309e-05 + - -1.4172e-06 + - - -0.2424011499 + - -1.2063610685 + - -2.6865e-06 + - - 1.1328426844 + - -1.1918077941 + - 2.037e-07 + - - -2.4150684769 + - -5.1539e-06 + - 1.0869e-06 + - - 2.9525606116 + - -2.70786e-05 + - 5.1223e-06 + - - 1.6614119748 + - 2.1429057346 + - 6.644e-07 + - - -0.764909059 + - 2.1592243619 + - -4.2896e-06 + - - -0.7649616793 + - -2.1591706644 + - -4.4676e-06 + - - 1.6613548745 + - -2.1429475202 + - 6.539e-07 + - - -2.9741862561 + - 0.9287730278 + - 9.21e-06 + - - -2.9740954798 + - -0.9288390433 + - 9.6555e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.962282838384148 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.869538852 + - -1.64311e-05 + - 2.5363e-06 + - - 1.1328657269 + - 1.1917855197 + - 2.053e-07 + - - -0.2423827743 + - 1.2063951492 + - -2.6868e-06 + - - -1.0349240267 + - 2.3309e-05 + - -1.4172e-06 + - - -0.2424011499 + - -1.2063610685 + - -2.6865e-06 + - - 1.1328426844 + - -1.1918077941 + - 2.037e-07 + - - -2.4150684769 + - -5.1539e-06 + - 1.0869e-06 + - - 2.9525606116 + - -2.70786e-05 + - 5.1223e-06 + - - 1.6614119748 + - 2.1429057346 + - 6.644e-07 + - - -0.764909059 + - 2.1592243619 + - -4.2896e-06 + - - -0.7649616793 + - -2.1591706644 + - -4.4676e-06 + - - 1.6613548745 + - -2.1429475202 + - 6.539e-07 + - - -2.9741862561 + - 0.9287730278 + - 9.21e-06 + - - -2.9740954798 + - -0.9288390433 + - 9.6555e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.116208902859924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.869538852 + - -1.64311e-05 + - 2.5363e-06 + - - 1.1328657269 + - 1.1917855197 + - 2.053e-07 + - - -0.2423827743 + - 1.2063951492 + - -2.6868e-06 + - - -1.0349240267 + - 2.3309e-05 + - -1.4172e-06 + - - -0.2424011499 + - -1.2063610685 + - -2.6865e-06 + - - 1.1328426844 + - -1.1918077941 + - 2.037e-07 + - - -2.4150684769 + - -5.1539e-06 + - 1.0869e-06 + - - 2.9525606116 + - -2.70786e-05 + - 5.1223e-06 + - - 1.6614119748 + - 2.1429057346 + - 6.644e-07 + - - -0.764909059 + - 2.1592243619 + - -4.2896e-06 + - - -0.7649616793 + - -2.1591706644 + - -4.4676e-06 + - - 1.6613548745 + - -2.1429475202 + - 6.539e-07 + - - -2.9741862561 + - 0.9287730278 + - 9.21e-06 + - - -2.9740954798 + - -0.9288390433 + - 9.6555e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.07862526122108 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.879296 + - -1.2e-05 + - 0.0 + - - 1.139155 + - 1.1968 + - 0.0 + - - -0.243157 + - 1.211909 + - 1.0e-06 + - - -1.043136 + - -1.0e-06 + - 1.0e-06 + - - -0.243166 + - -1.211917 + - 1.0e-06 + - - 1.139146 + - -1.196819 + - 0.0 + - - -2.426067 + - 4.0e-06 + - 2.0e-06 + - - 2.972529 + - -1.6e-05 + - 0.0 + - - 1.672516 + - 2.15693 + - 0.0 + - - -0.769476 + - 2.173929 + - 1.0e-06 + - - -0.769493 + - -2.173934 + - 1.0e-06 + - - 1.672499 + - -2.156953 + - 0.0 + - - -2.991496 + - 0.937747 + - 3.0e-06 + - - -2.991503 + - -0.937735 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.89721624423255 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.868199 + - -1.2e-05 + - 0.0 + - - 1.132811 + - 1.191462 + - 0.0 + - - -0.241867 + - 1.205748 + - 1.0e-06 + - - -1.034861 + - -1.0e-06 + - 2.0e-06 + - - -0.241876 + - -1.205756 + - 1.0e-06 + - - 1.132802 + - -1.191481 + - 0.0 + - - -2.41449 + - 4.0e-06 + - 2.0e-06 + - - 2.951296 + - -1.6e-05 + - -1.0e-06 + - - 1.661929 + - 2.142563 + - 0.0 + - - -0.764375 + - 2.158785 + - 1.0e-06 + - - -0.764391 + - -2.158789 + - 1.0e-06 + - - 1.661913 + - -2.142586 + - 0.0 + - - -2.974719 + - 0.92842 + - 3.0e-06 + - - -2.974725 + - -0.928408 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.717345677225474 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.872533 + - -1.2e-05 + - 0.0 + - - 1.135549 + - 1.195061 + - 0.0 + - - -0.242131 + - 1.207905 + - 1.0e-06 + - - -1.03561 + - -1.0e-06 + - 2.0e-06 + - - -0.24214 + - -1.207913 + - 1.0e-06 + - - 1.13554 + - -1.19508 + - 0.0 + - - -2.419124 + - 4.0e-06 + - 2.0e-06 + - - 2.955411 + - -1.6e-05 + - -1.0e-06 + - - 1.664744 + - 2.145972 + - 0.0 + - - -0.765367 + - 2.160242 + - 1.0e-06 + - - -0.765383 + - -2.160246 + - 1.0e-06 + - - 1.664727 + - -2.145995 + - 0.0 + - - -2.980547 + - 0.926927 + - 3.0e-06 + - - -2.980555 + - -0.926915 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.210745110294709 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.863088 + - -1.2e-05 + - -0.0 + - - 1.127804 + - 1.188988 + - 0.0 + - - -0.239675 + - 1.211165 + - 1.0e-06 + - - -1.035448 + - -1.0e-06 + - 2.0e-06 + - - -0.239685 + - -1.211173 + - 1.0e-06 + - - 1.127795 + - -1.189007 + - 0.0 + - - -2.405106 + - 4.0e-06 + - 2.0e-06 + - - 2.936265 + - -1.6e-05 + - -1.0e-06 + - - 1.656619 + - 2.129499 + - 0.0 + - - -0.759065 + - 2.153528 + - 1.0e-06 + - - -0.759082 + - -2.153532 + - 1.0e-06 + - - 1.656603 + - -2.129522 + - 0.0 + - - -2.966231 + - 0.91844 + - 3.0e-06 + - - -2.966238 + - -0.918428 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 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12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.343487200381425 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.878398 + - -1.2e-05 + - -0.0 + - - 1.137943 + - 1.195451 + - 0.0 + - - -0.241711 + - 1.209721 + - 1.0e-06 + - - -1.042746 + - -1.0e-06 + - 2.0e-06 + - - -0.24172 + - -1.209729 + - 1.0e-06 + - - 1.137934 + - -1.19547 + - 0.0 + - - -2.422209 + - 4.0e-06 + - 2.0e-06 + - - 2.963892 + - -1.6e-05 + - -1.0e-06 + - - 1.667544 + - 2.150374 + - 0.0 + - - -0.765948 + - 2.165257 + - 1.0e-06 + - - -0.765964 + - -2.165261 + - 1.0e-06 + - - 1.667528 + - -2.150397 + - 0.0 + - - -2.987644 + - 0.927434 + - 3.0e-06 + - - -2.987651 + - -0.927421 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.14091451629835 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8699218405 + - -1.72778e-05 + - 2.5004e-06 + - - 1.1327892217 + - 1.1911915826 + - 1.413e-07 + - - -0.2421394558 + - 1.2061928895 + - -2.4661e-06 + - - -1.035781738 + - 2.45951e-05 + - -1.2827e-06 + - - -0.2421590181 + - -1.2061571717 + - -2.4901e-06 + - - 1.1327645128 + - -1.191215233 + - 1.472e-07 + - - -2.414980598 + - -5.274e-06 + - 1.1267e-06 + - - 2.9529864833 + - -2.86787e-05 + - 4.5687e-06 + - - 1.6613139487 + - 2.1426553409 + - 3.295e-07 + - - -0.7650393318 + - 2.1590061975 + - -4.2254e-06 + - - -0.765095147 + - -2.1589498335 + - -4.0032e-06 + - - 1.6612531982 + - -2.1426995897 + - 4.673e-07 + - - -2.9740007763 + - 0.928800345 + - 8.7483e-06 + - - -2.973906966 + - -0.9288684456 + - 8.0546e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.097288066710007 + value: 33.88476175153384 class: ThermoData xyz_dict: coords: @@ -99,6 +1107,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.29920743147865 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.868199 + - -1.2e-05 + - 0.0 + - - 1.132811 + - 1.191462 + - 0.0 + - - -0.241867 + - 1.205748 + - 1.0e-06 + - - -1.034861 + - -1.0e-06 + - 2.0e-06 + - - -0.241876 + - -1.205756 + - 1.0e-06 + - - 1.132802 + - -1.191481 + - 0.0 + - - -2.41449 + - 4.0e-06 + - 2.0e-06 + - - 2.951296 + - -1.6e-05 + - -1.0e-06 + - - 1.661929 + - 2.142563 + - 0.0 + - - -0.764375 + - 2.158785 + - 1.0e-06 + - - -0.764391 + - -2.158789 + - 1.0e-06 + - - 1.661913 + - -2.142586 + - 0.0 + - - -2.974719 + - 0.92842 + - 3.0e-06 + - - -2.974725 + - -0.928408 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 @@ -128,5 +1220,5 @@ reference_data: units: kJ/mol value: 123.10000000000007 class: ThermoData -smiles: c1ccc(cc1)[CH2-] +smiles: '[C-]C1=CC=CC=C1' symmetry_number: 2.0 diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index 40eb61a5b4..73563a101e 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -11,13 +11,781 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.09185037415683 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.321775784 + - -0.7404700639 + - 0.0 + - - 0.3155869124 + - -1.0372e-06 + - -1.1300790012 + - - -0.3217706212 + - 0.7404729343 + - 0.0 + - - 0.3155869124 + - -1.0372e-06 + - 1.1300790012 + - - -1.1515043965 + - -1.4246035724 + - 0.0 + - - 1.4010307468 + - -6.3239e-06 + - -1.2138525401 + - - -0.2124125732 + - 1.1884e-06 + - -2.0768513308 + - - -1.151496422 + - 1.4246094067 + - 0.0 + - - 1.4010307468 + - -6.3239e-06 + - 1.2138525401 + - - -0.2124125732 + - 1.1884e-06 + - 2.0768513308 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.0679319052112 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.321775784 + - -0.7404700639 + - 0.0 + - - 0.3155869124 + - -1.0372e-06 + - -1.1300790012 + - - -0.3217706212 + - 0.7404729343 + - 0.0 + - - 0.3155869124 + - -1.0372e-06 + - 1.1300790012 + - - -1.1515043965 + - -1.4246035724 + - 0.0 + - - 1.4010307468 + - -6.3239e-06 + - -1.2138525401 + - - -0.2124125732 + - 1.1884e-06 + - -2.0768513308 + - - -1.151496422 + - 1.4246094067 + - 0.0 + - - 1.4010307468 + - -6.3239e-06 + - 1.2138525401 + - - -0.2124125732 + - 1.1884e-06 + - 2.0768513308 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.70448315648643 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.321775784 + - -0.7404700639 + - 0.0 + - - 0.3155869124 + - -1.0372e-06 + - -1.1300790012 + - - -0.3217706212 + - 0.7404729343 + - 0.0 + - - 0.3155869124 + - -1.0372e-06 + - 1.1300790012 + - - -1.1515043965 + - -1.4246035724 + - 0.0 + - - 1.4010307468 + - -6.3239e-06 + - -1.2138525401 + - - -0.2124125732 + - 1.1884e-06 + - -2.0768513308 + - - -1.151496422 + - 1.4246094067 + - 0.0 + - - 1.4010307468 + - -6.3239e-06 + - 1.2138525401 + - - -0.2124125732 + - 1.1884e-06 + - 2.0768513308 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.783493569865556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.321775784 + - -0.7404700639 + - 0.0 + - - 0.3155869124 + - -1.0372e-06 + - -1.1300790012 + - - -0.3217706212 + - 0.7404729343 + - 0.0 + - - 0.3155869124 + - -1.0372e-06 + - 1.1300790012 + - - -1.1515043965 + - -1.4246035724 + - 0.0 + - - 1.4010307468 + - -6.3239e-06 + - -1.2138525401 + - - -0.2124125732 + - 1.1884e-06 + - -2.0768513308 + - - -1.151496422 + - 1.4246094067 + - 0.0 + - - 1.4010307468 + - -6.3239e-06 + - 1.2138525401 + - - -0.2124125732 + - 1.1884e-06 + - 2.0768513308 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.75262388713556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.323156 + - -0.739178 + - 0.0 + - - 0.315394 + - -1.0e-06 + - -1.132707 + - - -0.323151 + - 0.739179 + - 0.0 + - - 0.315394 + - -1.0e-06 + - 1.132707 + - - -1.151671 + - -1.444291 + - 0.0 + - - 1.411404 + - -5.0e-06 + - -1.2306 + - - -0.221048 + - 0.0 + - -2.087677 + - - -1.151661 + - 1.444298 + - 0.0 + - - 1.411404 + - -5.0e-06 + - 1.2306 + - - -0.221048 + - 0.0 + - 2.087677 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.73093179591415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.318863 + - -0.73911 + - 0.0 + - - 0.314958 + - -2.0e-06 + - -1.130817 + - - -0.318857 + - 0.739111 + - 0.0 + - - 0.314958 + - -2.0e-06 + - 1.130817 + - - -1.147734 + - -1.425374 + - 0.0 + - - 1.400277 + - -6.0e-06 + - -1.224277 + - - -0.217713 + - 2.0e-06 + - -2.075739 + - - -1.147725 + - 1.425379 + - 0.0 + - - 1.400277 + - -6.0e-06 + - 1.224277 + - - -0.217713 + - 2.0e-06 + - 2.075739 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.77939536939391 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.315531 + - -0.742483 + - 0.0 + - - 0.31446 + - -2.0e-06 + - -1.133931 + - - -0.315528 + - 0.742484 + - 0.0 + - - 0.31446 + - -2.0e-06 + - 1.133931 + - - -1.148136 + - -1.424438 + - 0.0 + - - 1.399478 + - -6.0e-06 + - -1.232215 + - - -0.219345 + - 1.0e-06 + - -2.078173 + - - -1.148127 + - 1.424445 + - 0.0 + - - 1.399478 + - -6.0e-06 + - 1.232215 + - - -0.219345 + - 1.0e-06 + - 2.078173 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.03295298576463 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.362779 + - -0.741856 + - -0.0 + - - 0.314463 + - -1.0e-06 + - -1.131356 + - - -0.362774 + - 0.741857 + - 0.0 + - - 0.314463 + - -1.0e-06 + - 1.131356 + - - -1.11762 + - -1.487541 + - -0.0 + - - 1.388644 + - -5.0e-06 + - -1.186121 + - - -0.191784 + - 0.0 + - -2.078606 + - - -1.11761 + - 1.487548 + - 0.0 + - - 1.388644 + - -5.0e-06 + - 1.186121 + - - -0.191784 + - 0.0 + - 2.078606 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.36882803141398 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.316843 + - -0.7453 + - 0.0 + - - 0.315209 + - -8.0e-06 + - -1.13679 + - - -0.316847 + - 0.745296 + - 0.0 + - - 0.315209 + - -8.0e-06 + - 1.13679 + - - -1.149574 + - -1.430179 + - 0.0 + - - 1.401925 + - 8.0e-06 + - -1.237452 + - - -0.219795 + - -1.5e-05 + - -2.082694 + - - -1.149549 + - 1.430209 + - 0.0 + - - 1.401925 + - 8.0e-06 + - 1.237452 + - - -0.219795 + - -1.5e-05 + - 2.082694 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.12344540245256 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.321885 + - -0.743192 + - -0.0 + - - 0.314032 + - -1.0e-06 + - -1.135353 + - - -0.32188 + - 0.743193 + - 0.0 + - - 0.314032 + - -1.0e-06 + - 1.135353 + - - -1.143696 + - -1.440766 + - 0.0 + - - 1.401681 + - -5.0e-06 + - -1.236789 + - - -0.219208 + - 0.0 + - -2.08346 + - - -1.143686 + - 1.440773 + - -0.0 + - - 1.401681 + - -5.0e-06 + - 1.236789 + - - -0.219208 + - 0.0 + - 2.08346 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.989472277095324 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.321885 + - -0.743192 + - -0.0 + - - 0.314032 + - -1.0e-06 + - -1.135353 + - - -0.32188 + - 0.743193 + - 0.0 + - - 0.314032 + - -1.0e-06 + - 1.135353 + - - -1.143696 + - -1.440766 + - 0.0 + - - 1.401681 + - -5.0e-06 + - -1.236789 + - - -0.219208 + - 0.0 + - -2.08346 + - - -1.143686 + - 1.440773 + - -0.0 + - - 1.401681 + - -5.0e-06 + - 1.236789 + - - -0.219208 + - 0.0 + - 2.08346 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.756787720352904 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.321790689 + - -0.7403670112 + - 0.0 + - - 0.3156013818 + - -1.0576e-06 + - -1.1301059914 + - - -0.3217854421 + - 0.7403699361 + - 0.0 + - - 0.3156013818 + - -1.0576e-06 + - 1.1301059914 + - - -1.1512954953 + - -1.4247766976 + - 0.0 + - - 1.4010259334 + - -6.4155e-06 + - -1.2142902183 + - - -0.2126143537 + - 1.207e-06 + - -2.0767475174 + - - -1.1512874191 + - 1.4247825973 + - 0.0 + - - 1.4010259334 + - -6.4155e-06 + - 1.2142902183 + - - -0.2126143537 + - 1.207e-06 + - 2.0767475174 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.263305519629625 + value: 53.11485838037506 class: ThermoData xyz_dict: coords: @@ -75,6 +843,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.353431039070635 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.318863 + - -0.73911 + - 0.0 + - - 0.314958 + - -2.0e-06 + - -1.130817 + - - -0.318857 + - 0.739111 + - 0.0 + - - 0.314958 + - -2.0e-06 + - 1.130817 + - - -1.147734 + - -1.425374 + - 0.0 + - - 1.400277 + - -6.0e-06 + - -1.224277 + - - -0.217713 + - 2.0e-06 + - -2.075739 + - - -1.147725 + - 1.425379 + - 0.0 + - - 1.400277 + - -6.0e-06 + - 1.224277 + - - -0.217713 + - 2.0e-06 + - 2.075739 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Bromine monochloride.yml b/input/reference_sets/main/Bromine monochloride.yml index 00e08e6174..57427e4622 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -3,13 +3,229 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 Cl u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.4326241732665577 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.712415 + - - 0.0 + - 0.0 + - -1.451347 + isotopes: + - 79 + - 35 + symbols: + - Br + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.5240300982259183 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.698098 + - - 0.0 + - 0.0 + - -1.43703 + isotopes: + - 79 + - 35 + symbols: + - Br + - Cl + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.6751811404921364 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.713156 + - - 0.0 + - 0.0 + - -1.452087 + isotopes: + - 79 + - 35 + symbols: + - Br + - Cl + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.5500779563709863 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.699666 + - - 0.0 + - 0.0 + - -1.438597 + isotopes: + - 79 + - 35 + symbols: + - Br + - Cl + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.895457855647524 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.724296 + - - 0.0 + - 0.0 + - -1.463227 + isotopes: + - 79 + - 35 + symbols: + - Br + - Cl + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.31263408933878 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.71377 + - - 0.0 + - 0.0 + - -1.452702 + isotopes: + - 79 + - 35 + symbols: + - Br + - Cl + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.874437167215232 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.71377 + - - 0.0 + - 0.0 + - -1.452702 + isotopes: + - 79 + - 35 + symbols: + - Br + - Cl + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.80797996757385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.724282 + - - 0.0 + - 0.0 + - -1.463214 + isotopes: + - 79 + - 35 + symbols: + - Br + - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.32814586007484 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6987890704 + - - 0.0 + - 0.0 + - -1.4386833802 + isotopes: + - 79 + - 35 + symbols: + - Br + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.2945308882386026 + value: 3.2983821782917118 class: ThermoData xyz_dict: coords: @@ -27,6 +243,30 @@ calculated_data: symbols: - Br - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.9264490993242105 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.698098 + - - 0.0 + - 0.0 + - -1.43703 + isotopes: + - 79 + - 35 + symbols: + - Br + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Bromine monofluoride.yml b/input/reference_sets/main/Bromine monofluoride.yml index ef8fbd4ec8..01c805c3ee 100644 --- a/input/reference_sets/main/Bromine monofluoride.yml +++ b/input/reference_sets/main/Bromine monofluoride.yml @@ -3,13 +3,205 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.319016567315158 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.367255 + - - 0.0 + - 0.0 + - -1.404514 + isotopes: + - 79 + - 19 + symbols: + - Br + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.24428918865729 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.358812 + - - 0.0 + - 0.0 + - -1.396071 + isotopes: + - 79 + - 19 + symbols: + - Br + - F + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.042644133618033 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.368657 + - - 0.0 + - 0.0 + - -1.405916 + isotopes: + - 79 + - 19 + symbols: + - Br + - F + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.59610848642874 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.359936 + - - 0.0 + - 0.0 + - -1.397195 + isotopes: + - 79 + - 19 + symbols: + - Br + - F + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.123268233297564 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.385096 + - - 0.0 + - 0.0 + - -1.422355 + isotopes: + - 79 + - 19 + symbols: + - Br + - F + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.952091249443225 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.365625 + - - 0.0 + - 0.0 + - -1.402884 + isotopes: + - 79 + - 19 + symbols: + - Br + - F + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.857651038825473 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.365625 + - - 0.0 + - 0.0 + - -1.402884 + isotopes: + - 79 + - 19 + symbols: + - Br + - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.19740059782401 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3591768568 + - - 0.0 + - 0.0 + - -1.3967988874 + isotopes: + - 79 + - 19 + symbols: + - Br + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.043502102887357 + value: -15.620254529098862 class: ThermoData xyz_dict: coords: @@ -27,6 +219,30 @@ calculated_data: symbols: - Br - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.340800222809083 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.358812 + - - 0.0 + - 0.0 + - -1.396071 + isotopes: + - 79 + - 19 + symbols: + - Br + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Bromine monoxide.yml b/input/reference_sets/main/Bromine monoxide.yml index 88f797192d..3bc0d1ea06 100644 --- a/input/reference_sets/main/Bromine monoxide.yml +++ b/input/reference_sets/main/Bromine monoxide.yml @@ -4,13 +4,205 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.499935002194707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.327101 + - - 0.0 + - 0.0 + - -1.399025 + isotopes: + - 79 + - 16 + symbols: + - Br + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.710289277431404 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.317067 + - - 0.0 + - 0.0 + - -1.388991 + isotopes: + - 79 + - 16 + symbols: + - Br + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.872664275519707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.329037 + - - 0.0 + - 0.0 + - -1.400961 + isotopes: + - 79 + - 16 + symbols: + - Br + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.022866398598026 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.392862 + - - 0.0 + - 0.0 + - -1.464786 + isotopes: + - 79 + - 16 + symbols: + - Br + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.719773996860084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.342151 + - - 0.0 + - 0.0 + - -1.414075 + isotopes: + - 79 + - 16 + symbols: + - Br + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.217305065319444 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.331403 + - - 0.0 + - 0.0 + - -1.403327 + isotopes: + - 79 + - 16 + symbols: + - Br + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.8291385288538 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.331403 + - - 0.0 + - 0.0 + - -1.403327 + isotopes: + - 79 + - 16 + symbols: + - Br + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.222906886070618 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3180368148 + - - 0.0 + - 0.0 + - -1.3914110649 + isotopes: + - 79 + - 16 + symbols: + - Br + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.56771689255115 + value: 30.90478717510476 class: ThermoData xyz_dict: coords: @@ -28,6 +220,30 @@ calculated_data: symbols: - Br - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.711859469420155 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.317067 + - - 0.0 + - 0.0 + - -1.388991 + isotopes: + - 79 + - 16 + symbols: + - Br + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Bromodifluoromethane.yml b/input/reference_sets/main/Bromodifluoromethane.yml index 14014f44e0..7e006821cf 100644 --- a/input/reference_sets/main/Bromodifluoromethane.yml +++ b/input/reference_sets/main/Bromodifluoromethane.yml @@ -6,13 +6,364 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -98.6962989875317 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.935877 + - -0.36617 + - 0.0 + - - 1.49992 + - 0.161389 + - -1.080336 + - - 1.49992 + - 0.161389 + - 1.080336 + - - -0.965972 + - 0.020891 + - 0.0 + - - 1.058308 + - -1.458844 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 79 + - 1 + symbols: + - C + - F + - F + - Br + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -98.9630362638667 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.932186 + - -0.370779 + - 0.0 + - - 1.502006 + - 0.160452 + - -1.082275 + - - 1.502006 + - 0.160452 + - 1.082275 + - - -0.967653 + - 0.020655 + - 0.0 + - - 1.059509 + - -1.452126 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 79 + - 1 + symbols: + - C + - F + - F + - Br + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -99.5801643426247 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.935039 + - -0.3733 + - 0.0 + - - 1.507474 + - 0.161975 + - -1.08803 + - - 1.507474 + - 0.161975 + - 1.08803 + - - -0.981742 + - 0.021523 + - 0.0 + - - 1.059809 + - -1.453518 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 79 + - 1 + symbols: + - C + - F + - F + - Br + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -110.61943081582878 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.923206 + - -0.38008 + - -0.0 + - - 1.504349 + - 0.16234 + - -1.100473 + - - 1.504349 + - 0.16234 + - 1.100473 + - - -0.955574 + - 0.014332 + - 0.0 + - - 1.051724 + - -1.440278 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 79 + - 1 + symbols: + - C + - F + - F + - Br + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -106.49804180225249 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.938669 + - -0.374246 + - -0.0 + - - 1.506966 + - 0.162642 + - -1.089882 + - - 1.506966 + - 0.162642 + - 1.089882 + - - -0.984279 + - 0.022587 + - 0.0 + - - 1.059733 + - -1.45497 + - -0.0 + isotopes: + - 12 + - 19 + - 19 + - 79 + - 1 + symbols: + - C + - F + - F + - Br + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -100.94586194459289 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.947001 + - -0.371908 + - 0.0 + - - 1.502046 + - 0.162504 + - -1.083675 + - - 1.502046 + - 0.162504 + - 1.083675 + - - -0.981003 + - 0.023393 + - -0.0 + - - 1.057964 + - -1.457838 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 79 + - 1 + symbols: + - C + - F + - F + - Br + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -100.8302299535037 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.947001 + - -0.371908 + - 0.0 + - - 1.502046 + - 0.162504 + - -1.083675 + - - 1.502046 + - 0.162504 + - 1.083675 + - - -0.981003 + - 0.023393 + - 0.0 + - - 1.057964 + - -1.457838 + - -0.0 + isotopes: + - 12 + - 19 + - 19 + - 79 + - 1 + symbols: + - C + - F + - F + - Br + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -106.27915223350762 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.938673 + - -0.374238 + - -0.0 + - - 1.506972 + - 0.162636 + - -1.089886 + - - 1.506972 + - 0.162636 + - 1.089886 + - - -0.984281 + - 0.022584 + - 0.0 + - - 1.059718 + - -1.454964 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 79 + - 1 + symbols: + - C + - F + - F + - Br + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -104.48366130908113 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.9273140949 + - -0.3741658107 + - 0.0 + - - 1.5002924047 + - 0.1620031859 + - -1.0856555762 + - - 1.5002924047 + - 0.1620031859 + - 1.0856555762 + - - -0.9608688649 + - 0.0223385446 + - 0.0 + - - 1.0612313775 + - -1.4529147368 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 79 + - 1 + symbols: + - C + - F + - F + - Br + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -102.64123529125068 + value: -104.85867994332953 class: ThermoData xyz_dict: coords: @@ -45,6 +396,45 @@ calculated_data: - F - Br - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -106.34159820722664 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.932186 + - -0.370779 + - 0.0 + - - 1.502006 + - 0.160452 + - -1.082275 + - - 1.502006 + - 0.160452 + - 1.082275 + - - -0.967653 + - 0.020655 + - 0.0 + - - 1.059509 + - -1.452126 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 79 + - 1 + symbols: + - C + - F + - F + - Br + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Bromotrichloromethane.yml b/input/reference_sets/main/Bromotrichloromethane.yml index 463f3bac03..e98aa5cba0 100644 --- a/input/reference_sets/main/Bromotrichloromethane.yml +++ b/input/reference_sets/main/Bromotrichloromethane.yml @@ -6,13 +6,325 @@ adjacency_list: | 4 Cl u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.645937798566662 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.412151 + - 8.3e-05 + - 0.000472 + - - -1.002901 + - -0.066443 + - -1.671672 + - - -0.998814 + - 1.48228 + - 0.780345 + - - -0.998993 + - -1.415487 + - 0.895579 + - - 1.533056 + - -0.000224 + - -0.002542 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 79 + symbols: + - C + - Cl + - Cl + - Cl + - Br + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.646090304196862 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.412481 + - 2.5e-05 + - 0.000458 + - - -1.002253 + - -0.066132 + - -1.66418 + - - -0.998204 + - 1.475734 + - 0.776865 + - - -0.998395 + - -1.409213 + - 0.891591 + - - 1.53153 + - -0.000203 + - -0.002551 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 79 + symbols: + - C + - Cl + - Cl + - Cl + - Br + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.948689265162792 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.418264 + - 5.9e-05 + - 0.000524 + - - -1.006141 + - -0.066483 + - -1.67304 + - - -1.00211 + - 1.483569 + - 0.78098 + - - -1.002302 + - -1.41672 + - 0.896331 + - - 1.549016 + - -0.000214 + - -0.002611 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 79 + symbols: + - C + - Cl + - Cl + - Cl + - Br + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.76990472567364 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.408652 + - 4.6e-05 + - 0.000488 + - - -1.00193 + - -0.066546 + - -1.674761 + - - -0.997858 + - 1.485073 + - 0.781772 + - - -0.998055 + - -1.418157 + - 0.897246 + - - 1.526692 + - -0.000206 + - -0.002562 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 79 + symbols: + - C + - Cl + - Cl + - Cl + - Br + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.375712709411967 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.415635 + - 5.1e-05 + - 0.000485 + - - -1.009575 + - -0.066756 + - -1.68008 + - - -1.005502 + - 1.489795 + - 0.784268 + - - -1.005685 + - -1.422662 + - 0.900109 + - - 1.556593 + - -0.000218 + - -0.002598 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 79 + symbols: + - C + - Cl + - Cl + - Cl + - Br + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.857486028772101 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.415173 + - 3.8e-05 + - 0.000497 + - - -1.007533 + - -0.066665 + - -1.67771 + - - -1.00344 + - 1.487696 + - 0.783153 + - - -1.003642 + - -1.420656 + - 0.898826 + - - 1.549985 + - -0.000204 + - -0.002583 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 79 + symbols: + - C + - Cl + - Cl + - Cl + - Br + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.260265656712502 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.415173 + - 3.8e-05 + - 0.000497 + - - -1.007533 + - -0.066665 + - -1.67771 + - - -1.00344 + - 1.487696 + - 0.783153 + - - -1.003642 + - -1.420656 + - 0.898826 + - - 1.549985 + - -0.000204 + - -0.002583 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 79 + symbols: + - C + - Cl + - Cl + - Cl + - Br + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.4271164992605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4112552846 + - 8.84342e-05 + - 0.0005629583 + - - -1.0009492858 + - -0.067324498 + - -1.6605337487 + - - -0.9956221934 + - 1.4737937599 + - 0.7735589679 + - - -0.995882899 + - -1.406205392 + - 0.8902408582 + - - 1.5239787468 + - -0.0001433255 + - -0.0016828876 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 79 + symbols: + - C + - Cl + - Cl + - Cl + - Br LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.369977814972195 + value: -9.735087440062363 class: ThermoData xyz_dict: coords: @@ -45,6 +357,45 @@ calculated_data: - Cl - Cl - Br + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.310750201182528 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.412481 + - 2.5e-05 + - 0.000458 + - - -1.002253 + - -0.066132 + - -1.66418 + - - -0.998204 + - 1.475734 + - 0.776865 + - - -0.998395 + - -1.409213 + - 0.891591 + - - 1.53153 + - -0.000203 + - -0.002551 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 79 + symbols: + - C + - Cl + - Cl + - Cl + - Br charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Bromotrifluoromethane.yml b/input/reference_sets/main/Bromotrifluoromethane.yml index 18dc77103b..ece0691318 100644 --- a/input/reference_sets/main/Bromotrifluoromethane.yml +++ b/input/reference_sets/main/Bromotrifluoromethane.yml @@ -6,13 +6,364 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -151.97055163924725 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.812851 + - -0.000193 + - 5.1e-05 + - - -1.26492 + - -0.503395 + - -1.131892 + - - -1.264508 + - -0.729227 + - 1.001739 + - - -1.265504 + - 1.231431 + - 0.130531 + - - 1.118237 + - 0.000758 + - -0.000232 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 79 + symbols: + - C + - F + - F + - F + - Br + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -152.22914766602585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.811175 + - -0.000173 + - 5.4e-05 + - - -1.266841 + - -0.504213 + - -1.133703 + - - -1.266432 + - -0.730409 + - 1.00334 + - - -1.267468 + - 1.233435 + - 0.130742 + - - 1.122369 + - 0.000735 + - -0.000237 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 79 + symbols: + - C + - F + - F + - F + - Br + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -151.87999311949258 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.812658 + - -0.00017 + - 5.7e-05 + - - -1.270941 + - -0.507023 + - -1.140048 + - - -1.270512 + - -0.734503 + - 1.008959 + - - -1.271587 + - 1.240346 + - 0.13146 + - - 1.136149 + - 0.000725 + - -0.000232 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 79 + symbols: + - C + - F + - F + - F + - Br + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -167.64124686062448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.793511 + - -0.000171 + - 5.4e-05 + - - -1.266671 + - -0.508723 + - -1.143881 + - - -1.26624 + - -0.736968 + - 1.012353 + - - -1.267311 + - 1.244507 + - 0.131902 + - - 1.104185 + - 0.000728 + - -0.000231 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 79 + symbols: + - C + - F + - F + - F + - Br + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -161.89042263047722 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.814297 + - -0.000155 + - 3.7e-05 + - - -1.270384 + - -0.507713 + - -1.141557 + - - -1.269942 + - -0.735475 + - 1.010289 + - - -1.271016 + - 1.24199 + - 0.13165 + - - 1.136092 + - 0.000728 + - -0.000223 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 79 + symbols: + - C + - F + - F + - F + - Br + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -155.66046295472492 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.822201 + - -0.000183 + - 5.8e-05 + - - -1.266712 + - -0.505539 + - -1.136719 + - - -1.266294 + - -0.732353 + - 1.006015 + - - -1.267349 + - 1.236717 + - 0.131078 + - - 1.133008 + - 0.000732 + - -0.000236 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 79 + symbols: + - C + - F + - F + - F + - Br + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -155.56874311787354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.822201 + - -0.000183 + - 5.8e-05 + - - -1.266712 + - -0.505539 + - -1.136719 + - - -1.266294 + - -0.732353 + - 1.006015 + - - -1.267349 + - 1.236717 + - 0.131078 + - - 1.133008 + - 0.000732 + - -0.000236 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 79 + symbols: + - C + - F + - F + - F + - Br + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -161.6070609067574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.814299 + - -0.000183 + - 5.6e-05 + - - -1.270378 + - -0.507687 + - -1.141568 + - - -1.269952 + - -0.73547 + - 1.010307 + - - -1.271012 + - 1.241978 + - 0.131635 + - - 1.136093 + - 0.000736 + - -0.000233 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 79 + symbols: + - C + - F + - F + - F + - Br + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -160.59453122972766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.8058968649 + - 0.0001145012 + - -2.61667e-05 + - - -1.2662564148 + - -0.41094598 + - -1.1745231531 + - - -1.2653578023 + - -0.8123392578 + - 0.9429624859 + - - -1.2674828772 + - 1.2222875969 + - 0.2318111839 + - - 1.1150644297 + - 0.0002369074 + - -5.99328e-05 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 79 + symbols: + - C + - F + - F + - F + - Br LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -157.59796583087243 + value: -160.70075318265393 class: ThermoData xyz_dict: coords: @@ -45,6 +396,45 @@ calculated_data: - F - F - Br + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -161.97256318872982 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.811175 + - -0.000173 + - 5.4e-05 + - - -1.266841 + - -0.504213 + - -1.133703 + - - -1.266432 + - -0.730409 + - 1.00334 + - - -1.267468 + - 1.233435 + - 0.130742 + - - 1.122369 + - 0.000735 + - -0.000237 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 79 + symbols: + - C + - F + - F + - F + - Br charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index 53a808d869..b3aefa0db6 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -16,13 +16,1170 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.19354172283677 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9866897153 + - 0.2166459128 + - 0.8438442579 + - - -1.5144001505 + - -0.1474951114 + - -0.5580213976 + - - -0.151646205 + - -0.8292433863 + - -0.5512953806 + - - 0.9564934638 + - 0.1166801551 + - -0.1216646788 + - - 1.9916469241 + - -0.4609815698 + - 0.5474613142 + - - 0.9384865519 + - 1.304661557 + - -0.3741412243 + - - -1.2898228023 + - 0.9083472264 + - 1.3194855992 + - - -2.9644792433 + - 0.698189138 + - 0.8181476762 + - - -2.0694447062 + - -0.6716839066 + - 1.4750916827 + - - -1.4462716667 + - 0.7511448134 + - -1.1708166133 + - - -2.2378527394 + - -0.812938486 + - -1.0353973362 + - - -0.1644762549 + - -1.7131930185 + - 0.0929729428 + - - 0.1076422719 + - -1.1715576692 + - -1.5573208135 + - - 2.013105059 + - -1.4435915736 + - 0.7449345037 + - - 2.7796348402 + - 0.1113365873 + - 0.7966261479 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.34167177646139 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9866897153 + - 0.2166459128 + - 0.8438442579 + - - -1.5144001505 + - -0.1474951114 + - -0.5580213976 + - - -0.151646205 + - -0.8292433863 + - -0.5512953806 + - - 0.9564934638 + - 0.1166801551 + - -0.1216646788 + - - 1.9916469241 + - -0.4609815698 + - 0.5474613142 + - - 0.9384865519 + - 1.304661557 + - -0.3741412243 + - - -1.2898228023 + - 0.9083472264 + - 1.3194855992 + - - -2.9644792433 + - 0.698189138 + - 0.8181476762 + - - -2.0694447062 + - -0.6716839066 + - 1.4750916827 + - - -1.4462716667 + - 0.7511448134 + - -1.1708166133 + - - -2.2378527394 + - -0.812938486 + - -1.0353973362 + - - -0.1644762549 + - -1.7131930185 + - 0.0929729428 + - - 0.1076422719 + - -1.1715576692 + - -1.5573208135 + - - 2.013105059 + - -1.4435915736 + - 0.7449345037 + - - 2.7796348402 + - 0.1113365873 + - 0.7966261479 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.95092663030763 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9866897153 + - 0.2166459128 + - 0.8438442579 + - - -1.5144001505 + - -0.1474951114 + - -0.5580213976 + - - -0.151646205 + - -0.8292433863 + - -0.5512953806 + - - 0.9564934638 + - 0.1166801551 + - -0.1216646788 + - - 1.9916469241 + - -0.4609815698 + - 0.5474613142 + - - 0.9384865519 + - 1.304661557 + - -0.3741412243 + - - -1.2898228023 + - 0.9083472264 + - 1.3194855992 + - - -2.9644792433 + - 0.698189138 + - 0.8181476762 + - - -2.0694447062 + - -0.6716839066 + - 1.4750916827 + - - -1.4462716667 + - 0.7511448134 + - -1.1708166133 + - - -2.2378527394 + - -0.812938486 + - -1.0353973362 + - - -0.1644762549 + - -1.7131930185 + - 0.0929729428 + - - 0.1076422719 + - -1.1715576692 + - -1.5573208135 + - - 2.013105059 + - -1.4435915736 + - 0.7449345037 + - - 2.7796348402 + - 0.1113365873 + - 0.7966261479 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.53351962359851 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9866897153 + - 0.2166459128 + - 0.8438442579 + - - -1.5144001505 + - -0.1474951114 + - -0.5580213976 + - - -0.151646205 + - -0.8292433863 + - -0.5512953806 + - - 0.9564934638 + - 0.1166801551 + - -0.1216646788 + - - 1.9916469241 + - -0.4609815698 + - 0.5474613142 + - - 0.9384865519 + - 1.304661557 + - -0.3741412243 + - - -1.2898228023 + - 0.9083472264 + - 1.3194855992 + - - -2.9644792433 + - 0.698189138 + - 0.8181476762 + - - -2.0694447062 + - -0.6716839066 + - 1.4750916827 + - - -1.4462716667 + - 0.7511448134 + - -1.1708166133 + - - -2.2378527394 + - -0.812938486 + - -1.0353973362 + - - -0.1644762549 + - -1.7131930185 + - 0.0929729428 + - - 0.1076422719 + - -1.1715576692 + - -1.5573208135 + - - 2.013105059 + - -1.4435915736 + - 0.7449345037 + - - 2.7796348402 + - 0.1113365873 + - 0.7966261479 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.9016750765977 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.059445 + - 0.24321 + - 0.819692 + - - -1.510664 + - -0.151218 + - -0.547327 + - - -0.146804 + - -0.829687 + - -0.479429 + - - 0.968671 + - 0.119093 + - -0.053614 + - - 2.077421 + - -0.4883 + - 0.454446 + - - 0.891992 + - 1.323433 + - -0.179985 + - - -1.391089 + - 0.963094 + - 1.314993 + - - -3.048726 + - 0.71546 + - 0.72836 + - - -2.168216 + - -0.634835 + - 1.477125 + - - -1.415579 + - 0.745916 + - -1.177697 + - - -2.216571 + - -0.828483 + - -1.054255 + - - -0.17579 + - -1.702384 + - 0.195793 + - - 0.13445 + - -1.217696 + - -1.473935 + - - 2.151088 + - -1.490163 + - 0.546798 + - - 2.871187 + - 0.088879 + - 0.698944 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.840558254703694 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.986501 + - 0.211939 + - 0.850894 + - - -1.514165 + - -0.146084 + - -0.552115 + - - -0.148544 + - -0.82228 + - -0.561873 + - - 0.969753 + - 0.11687 + - -0.138265 + - - 1.985717 + - -0.46066 + - 0.555514 + - - 0.974442 + - 1.29579 + - -0.419873 + - - -1.298629 + - 0.913977 + - 1.325638 + - - -2.971737 + - 0.679322 + - 0.825399 + - - -2.055501 + - -0.677352 + - 1.482956 + - - -1.456376 + - 0.755961 + - -1.163049 + - - -2.23676 + - -0.813204 + - -1.028054 + - - -0.159381 + - -1.714945 + - 0.070494 + - - 0.097993 + - -1.15422 + - -1.574861 + - - 1.986771 + - -1.434966 + - 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-1.722984 + - 0.043418 + - - 0.08924 + - -1.146649 + - -1.599212 + - - 1.956879 + - -1.423107 + - 0.832401 + - - 2.758424 + - 0.11382 + - 0.836997 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -74.26850208639718 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.095829 + - 0.274428 + - 0.788391 + - - -1.499968 + - -0.155168 + - -0.56519 + - - -0.145094 + - -0.856571 + - -0.402333 + - - 0.949247 + - 0.104504 + - 0.035784 + - - 2.129657 + - -0.494763 + - 0.33683 + - - 0.793707 + - 1.310728 + - 0.099505 + - - -1.434224 + - 0.98272 + - 1.266869 + - - -3.061979 + - 0.746522 + - 0.649008 + - - -2.230353 + - -0.583845 + - 1.439518 + - - -1.364768 + - 0.718905 + - -1.188369 + - - -2.1849 + - -0.82697 + - -1.070672 + - - -0.218494 + - -1.661228 + - 0.322835 + - - 0.167631 + - -1.298153 + - -1.345237 + - - 2.258344 + - -1.47984 + - 0.286163 + - - 2.898948 + - 0.075052 + - 0.616803 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -71.13197279892407 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.071548 + - 0.238543 + - 0.825033 + - - -1.512398 + - -0.145686 + - -0.547656 + - - -0.144153 + - -0.830097 + - -0.478531 + - - 0.979802 + - 0.120952 + - -0.063437 + - - 2.079762 + - -0.487519 + - 0.473971 + - - 0.916945 + - 1.32684 + - -0.214028 + - - -1.413988 + - 0.951663 + - 1.327313 + - - -3.055587 + - 0.705149 + - 0.729937 + - - -2.182372 + - -0.639468 + - 1.470349 + - - -1.414256 + - 0.750517 + - -1.165164 + - - -2.212298 + - -0.815341 + - -1.058169 + - - -0.175065 + - -1.691014 + - 0.199668 + - - 0.126424 + - -1.223561 + - -1.466219 + - - 2.156999 + - -1.486948 + - 0.551859 + - - 2.883658 + - 0.082292 + - 0.684981 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.20032489701801 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.080226 + - 0.246705 + - 0.816328 + - - -1.511002 + - -0.148629 + - -0.54911 + - - -0.144835 + - -0.835338 + - -0.460454 + - - 0.972752 + - 0.120591 + - -0.038927 + - - 2.086458 + - -0.489292 + - 0.467221 + - - 0.892665 + - 1.32889 + - -0.151242 + - - -1.418619 + - 0.956756 + - 1.320084 + - - -3.061089 + - 0.720289 + - 0.710485 + - - -2.202761 + - -0.628024 + - 1.465972 + - - -1.40305 + - 0.744598 + - -1.171775 + - - -2.208135 + - -0.820465 + - -1.06287 + - - -0.179908 + - -1.690999 + - 0.226214 + - - 0.136861 + - -1.241187 + - -1.441594 + - - 2.18934 + - -1.488667 + - 0.479319 + - - 2.893476 + - 0.081093 + - 0.660255 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.90846109726754 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.080226 + - 0.246705 + - 0.816328 + - - -1.511002 + - -0.148629 + - -0.54911 + - - -0.144835 + - -0.835338 + - -0.460454 + - - 0.972752 + - 0.120591 + - -0.038927 + - - 2.086458 + - -0.489292 + - 0.467221 + - - 0.892665 + - 1.32889 + - -0.151242 + - - -1.418619 + - 0.956756 + - 1.320084 + - - -3.061089 + - 0.720289 + - 0.710485 + - - -2.202761 + - -0.628024 + - 1.465972 + - - -1.40305 + - 0.744598 + - -1.171775 + - - -2.208135 + - -0.820465 + - -1.06287 + - - -0.179908 + - -1.690999 + - 0.226214 + - - 0.136861 + - -1.241187 + - -1.441594 + - - 2.18934 + - -1.488667 + - 0.479319 + - - 2.893476 + - 0.081093 + - 0.660255 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -70.03389761739629 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.071592 + - 0.238667 + - 0.824962 + - - -1.512501 + - -0.14593 + - -0.547643 + - - -0.144114 + - -0.830058 + - -0.478429 + - - 0.979672 + - 0.12104 + - -0.062953 + - - 2.079965 + - -0.487533 + - 0.473665 + - - 0.916427 + - 1.32703 + - -0.212545 + - - -1.414088 + - 0.952116 + - 1.326825 + - - -3.055749 + - 0.705013 + - 0.729796 + - - -2.182148 + - -0.639126 + - 1.47062 + - - -1.414671 + - 0.750105 + - -1.165453 + - - -2.212287 + - -0.815923 + - -1.057869 + - - -0.174973 + - -1.691081 + - 0.199645 + - - 0.126644 + - -1.223345 + - -1.46614 + - - 2.15759 + - -1.48701 + - 0.550548 + - - 2.883752 + - 0.082357 + - 0.684879 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.11363365144585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9937135178 + - 0.2478566529 + - 0.8275257243 + - - -1.5124093417 + - -0.179473901 + - -0.5535676511 + - - -0.1472642722 + - -0.8533345434 + - -0.510114964 + - - 0.9564013105 + - 0.1158883894 + - -0.1213387571 + - - 2.0068188492 + - -0.4352172462 + - 0.5459711165 + - - 0.9218260236 + - 1.2960917797 + - -0.4041909014 + - - -1.3051366911 + - 0.9681583848 + - 1.2714052748 + - - -2.9759597479 + - 0.7181036087 + - 0.7749974405 + - - -2.0709343969 + - -0.6101695777 + - 1.5001376355 + - - -1.4444557175 + - 0.6917563369 + - -1.2061600407 + - - -2.2311236344 + - -0.8678817917 + - -1.0035029755 + - - -0.1588817427 + - -1.7061207882 + - 0.1749981404 + - - 0.1164237382 + - -1.2423230769 + - -1.497985609 + - - 2.0390144846 + - -1.4113161084 + - 0.7710976516 + - - 2.7906285023 + - 0.1519599112 + - 0.7717157651 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -70.75426879129554 + value: -68.47282909818504 class: ThermoData xyz_dict: coords: @@ -105,6 +1262,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.32362676378196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.986501 + - 0.211939 + - 0.850894 + - - -1.514165 + - -0.146084 + - -0.552115 + - - -0.148544 + - -0.82228 + - -0.561873 + - - 0.969753 + - 0.11687 + - -0.138265 + - - 1.985717 + - -0.46066 + - 0.555514 + - - 0.974442 + - 1.29579 + - -0.419873 + - - -1.298629 + - 0.913977 + - 1.325638 + - - -2.971737 + - 0.679322 + - 0.825399 + - - -2.055501 + - -0.677352 + - 1.482956 + - - -1.456376 + - 0.755961 + - -1.163049 + - - -2.23676 + - -0.813204 + - -1.028054 + - - -0.159381 + - -1.714945 + - 0.070494 + - - 0.097993 + - -1.15422 + - -1.574861 + - - 1.986771 + - -1.434966 + - 0.787428 + - - 2.774843 + - 0.106172 + - 0.809675 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index 764a8b6d33..4a06861fa4 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -4,13 +4,361 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -94.36251803787775 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.19e-08 + - 1.8e-09 + - 1.6e-09 + - - -8.2e-09 + - -7.0e-10 + - 1.1583612371 + - - -8.2e-09 + - -7.0e-10 + - -1.1583612383 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -92.50432568219037 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.19e-08 + - 1.8e-09 + - 1.6e-09 + - - -8.2e-09 + - -7.0e-10 + - 1.1583612371 + - - -8.2e-09 + - -7.0e-10 + - -1.1583612383 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -93.26764665642672 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.19e-08 + - 1.8e-09 + - 1.6e-09 + - - -8.2e-09 + - -7.0e-10 + - 1.1583612371 + - - -8.2e-09 + - -7.0e-10 + - -1.1583612383 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -93.28686280966326 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.19e-08 + - 1.8e-09 + - 1.6e-09 + - - -8.2e-09 + - -7.0e-10 + - 1.1583612371 + - - -8.2e-09 + - -7.0e-10 + - -1.1583612383 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.35414346329581 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.158556 + - - 0.0 + - 0.0 + - -1.158556 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.31614346432436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.15582 + - - 0.0 + - 0.0 + - -1.15582 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.9959645556454 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.159706 + - - 0.0 + - 0.0 + - -1.159706 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -97.66834180925197 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.15576 + - - 0.0 + - 0.0 + - -1.15576 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -98.70275624014258 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.0 + - - -0.0 + - 0.0 + - 1.160435 + - - -0.0 + - 0.0 + - -1.160435 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -95.67310279080438 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.0 + - - 0.0 + - -0.0 + - 1.162879 + - - 0.0 + - -0.0 + - -1.162879 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -75.72802567113519 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.160435 + - - 0.0 + - 0.0 + - -1.160435 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -91.53305309440051 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.1e-09 + - 1.25e-08 + - 1.66e-08 + - - 2.3e-09 + - -4.7e-09 + - -1.1582300814 + - - 2.3e-09 + - -4.7e-09 + - 1.1582300689 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -94.45528336682914 + value: -92.15534822107509 class: ThermoData xyz_dict: coords: @@ -33,6 +381,35 @@ calculated_data: - C - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.30279373311679 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.15582 + - - 0.0 + - 0.0 + - -1.15582 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index 95d5920d9d..72a41195c4 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -4,13 +4,361 @@ adjacency_list: | 2 S u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.860241906886152 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.9456e-06 + - 0.0 + - 1.5477499352 + - - -3.17097e-05 + - 0.0 + - 1.41e-08 + - - 5.9456e-06 + - 0.0 + - -1.5477499405 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.70322024580719 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.9456e-06 + - 0.0 + - 1.5477499352 + - - -3.17097e-05 + - 0.0 + - 1.41e-08 + - - 5.9456e-06 + - 0.0 + - -1.5477499405 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.76471665129017 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.9456e-06 + - 0.0 + - 1.5477499352 + - - -3.17097e-05 + - 0.0 + - 1.41e-08 + - - 5.9456e-06 + - 0.0 + - -1.5477499405 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.085256390636353 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.9456e-06 + - 0.0 + - 1.5477499352 + - - -3.17097e-05 + - 0.0 + - 1.41e-08 + - - 5.9456e-06 + - 0.0 + - -1.5477499405 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.338410499844592 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.0e-06 + - 0.0 + - 1.555434 + - - -6.0e-06 + - 0.0 + - 0.0 + - - -6.0e-06 + - 0.0 + - -1.555434 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.488578360145578 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.547032 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - -1.547032 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.67228267170229 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.552718 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - -1.552718 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.551567275972118 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.0e-06 + - 0.0 + - 1.541503 + - - -7.0e-06 + - 0.0 + - 0.0 + - - -7.0e-06 + - -0.0 + - -1.541503 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.765736226125725 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 1.557808 + - - 0.0 + - -0.0 + - 0.0 + - - 0.0 + - -0.0 + - -1.557808 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.684942886459506 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.0e-06 + - 0.0 + - 1.556055 + - - -7.0e-06 + - 0.0 + - 0.0 + - - -7.0e-06 + - 0.0 + - -1.556055 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.26321906663202 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.0e-06 + - 0.0 + - 1.556055 + - - -7.0e-06 + - -0.0 + - 0.0 + - - -7.0e-06 + - -0.0 + - -1.556055 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.069463513245328 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 5.9445e-06 + - 1.5476613602 + - - 0.0 + - -3.17041e-05 + - 1.53e-08 + - - 0.0 + - 5.9445e-06 + - -1.5476613659 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.377802059125354 + value: 29.354836842618095 class: ThermoData xyz_dict: coords: @@ -33,6 +381,35 @@ calculated_data: - S - C - S + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.784615790476344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.547032 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - -1.547032 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index e5f2f1d755..a0e33d1155 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -3,13 +3,325 @@ adjacency_list: | 1 C u0 p1 c-1 {2,T} 2 O u0 p1 c+1 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.764918690287672 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.642439562 + - - 0.0 + - 0.0 + - -0.4818296715 + isotopes: + - 12 + - 16 + symbols: + - C + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.059229711582162 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.642439562 + - - 0.0 + - 0.0 + - -0.4818296715 + isotopes: + - 12 + - 16 + symbols: + - C + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.5012334086251 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.642439562 + - - 0.0 + - 0.0 + - -0.4818296715 + isotopes: + - 12 + - 16 + symbols: + - C + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.531371586048344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.642439562 + - - 0.0 + - 0.0 + - -0.4818296715 + isotopes: + - 12 + - 16 + symbols: + - C + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.08005196781824 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.644376 + - - 0.0 + - 0.0 + - -0.483766 + isotopes: + - 12 + - 16 + symbols: + - C + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.00398300478822 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.641775 + - - 0.0 + - 0.0 + - -0.481165 + isotopes: + - 12 + - 16 + symbols: + - C + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.041381050584082 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.64275 + - - 0.0 + - 0.0 + - -0.48214 + isotopes: + - 12 + - 16 + symbols: + - C + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.056379586733417 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.64478 + - - 0.0 + - 0.0 + - -0.48417 + isotopes: + - 12 + - 16 + symbols: + - C + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.90029291366124 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.643784 + - - 0.0 + - 0.0 + - -0.483174 + isotopes: + - 12 + - 16 + symbols: + - C + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.898018992818702 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.645761 + - - 0.0 + - 0.0 + - -0.485151 + isotopes: + - 12 + - 16 + symbols: + - C + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.283773896679048 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.645761 + - - 0.0 + - 0.0 + - -0.485151 + isotopes: + - 12 + - 16 + symbols: + - C + - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.110252032834936 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.643784 + - - 0.0 + - 0.0 + - -0.483174 + isotopes: + - 12 + - 16 + symbols: + - C + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.357871295923484 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6423634499 + - - 0.0 + - 0.0 + - -0.4817725874 + isotopes: + - 12 + - 16 + symbols: + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.907580120060963 + value: -25.198485364516394 class: ThermoData xyz_dict: coords: @@ -27,6 +339,30 @@ calculated_data: symbols: - C - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.446508639316114 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.641775 + - - 0.0 + - 0.0 + - -0.481165 + isotopes: + - 12 + - 16 + symbols: + - C + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 1257442521..e2d2a7a69d 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -7,13 +7,585 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -146.5537307061581 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086126738 + - -0.0 + - 0.6771937554 + - - 0.0 + - 0.0 + - -0.0991542633 + - - 0.0 + - 0.0 + - -1.3004492162 + - - -1.086126738 + - 0.0 + - 0.6771937554 + - - 1.8470236196 + - -0.0 + - 0.0817136218 + - - -1.8470236196 + - 0.0 + - 0.0817136218 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -142.70609739198125 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086126738 + - -0.0 + - 0.6771937554 + - - 0.0 + - 0.0 + - -0.0991542633 + - - 0.0 + - 0.0 + - -1.3004492162 + - - -1.086126738 + - 0.0 + - 0.6771937554 + - - 1.8470236196 + - -0.0 + - 0.0817136218 + - - -1.8470236196 + - 0.0 + - 0.0817136218 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -145.5739438191923 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086126738 + - -0.0 + - 0.6771937554 + - - 0.0 + - 0.0 + - -0.0991542633 + - - 0.0 + - 0.0 + - -1.3004492162 + - - -1.086126738 + - 0.0 + - 0.6771937554 + - - 1.8470236196 + - -0.0 + - 0.0817136218 + - - -1.8470236196 + - 0.0 + - 0.0817136218 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -145.18774051859276 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086126738 + - -0.0 + - 0.6771937554 + - - 0.0 + - 0.0 + - -0.0991542633 + - - 0.0 + - 0.0 + - -1.3004492162 + - - -1.086126738 + - 0.0 + - 0.6771937554 + - - 1.8470236196 + - -0.0 + - 0.0817136218 + - - -1.8470236196 + - 0.0 + - 0.0817136218 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -139.14419275799145 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.083392 + - 0.0 + - 0.674081 + - - 0.0 + - 0.0 + - -0.095413 + - - 0.0 + - 0.0 + - -1.296715 + - - -1.083392 + - 0.0 + - 0.674081 + - - 1.845081 + - 0.0 + - 0.081088 + - - -1.845081 + - 0.0 + - 0.081088 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -139.37395282044685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.082917 + - 0.0 + - 0.673697 + - - 0.0 + - 0.0 + - -0.099122 + - - 0.0 + - 0.0 + - -1.298811 + - - -1.082917 + - 0.0 + - 0.673697 + - - 1.84382 + - 0.0 + - 0.084375 + - - -1.84382 + - 0.0 + - 0.084375 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -136.7543347700262 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.087712 + - 0.0 + - 0.677141 + - - 0.0 + - 0.0 + - -0.103006 + - - 0.0 + - 0.0 + - -1.305482 + - - -1.087712 + - 0.0 + - 0.677141 + - - 1.853515 + - 0.0 + - 0.086208 + - - -1.853515 + - 0.0 + - 0.086208 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -147.9222116499109 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.089715 + - 0.0 + - 0.652466 + - - -0.0 + - -0.0 + - -0.120706 + - - -0.0 + - 0.0 + - -1.322758 + - - -1.089715 + - 0.0 + - 0.652466 + - - 1.901525 + - 0.0 + - 0.128371 + - - -1.901525 + - 0.0 + - 0.128371 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -149.30427960951096 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.088524 + - -0.0 + - 0.679501 + - - -0.0 + - -0.0 + - -0.102455 + - - -0.0 + - 0.0 + - -1.305322 + - - -1.088524 + - -0.0 + - 0.679501 + - - 1.848347 + - -0.0 + - 0.083493 + - - -1.848347 + - -0.0 + - 0.083493 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -145.38434377990652 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086785 + - 0.0 + - 0.680897 + - - -0.0 + - -0.0 + - -0.10367 + - - 0.0 + - 0.0 + - -1.306903 + - - -1.086785 + - 0.0 + - 0.680897 + - - 1.845953 + - -0.0 + - 0.083495 + - - -1.845953 + - -0.0 + - 0.083495 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -145.78847389253556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086785 + - -0.0 + - 0.680897 + - - -0.0 + - 0.0 + - -0.10367 + - - 0.0 + - 0.0 + - -1.306903 + - - -1.086785 + - 0.0 + - 0.680897 + - - 1.845953 + - 0.0 + - 0.083495 + - - -1.845953 + - -0.0 + - 0.083495 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -147.40747779255634 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.088544 + - -0.0 + - 0.679498 + - - 0.0 + - 0.0 + - -0.102447 + - - -0.0 + - -0.0 + - -1.305312 + - - -1.088544 + - -0.0 + - 0.679498 + - - 1.848371 + - -0.0 + - 0.083488 + - - -1.848371 + - -0.0 + - 0.083488 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -144.6266151316711 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0861243444 + - -0.0 + - 0.6770381307 + - - 0.0 + - 0.0 + - -0.0987138822 + - - 0.0 + - 0.0 + - -1.2998864747 + - - -1.0861243444 + - 0.0 + - 0.6770381307 + - - 1.8449700177 + - -0.0 + - 0.0793874797 + - - -1.8449700177 + - 0.0 + - 0.0793874797 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -146.97395978261451 + value: -144.96813492528636 class: ThermoData xyz_dict: coords: @@ -51,6 +623,50 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -140.20042356663788 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.082917 + - 0.0 + - 0.673697 + - - 0.0 + - 0.0 + - -0.099122 + - - 0.0 + - 0.0 + - -1.298811 + - - -1.082917 + - 0.0 + - 0.673697 + - - 1.84382 + - 0.0 + - 0.084375 + - - -1.84382 + - 0.0 + - 0.084375 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index de089cfaf3..52b1220311 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -4,13 +4,361 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.66427430698386 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 6.4e-09 + - -1.6769167162 + - - 0.0 + - -1.49e-08 + - -0.5257349885 + - - 0.0 + - 2.4e-09 + - 1.0356089788 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.31131556248582 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 6.4e-09 + - -1.6769167162 + - - 0.0 + - -1.49e-08 + - -0.5257349885 + - - 0.0 + - 2.4e-09 + - 1.0356089788 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.99125380025091 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 6.4e-09 + - -1.6769167162 + - - 0.0 + - -1.49e-08 + - -0.5257349885 + - - 0.0 + - 2.4e-09 + - 1.0356089788 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.708933960128775 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 6.4e-09 + - -1.6769167162 + - - 0.0 + - -1.49e-08 + - -0.5257349885 + - - 0.0 + - 2.4e-09 + - 1.0356089788 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.041041046586233 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.680536 + - - 0.0 + - 0.0 + - -0.526309 + - - 0.0 + - 0.0 + - 1.039802 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.916652837054357 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.675178 + - - 0.0 + - 0.0 + - -0.525485 + - - 0.0 + - 0.0 + - 1.03362 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.872658105708847 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.680042 + - - 0.0 + - 0.0 + - -0.524587 + - - 0.0 + - 0.0 + - 1.037586 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.762455385222225 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - -1.675286 + - - 0.0 + - -0.0 + - -0.528268 + - - -0.0 + - -0.0 + - 1.036512 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.52607931046053 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.682504 + - - 0.0 + - 0.0 + - -0.526305 + - - 0.0 + - 0.0 + - 1.041767 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.59127716647092 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - -1.683122 + - - 0.0 + - -0.0 + - -0.525474 + - - -0.0 + - -0.0 + - 1.041554 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.99481808624619 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - -1.683122 + - - 0.0 + - -0.0 + - -0.525474 + - - -0.0 + - -0.0 + - 1.041554 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.06713414855065 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.2e-09 + - -0.0 + - -1.6767710781 + - - -1.21e-08 + - 0.0 + - -0.5256910937 + - - 1.9e-09 + - -0.0 + - 1.0355196992 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.86341385344572 + value: -32.72431338414871 class: ThermoData xyz_dict: coords: @@ -33,6 +381,35 @@ calculated_data: - O - C - S + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.03033041606263 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.675178 + - - 0.0 + - 0.0 + - -0.525485 + - - 0.0 + - 0.0 + - 1.03362 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index dac204680d..09cb8816c8 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -3,13 +3,301 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.09903089412691 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5622927484 + - - 0.0 + - 0.0 + - -1.0621085248 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.916707326078575 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5622927484 + - - 0.0 + - 0.0 + - -1.0621085248 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.514390394008942 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5622927484 + - - 0.0 + - 0.0 + - -1.0621085248 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.68313336156121 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5622927484 + - - 0.0 + - 0.0 + - -1.0621085248 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.00225693847748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.572606 + - - 0.0 + - 0.0 + - -1.072421 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.949852466745636 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.560538 + - - 0.0 + - 0.0 + - -1.060354 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.699752920043547 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.570564 + - - 0.0 + - 0.0 + - -1.07038 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.277711678308211 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.568121 + - - 0.0 + - 0.0 + - -1.067937 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.503371141977267 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.590631 + - - 0.0 + - 0.0 + - -1.090447 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.697757435442691 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.571469 + - - 0.0 + - 0.0 + - -1.071285 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.444102037288575 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.571469 + - - 0.0 + - 0.0 + - -1.071285 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.791759796641005 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5625068998 + - - 0.0 + - 0.0 + - -1.062513033 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.825639957874182 + value: -14.90368398921722 class: ThermoData xyz_dict: coords: @@ -27,6 +315,30 @@ calculated_data: symbols: - Cl - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.890106687508542 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.560538 + - - 0.0 + - 0.0 + - -1.060354 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index 0dc6c26ffd..ea28b57853 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -4,13 +4,181 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.70350324912078 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5002397687 + - - 0.0 + - 0.0 + - -1.0630095085 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.523862084226 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5002397687 + - - 0.0 + - 0.0 + - -1.0630095085 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.68161755919731 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5002397687 + - - 0.0 + - 0.0 + - -1.0630095085 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.645822084369907 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5002397687 + - - 0.0 + - 0.0 + - -1.0630095085 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.9375638947176 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.515243 + - - 0.0 + - 0.0 + - -1.078012 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.66613094127954 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.514936 + - - 0.0 + - 0.0 + - -1.077706 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.197016652363878 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5009964166 + - - 0.0 + - 0.0 + - -1.0646173853 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.287674213664893 + value: 24.12348349799664 class: ThermoData xyz_dict: coords: @@ -28,6 +196,30 @@ calculated_data: symbols: - Cl - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.415034025491103 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.498795 + - - 0.0 + - 0.0 + - -1.061564 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index 433cbc7c98..0cc72482ca 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -4,13 +4,390 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.659819331272 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3949116087 + - -0.0 + - 0.1799906798 + - - 0.0 + - 0.0 + - -0.764959103 + - - -1.3949116087 + - 0.0 + - 0.1799906798 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.005895339094593 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3949116087 + - -0.0 + - 0.1799906798 + - - 0.0 + - 0.0 + - -0.764959103 + - - -1.3949116087 + - 0.0 + - 0.1799906798 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.4928233166921 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3949116087 + - -0.0 + - 0.1799906798 + - - 0.0 + - 0.0 + - -0.764959103 + - - -1.3949116087 + - 0.0 + - 0.1799906798 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.011536515507984 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3949116087 + - -0.0 + - 0.1799906798 + - - 0.0 + - 0.0 + - -0.764959103 + - - -1.3949116087 + - 0.0 + - 0.1799906798 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.381738085172948 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.417197 + - 0.0 + - 0.181342 + - - 0.0 + - 0.0 + - -0.767663 + - - -1.417197 + - 0.0 + - 0.181342 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.672300653241653 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.398395 + - 0.0 + - 0.177305 + - - 0.0 + - 0.0 + - -0.759587 + - - -1.398395 + - 0.0 + - 0.177305 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.079239129011416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.421241 + - 0.0 + - 0.180563 + - - 0.0 + - 0.0 + - -0.766104 + - - -1.421241 + - 0.0 + - 0.180563 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.333818064966287 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.421558 + - -0.0 + - 0.177556 + - - -0.0 + - 0.0 + - -0.760089 + - - -1.421558 + - -0.0 + - 0.177556 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.797321507310915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.443539 + - 0.0 + - 0.18743 + - - -0.0 + - 0.0 + - -0.779837 + - - -1.443539 + - -0.0 + - 0.18743 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.328045081104193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.425348 + - 0.0 + - 0.182415 + - - -0.0 + - -0.0 + - -0.769808 + - - -1.425348 + - 0.0 + - 0.182415 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.610203562449545 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.425348 + - 0.0 + - 0.182415 + - - 0.0 + - -0.0 + - -0.769808 + - - -1.425348 + - 0.0 + - 0.182415 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.37799635223661 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.44356 + - 0.0 + - 0.187428 + - - 0.0 + - -0.0 + - -0.779834 + - - -1.44356 + - 0.0 + - 0.187428 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.659617851412044 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3951423549 + - -0.1803209562 + - -0.0 + - - -2.7569e-06 + - 0.7663659347 + - 0.0 + - - -1.3951410576 + - -0.1803218366 + - -0.0 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.81361021625511 + value: 18.902307401579996 class: ThermoData xyz_dict: coords: @@ -33,6 +410,35 @@ calculated_data: - Cl - O - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.602014468575828 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.398395 + - 0.0 + - 0.177305 + - - 0.0 + - 0.0 + - -0.759587 + - - -1.398395 + - 0.0 + - 0.177305 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index 30d13fa5a8..13ba7c47ba 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -5,13 +5,319 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.90430739895986 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 6.84e-08 + - -2.15332e-05 + - 1.8107265552 + - - -3.51e-08 + - 8.99441e-05 + - 0.6149468496 + - - 6.0e-10 + - -1.63184e-05 + - -1.0251420719 + - - -2.101e-07 + - -0.0001330519 + - 2.8733747944 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.387828941228285 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 6.84e-08 + - -2.15332e-05 + - 1.8107265552 + - - -3.51e-08 + - 8.99441e-05 + - 0.6149468496 + - - 6.0e-10 + - -1.63184e-05 + - -1.0251420719 + - - -2.101e-07 + - -0.0001330519 + - 2.8733747944 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.89395303105464 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 6.84e-08 + - -2.15332e-05 + - 1.8107265552 + - - -3.51e-08 + - 8.99441e-05 + - 0.6149468496 + - - 6.0e-10 + - -1.63184e-05 + - -1.0251420719 + - - -2.101e-07 + - -0.0001330519 + - 2.8733747944 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.783573130193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 6.84e-08 + - -2.15332e-05 + - 1.8107265552 + - - -3.51e-08 + - 8.99441e-05 + - 0.6149468496 + - - 6.0e-10 + - -1.63184e-05 + - -1.0251420719 + - - -2.101e-07 + - -0.0001330519 + - 2.8733747944 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.45744799509375 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 1.2e-05 + - 1.814682 + - - 0.0 + - 6.8e-05 + - 0.607629 + - - 0.0 + - -1.2e-05 + - -1.036829 + - - 0.0 + - -0.000149 + - 2.888423 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.64181916020844 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.808953 + - - 0.0 + - 0.0 + - 0.613509 + - - 0.0 + - 0.0 + - -1.020642 + - - 0.0 + - 0.0 + - 2.872087 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.15557838609573 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.81132 + - - 0.0 + - 0.0 + - 0.61273 + - - 0.0 + - 0.0 + - -1.023254 + - - 0.0 + - 0.0 + - 2.87311 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.40117077145954 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 1.814397 + - - -0.0 + - -0.0 + - 0.614596 + - - -0.0 + - -0.0 + - -1.031427 + - - -0.0 + - -0.0 + - 2.87634 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.54447568838895 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.84e-08 + - -2.1539e-05 + - 1.810776306 + - - 3.51e-08 + - 8.99501e-05 + - 0.6150374698 + - - -6.0e-10 + - -1.63182e-05 + - -1.0251918357 + - - 2.1e-07 + - -0.000133056 + - 2.873378553 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.69046266229706 + value: 56.747996452676865 class: ThermoData xyz_dict: coords: @@ -39,6 +345,40 @@ calculated_data: - C - Cl - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.03062216471042 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.808953 + - - 0.0 + - 0.0 + - 0.613509 + - - 0.0 + - 0.0 + - -1.020642 + - - 0.0 + - 0.0 + - 2.872087 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index 5647502b14..c6afd2953a 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -13,13 +13,975 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.56067708501063 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2668120981 + - -0.0038379933 + - 7.42466e-05 + - - 1.5735160414 + - 1.19796298 + - 3.51527e-05 + - - 0.1865081457 + - 1.2082302858 + - -4.17133e-05 + - - -0.4942528507 + - 0.0021701918 + - -7.76064e-05 + - - 0.1812711562 + - -1.2068285873 + - -4.23828e-05 + - - 1.568300193 + - -1.2026192372 + - 3.42245e-05 + - - -2.2337820036 + - 0.0058557515 + - -0.0001622425 + - - 3.3488189883 + - -0.0061956132 + - 0.0001367427 + - - 2.1125029686 + - 2.1363555048 + - 6.59694e-05 + - - -0.3653477336 + - 2.137498558 + - -7.09971e-05 + - - -0.3745955276 + - -2.1337011167 + - -7.21465e-05 + - - 2.1031852515 + - -2.1433582048 + - 6.40521e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.884431586455975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2668120981 + - -0.0038379933 + - 7.42466e-05 + - - 1.5735160414 + - 1.19796298 + - 3.51527e-05 + - - 0.1865081457 + - 1.2082302858 + - -4.17133e-05 + - - -0.4942528507 + - 0.0021701918 + - -7.76064e-05 + - - 0.1812711562 + - -1.2068285873 + - -4.23828e-05 + - - 1.568300193 + - -1.2026192372 + - 3.42245e-05 + - - -2.2337820036 + - 0.0058557515 + - -0.0001622425 + - - 3.3488189883 + - -0.0061956132 + - 0.0001367427 + - - 2.1125029686 + - 2.1363555048 + - 6.59694e-05 + - - -0.3653477336 + - 2.137498558 + - -7.09971e-05 + - - -0.3745955276 + - -2.1337011167 + - -7.21465e-05 + - - 2.1031852515 + - -2.1433582048 + - 6.40521e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.749938239974998 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2668120981 + - -0.0038379933 + - 7.42466e-05 + - - 1.5735160414 + - 1.19796298 + - 3.51527e-05 + - - 0.1865081457 + - 1.2082302858 + - -4.17133e-05 + - - -0.4942528507 + - 0.0021701918 + - -7.76064e-05 + - - 0.1812711562 + - -1.2068285873 + - -4.23828e-05 + - - 1.568300193 + - -1.2026192372 + - 3.42245e-05 + - - -2.2337820036 + - 0.0058557515 + - -0.0001622425 + - - 3.3488189883 + - -0.0061956132 + - 0.0001367427 + - - 2.1125029686 + - 2.1363555048 + - 6.59694e-05 + - - -0.3653477336 + - 2.137498558 + - -7.09971e-05 + - - -0.3745955276 + - -2.1337011167 + - -7.21465e-05 + - - 2.1031852515 + - -2.1433582048 + - 6.40521e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.820771935069397 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2668120981 + - -0.0038379933 + - 7.42466e-05 + - - 1.5735160414 + - 1.19796298 + - 3.51527e-05 + - - 0.1865081457 + - 1.2082302858 + - -4.17133e-05 + - - -0.4942528507 + - 0.0021701918 + - -7.76064e-05 + - - 0.1812711562 + - -1.2068285873 + - -4.23828e-05 + - - 1.568300193 + - -1.2026192372 + - 3.42245e-05 + - - -2.2337820036 + - 0.0058557515 + - -0.0001622425 + - - 3.3488189883 + - -0.0061956132 + - 0.0001367427 + - - 2.1125029686 + - 2.1363555048 + - 6.59694e-05 + - - -0.3653477336 + - 2.137498558 + - -7.09971e-05 + - - -0.3745955276 + - -2.1337011167 + - -7.21465e-05 + - - 2.1031852515 + - -2.1433582048 + - 6.40521e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.87159431702163 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.274162 + - -0.003851 + - 7.4e-05 + - - 1.576888 + - 1.203704 + - 3.6e-05 + - - 0.18306 + - 1.214561 + - -3.9e-05 + - - -0.505069 + - 0.002171 + - -7.7e-05 + - - 0.1778 + - -1.213193 + - -4.0e-05 + - - 1.571663 + - -1.208371 + - 3.5e-05 + - - -2.248578 + - 0.005966 + - -0.000171 + - - 3.365858 + - -0.006223 + - 0.000133 + - - 2.120178 + - 2.151047 + - 6.6e-05 + - - -0.372265 + - 2.153476 + - -6.9e-05 + - - -0.381595 + - -2.149689 + - -7.1e-05 + - - 2.110834 + - -2.158065 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.147046467827707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.26625 + - -0.003836 + - 7.3e-05 + - - 1.572991 + - 1.196997 + - 3.6e-05 + - - 0.186741 + - 1.207521 + - -3.9e-05 + - - -0.4958 + - 0.002154 + - -7.6e-05 + - - 0.181506 + - -1.206162 + - -4.0e-05 + - - 1.567789 + - -1.201651 + - 3.5e-05 + - - -2.234363 + - 0.005924 + - -0.00017 + - - 3.348393 + - -0.006183 + - 0.000132 + - - 2.111317 + - 2.136142 + - 6.5e-05 + - - -0.362326 + - 2.139148 + - -6.8e-05 + - - -0.371596 + - -2.135399 + - -7.0e-05 + - - 2.102037 + - -2.143122 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.08422159306581 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.270405 + - -0.003845 + - 7.4e-05 + - - 1.575278 + - 1.19975 + - 3.6e-05 + - - 0.185786 + - 1.210426 + - -3.9e-05 + - - -0.497766 + - 0.002158 + - -7.6e-05 + - - 0.180539 + - -1.209063 + - -4.0e-05 + - - 1.570064 + - -1.204414 + - 3.5e-05 + - - -2.243765 + - 0.005945 + - -0.00017 + - - 3.35222 + - -0.006191 + - 0.000132 + - - 2.11324 + - 2.138809 + - 6.6e-05 + - - -0.363867 + - 2.14096 + - -6.8e-05 + - - -0.373146 + - -2.137205 + - -7.0e-05 + - - 2.103948 + - -2.145797 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.878584394862918 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.264996 + - -0.003833 + - 7.3e-05 + - - 1.573647 + - 1.19511 + - 3.6e-05 + - - 0.189851 + - 1.202552 + - -3.9e-05 + - - -0.490545 + - 0.002142 + - -7.6e-05 + - - 0.184638 + - -1.201207 + - -4.0e-05 + - - 1.568453 + - -1.199767 + - 3.5e-05 + - - -2.24095 + - 0.005938 + - -0.00017 + - - 3.336388 + - -0.006157 + - 0.000131 + - - 2.106529 + - 2.124715 + - 6.5e-05 + - - -0.354081 + - 2.124261 + - -6.8e-05 + - - -0.363287 + - -2.120548 + - -6.9e-05 + - - 2.097298 + - -2.131674 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.7101793145545594 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.274101 + - -0.003853 + - 7.4e-05 + - - 1.577695 + - 1.202936 + - 3.6e-05 + - - 0.184529 + - 1.214129 + - -3.9e-05 + - - -0.498402 + - 0.002159 + - -7.6e-05 + - - 0.179266 + - -1.212761 + - -4.0e-05 + - - 1.572467 + - -1.207611 + - 3.6e-05 + - - -2.256779 + - 0.005973 + - -0.000171 + - - 3.35771 + - -0.006203 + - 0.000132 + - - 2.116507 + - 2.143508 + - 6.6e-05 + - - -0.366026 + - 2.145931 + - -6.9e-05 + - - -0.375326 + - -2.142166 + - -7.0e-05 + - - 2.107195 + - -2.15051 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.894332507995416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.273243 + - -0.003851 + - 7.4e-05 + - - 1.577186 + - 1.202757 + - 3.6e-05 + - - 0.184371 + - 1.214465 + - -3.9e-05 + - - -0.498125 + - 0.002159 + - -7.6e-05 + - - 0.179106 + - -1.213095 + - -4.0e-05 + - - 1.571959 + - -1.20743 + - 3.6e-05 + - - -2.251463 + - 0.00596 + - -0.000171 + - - 3.357645 + - -0.006203 + - 0.000132 + - - 2.116451 + - 2.144056 + - 6.6e-05 + - - -0.367636 + - 2.146291 + - -6.9e-05 + - - -0.376937 + - -2.142518 + - -7.0e-05 + - - 2.107136 + - -2.151058 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.800578125230556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.273243 + - -0.003851 + - 7.4e-05 + - - 1.577186 + - 1.202757 + - 3.6e-05 + - - 0.184371 + - 1.214465 + - -3.9e-05 + - - -0.498125 + - 0.002159 + - -7.6e-05 + - - 0.179106 + - -1.213095 + - -4.0e-05 + - - 1.571959 + - -1.20743 + - 3.6e-05 + - - -2.251463 + - 0.00596 + - -0.000171 + - - 3.357645 + - -0.006203 + - 0.000132 + - - 2.116451 + - 2.144056 + - 6.6e-05 + - - -0.367636 + - 2.146291 + - -6.9e-05 + - - -0.376937 + - -2.142518 + - -7.0e-05 + - - 2.107136 + - -2.151058 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.5406904936363002 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.274108 + - -0.003853 + - 7.4e-05 + - - 1.577696 + - 1.20293 + - 3.6e-05 + - - 0.184538 + - 1.214125 + - -3.9e-05 + - - -0.49839 + - 0.00216 + - -7.6e-05 + - - 0.179274 + - -1.212755 + - -4.0e-05 + - - 1.572468 + - -1.207604 + - 3.6e-05 + - - -2.256806 + - 0.005971 + - -0.000171 + - - 3.357711 + - -0.006203 + - 0.000132 + - - 2.116481 + - 2.143517 + - 6.6e-05 + - - -0.366006 + - 2.145932 + - -6.9e-05 + - - -0.375306 + - -2.142166 + - -7.0e-05 + - - 2.107169 + - -2.150519 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.936650467042558 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2669006253 + - -0.0038383288 + - 7.419e-05 + - - 1.573562538 + - 1.1978334317 + - 3.51533e-05 + - - 0.1866589347 + - 1.2079695045 + - -4.17278e-05 + - - -0.4946128627 + - 0.002171653 + - -7.76911e-05 + - - 0.1814234268 + - -1.2065666692 + - -4.23891e-05 + - - 1.5683472612 + - -1.2024901055 + - 3.4244e-05 + - - -2.2336566342 + - 0.0058510526 + - -0.0001623066 + - - 3.3489307436 + - -0.006196106 + - 0.0001367026 + - - 2.112436954 + - 2.1363275155 + - 6.60042e-05 + - - -0.3654623457 + - 2.137074158 + - -7.0911e-05 + - - -0.3747100393 + - -2.1332727703 + - -7.20809e-05 + - - 2.1031181255 + - -2.1433308164 + - 6.41121e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.806480541276828 + value: 14.609918671874947 class: ThermoData xyz_dict: coords: @@ -87,6 +1049,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.40054924509781 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.26625 + - -0.003836 + - 7.3e-05 + - - 1.572991 + - 1.196997 + - 3.6e-05 + - - 0.186741 + - 1.207521 + - -3.9e-05 + - - -0.4958 + - 0.002154 + - -7.6e-05 + - - 0.181506 + - -1.206162 + - -4.0e-05 + - - 1.567789 + - -1.201651 + - 3.5e-05 + - - -2.234363 + - 0.005924 + - -0.00017 + - - 3.348393 + - -0.006183 + - 0.000132 + - - 2.111317 + - 2.136142 + - 6.5e-05 + - - -0.362326 + - 2.139148 + - -6.8e-05 + - - -0.371596 + - -2.135399 + - -7.0e-05 + - - 2.102037 + - -2.143122 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chlorodioxidanyl.yml b/input/reference_sets/main/Chlorodioxidanyl.yml index cc1b0859dc..5f74e16a4c 100644 --- a/input/reference_sets/main/Chlorodioxidanyl.yml +++ b/input/reference_sets/main/Chlorodioxidanyl.yml @@ -5,13 +5,332 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 O u1 p2 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.770836779979234 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3230764104 + - -0.0601127549 + - 0.0 + - - -1.0238363263 + - 0.5202092348 + - -0.0 + - - -1.7877010458 + - -0.3924696305 + - 0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.26948605279766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3230764104 + - -0.0601127549 + - 0.0 + - - -1.0238363263 + - 0.5202092348 + - -0.0 + - - -1.7877010458 + - -0.3924696305 + - 0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.852451409182684 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3230764104 + - -0.0601127549 + - 0.0 + - - -1.0238363263 + - 0.5202092348 + - -0.0 + - - -1.7877010458 + - -0.3924696305 + - 0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.96966356567542 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3230764104 + - -0.0601127549 + - 0.0 + - - -1.0238363263 + - 0.5202092348 + - -0.0 + - - -1.7877010458 + - -0.3924696305 + - 0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.97616348214016 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.225661 + - -0.051226 + - 0.0 + - - -0.965793 + - 0.51048 + - 0.0 + - - -1.748328 + - -0.391627 + - 0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.205880738574837 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.814984 + - -0.044769 + - 0.0 + - - -1.173407 + - 0.488375 + - 0.0 + - - -2.130037 + - -0.37598 + - 0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.392398819946948 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.272911 + - -0.052856 + - 0.0 + - - -0.990693 + - 0.512069 + - -0.0 + - - -1.770679 + - -0.391587 + - -0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.79119813690698 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.201408 + - -0.050129 + - 0.0 + - - -0.953943 + - 0.511684 + - 0.0 + - - -1.735926 + - -0.393927 + - 0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.42810485984146 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.201408 + - -0.05013 + - 0.0 + - - -0.953943 + - 0.511684 + - 0.0 + - - -1.735926 + - -0.393928 + - 0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.071490439454266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.27284 + - -0.052972 + - 0.0 + - - -0.990653 + - 0.512125 + - 0.0 + - - -1.770647 + - -0.391526 + - 0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.259011136538266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.383797505 + - -0.0913668812 + - 0.0 + - - -0.9619109497 + - 0.5339200506 + - 0.0 + - - -1.7441114895 + - -0.3636641825 + - 0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.49117066704931 + value: 26.91309354078162 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index 7a061c6dda..eb215df549 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -9,13 +9,715 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.570661109035573 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.59955331 + - -0.3555850321 + - 3.1365e-06 + - - 0.477633466 + - 0.6572447006 + - 3.5395e-06 + - - -1.1248875305 + - -0.1511768975 + - 4.36e-08 + - - 2.5602066307 + - 0.1632436729 + - -0.0005045688 + - - 1.549713741 + - -0.9904246328 + - 0.8836975314 + - - 1.5491218371 + - -0.9910277271 + - -0.8832239414 + - - 0.5004629098 + - 1.2891426876 + - 0.8839741768 + - - 0.5004622444 + - 1.2891152461 + - -0.8839839945 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.947550406836434 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.59955331 + - -0.3555850321 + - 3.1365e-06 + - - 0.477633466 + - 0.6572447006 + - 3.5395e-06 + - - -1.1248875305 + - -0.1511768975 + - 4.36e-08 + - - 2.5602066307 + - 0.1632436729 + - -0.0005045688 + - - 1.549713741 + - -0.9904246328 + - 0.8836975314 + - - 1.5491218371 + - -0.9910277271 + - -0.8832239414 + - - 0.5004629098 + - 1.2891426876 + - 0.8839741768 + - - 0.5004622444 + - 1.2891152461 + - -0.8839839945 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.552901519662097 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.59955331 + - -0.3555850321 + - 3.1365e-06 + - - 0.477633466 + - 0.6572447006 + - 3.5395e-06 + - - -1.1248875305 + - -0.1511768975 + - 4.36e-08 + - - 2.5602066307 + - 0.1632436729 + - -0.0005045688 + - - 1.549713741 + - -0.9904246328 + - 0.8836975314 + - - 1.5491218371 + - -0.9910277271 + - -0.8832239414 + - - 0.5004629098 + - 1.2891426876 + - 0.8839741768 + - - 0.5004622444 + - 1.2891152461 + - -0.8839839945 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.715171818883427 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.59955331 + - -0.3555850321 + - 3.1365e-06 + - - 0.477633466 + - 0.6572447006 + - 3.5395e-06 + - - -1.1248875305 + - -0.1511768975 + - 4.36e-08 + - - 2.5602066307 + - 0.1632436729 + - -0.0005045688 + - - 1.549713741 + - -0.9904246328 + - 0.8836975314 + - - 1.5491218371 + - -0.9910277271 + - -0.8832239414 + - - 0.5004629098 + - 1.2891426876 + - 0.8839741768 + - - 0.5004622444 + - 1.2891152461 + - -0.8839839945 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.28763745965216 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.600118 + - -0.356368 + - -8.0e-06 + - - 0.47224 + - 0.65322 + - -3.1e-05 + - - -1.139395 + - -0.149019 + - 0.000285 + - - 2.567938 + - 0.168838 + - -0.000207 + - - 1.554677 + - -0.998244 + - 0.891196 + - - 1.554462 + - -0.998525 + - -0.890998 + - - 0.501219 + - 1.295455 + - 0.889961 + - - 0.501008 + - 1.295177 + - -0.890231 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.208151779795827 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.599441 + - -0.356511 + - -8.0e-06 + - - 0.476306 + - 0.654564 + - -3.2e-05 + - - -1.131738 + - -0.144431 + - 0.000283 + - - 2.558326 + - 0.167016 + - -0.000206 + - - 1.553722 + - -0.991531 + - 0.884585 + - - 1.553509 + - -0.99181 + - -0.884389 + - - 0.501456 + - 1.286755 + - 0.884754 + - - 0.501246 + - 1.286479 + - -0.885021 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.560342062873918 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.601582 + - -0.356569 + - -8.0e-06 + - - 0.480311 + - 0.658133 + - -3.3e-05 + - - -1.140575 + - -0.148661 + - 0.000286 + - - 2.563105 + - 0.163691 + - -0.000203 + - - 1.554189 + - -0.991881 + - 0.884319 + - - 1.55398 + - -0.992157 + - -0.884125 + - - 0.499943 + - 1.289126 + - 0.885338 + - - 0.499732 + - 1.288849 + - -0.885607 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.490349361689894 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.608536 + - -0.359333 + - -9.0e-06 + - - 0.478807 + - 0.669444 + - -3.4e-05 + - - -1.141304 + - -0.157391 + - 0.000287 + - - 2.563977 + - 0.154712 + - -0.000202 + - - 1.551197 + - -0.986722 + - 0.879416 + - - 1.550989 + - -0.986994 + - -0.879225 + - - 0.500137 + - 1.288544 + - 0.880799 + - - 0.499928 + - 1.288271 + - -0.881065 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.438194582736408 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.604262 + - -0.358697 + - -8.0e-06 + - - 0.481476 + - 0.660134 + - -3.4e-05 + - - -1.153226 + - -0.145464 + - 0.000288 + - - 2.56669 + - 0.163624 + - -0.000202 + - - 1.55929 + - -0.994982 + - 0.885656 + - - 1.559083 + - -0.995257 + - -0.885464 + - - 0.497452 + - 1.290727 + - 0.887275 + - - 0.49724 + - 1.290448 + - -0.887545 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.68969231278775 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.603972 + - -0.359113 + - -8.0e-06 + - - 0.478941 + - 0.659455 + - -3.6e-05 + - - -1.148384 + - -0.146608 + - 0.00031 + - - 2.567052 + - 0.1643 + - -0.000178 + - - 1.558088 + - -0.996279 + - 0.886612 + - - 1.557909 + - -0.996526 + - -0.886442 + - - 0.49746 + - 1.292802 + - 0.887522 + - - 0.49723 + - 1.2925 + - -0.887813 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.646716640785243 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.603972 + - -0.359113 + - -8.0e-06 + - - 0.478941 + - 0.659455 + - -3.6e-05 + - - -1.148384 + - -0.146608 + - 0.00031 + - - 2.567052 + - 0.1643 + - -0.000178 + - - 1.558088 + - -0.996279 + - 0.886612 + - - 1.557909 + - -0.996526 + - -0.886442 + - - 0.49746 + - 1.292802 + - 0.887522 + - - 0.49723 + - 1.2925 + - -0.887813 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.231652178698443 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.604259 + - -0.358698 + - -8.0e-06 + - - 0.481481 + - 0.660136 + - -3.4e-05 + - - -1.15322 + - -0.145465 + - 0.000287 + - - 2.566685 + - 0.163624 + - -0.000202 + - - 1.559279 + - -0.994974 + - 0.885658 + - - 1.559072 + - -0.99525 + - -0.885465 + - - 0.497461 + - 1.290719 + - 0.887278 + - - 0.497249 + - 1.29044 + - -0.887548 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.371023285608658 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5989357305 + - -0.3555487299 + - 3.0749e-06 + - - 0.476967216 + - 0.6574545657 + - 3.6316e-06 + - - -1.124274341 + - -0.1512223899 + - 6.17e-08 + - - 2.5602934963 + - 0.1619588283 + - -0.0005082343 + - - 1.547993769 + - -0.99051023 + - 0.8835827705 + - - 1.5473966879 + - -0.991116683 + - -0.8831056317 + - - 0.5007820583 + - 1.2895209316 + - 0.8839593611 + - - 0.500780106 + - 1.2894927668 + - -0.8839695529 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.252577602211424 + value: -26.958886778566377 class: ThermoData xyz_dict: coords: @@ -63,6 +765,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.540152930494674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.599441 + - -0.356511 + - -8.0e-06 + - - 0.476306 + - 0.654564 + - -3.2e-05 + - - -1.131738 + - -0.144431 + - 0.000283 + - - 2.558326 + - 0.167016 + - -0.000206 + - - 1.553722 + - -0.991531 + - 0.884585 + - - 1.553509 + - -0.99181 + - -0.884389 + - - 0.501456 + - 1.286755 + - 0.884754 + - - 0.501246 + - 1.286479 + - -0.885021 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index e545c1f329..9fe20d850b 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -6,13 +6,520 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.320795072260815 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.001031249 + - -0.0007485688 + - 0.4590745316 + - - 1.6584356545 + - -0.2547437245 + - -0.0843574687 + - - -1.0503071738 + - -1.3076461783 + - -0.0841943646 + - - -0.6085560383 + - 1.5626397071 + - -0.0841440781 + - - 0.0010809841 + - 0.0002447397 + - 1.5413833034 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.829100081329457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.001031249 + - -0.0007485688 + - 0.4590745316 + - - 1.6584356545 + - -0.2547437245 + - -0.0843574687 + - - -1.0503071738 + - -1.3076461783 + - -0.0841943646 + - - -0.6085560383 + - 1.5626397071 + - -0.0841440781 + - - 0.0010809841 + - 0.0002447397 + - 1.5413833034 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.566730299995783 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.001031249 + - -0.0007485688 + - 0.4590745316 + - - 1.6584356545 + - -0.2547437245 + - -0.0843574687 + - - -1.0503071738 + - -1.3076461783 + - -0.0841943646 + - - -0.6085560383 + - 1.5626397071 + - -0.0841440781 + - - 0.0010809841 + - 0.0002447397 + - 1.5413833034 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.085044345766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.001031249 + - -0.0007485688 + - 0.4590745316 + - - 1.6584356545 + - -0.2547437245 + - -0.0843574687 + - - -1.0503071738 + - -1.3076461783 + - -0.0841943646 + - - -0.6085560383 + - 1.5626397071 + - -0.0841440781 + - - 0.0010809841 + - 0.0002447397 + - 1.5413833034 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.753151788615764 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000362 + - -6.3e-05 + - 0.452803 + - - 1.66991 + - -0.256884 + - -0.08436 + - - -1.056973 + - -1.317733 + - -0.08359 + - - -0.612352 + - 1.574444 + - -0.083677 + - - 0.000737 + - -1.8e-05 + - 1.546586 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.740623488839464 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000344 + - -7.8e-05 + - 0.45597 + - - 1.662298 + - -0.255641 + - -0.082833 + - - -1.052149 + - -1.311641 + - -0.081996 + - - -0.609492 + - 1.567145 + - -0.082119 + - - 0.000684 + - -4.0e-05 + - 1.538741 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.99556263764494 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000373 + - -6.0e-05 + - 0.457004 + - - 1.672329 + - -0.257161 + - -0.083086 + - - -1.058543 + - -1.319581 + - -0.082269 + - - -0.613168 + - 1.576611 + - -0.082407 + - - 0.000696 + - -6.3e-05 + - 1.53852 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.89194658996601 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000372 + - -5.1e-05 + - 0.463883 + - - 1.670505 + - -0.256897 + - -0.083637 + - - -1.05738 + - -1.318147 + - -0.082817 + - - -0.612507 + - 1.574897 + - -0.08294 + - - 0.000695 + - -5.6e-05 + - 1.533273 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.899374109012108 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000387 + - -4.0e-05 + - 0.457279 + - - 1.679607 + - -0.258307 + - -0.083535 + - - -1.063141 + - -1.325333 + - -0.082711 + - - -0.615854 + - 1.58348 + - -0.082834 + - - 0.000686 + - -5.5e-05 + - 1.539564 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.11647133186533 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000355 + - -5.4e-05 + - 0.45709 + - - 1.677206 + - -0.257918 + - -0.084165 + - - -1.061622 + - -1.323457 + - -0.083332 + - - -0.614948 + - 1.581235 + - -0.083466 + - - 0.000694 + - -6.0e-05 + - 1.541635 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.90413819503419 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000355 + - -5.4e-05 + - 0.45709 + - - 1.677206 + - -0.257918 + - -0.084165 + - - -1.061622 + - -1.323457 + - -0.083332 + - - -0.614948 + - 1.581235 + - -0.083466 + - - 0.000694 + - -6.0e-05 + - 1.541635 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.745078937539457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000356 + - -5.1e-05 + - 0.457291 + - - 1.679599 + - -0.258292 + - -0.083543 + - - -1.063132 + - -1.325344 + - -0.082717 + - - -0.615827 + - 1.583486 + - -0.082844 + - - 0.000688 + - -5.2e-05 + - 1.539576 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.02686206986681 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0009967444 + - -0.0007626769 + - 0.4591860058 + - - 1.6550027375 + - -0.2748871268 + - -0.0843696941 + - - -1.0660416827 + - -1.294620671 + - -0.0842116534 + - - -0.5893752475 + - 1.5697645939 + - -0.0841589729 + - - 0.0010608094 + - 0.0002105283 + - 1.5414694116 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.785514609471672 + value: -24.345216296655096 class: ThermoData xyz_dict: coords: @@ -45,6 +552,45 @@ calculated_data: - Cl - Cl - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.69060926393682 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000344 + - -7.8e-05 + - 0.45597 + - - 1.662298 + - -0.255641 + - -0.082833 + - - -1.052149 + - -1.311641 + - -0.081996 + - - -0.609492 + - 1.567145 + - -0.082119 + - - 0.000684 + - -4.0e-05 + - 1.538741 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index 553e1c75a0..d7bf49d901 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -5,13 +5,361 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.961848755725997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0224038825 + - -0.0557697815 + - -0.0 + - - -0.7025344419 + - 0.4470017332 + - 0.0 + - - -1.6457074189 + - -0.2167405142 + - -0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.034204762027945 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0224038825 + - -0.0557697815 + - -0.0 + - - -0.7025344419 + - 0.4470017332 + - 0.0 + - - -1.6457074189 + - -0.2167405142 + - -0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.715970665563299 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0224038825 + - -0.0557697815 + - -0.0 + - - -0.7025344419 + - 0.4470017332 + - 0.0 + - - -1.6457074189 + - -0.2167405142 + - -0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.423693762060724 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0224038825 + - -0.0557697815 + - -0.0 + - - -0.7025344419 + - 0.4470017332 + - 0.0 + - - -1.6457074189 + - -0.2167405142 + - -0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.9608450227425391 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.021633 + - -0.053974 + - 0.0 + - - -0.698405 + - 0.444696 + - 0.0 + - - -1.649067 + - -0.216231 + - 0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.937579055837299 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.019766 + - -0.05331 + - 0.0 + - - -0.698825 + - 0.442204 + - 0.0 + - - -1.646779 + - -0.214403 + - 0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.018603814127525 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.035695 + - -0.054139 + - 0.0 + - - -0.705608 + - 0.442527 + - 0.0 + - - -1.655926 + - -0.213897 + - 0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.657119860115483 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.05973 + - -0.058635 + - 0.0 + - - -0.721424 + - 0.448183 + - -0.0 + - - -1.664144 + - -0.215056 + - -0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.873114939293259 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.046454 + - -0.056416 + - 0.0 + - - -0.711316 + - 0.446759 + - 0.0 + - - -1.660976 + - -0.215851 + - 0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.870122781737814 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.046454 + - -0.056416 + - 0.0 + - - -0.711316 + - 0.446759 + - 0.0 + - - -1.660976 + - -0.215851 + - 0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.072559174672925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.059771 + - -0.058592 + - 0.0 + - - -0.721449 + - 0.448161 + - 0.0 + - - -1.664161 + - -0.215078 + - 0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.274871698421876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0226118528 + - -0.0557939804 + - 0.0 + - - -0.7031634413 + - 0.4475381588 + - -0.0 + - - -1.6456776062 + - -0.2170914108 + - 0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.933475844307901 + value: -3.9720110865946983 class: ThermoData xyz_dict: coords: @@ -34,6 +382,35 @@ calculated_data: - Cl - C - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.1710360570754563 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.019766 + - -0.05331 + - 0.0 + - - -0.698825 + - 0.442204 + - 0.0 + - - -1.646779 + - -0.214403 + - 0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index 53b2f36bcc..dad9f0a690 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -6,13 +6,520 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.414561765930237 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1247767926 + - 9.0653e-06 + - 7.187e-06 + - - 0.6563712109 + - 1.1218e-05 + - -5.1386e-06 + - - -1.4698413586 + - -0.5156188403 + - -0.8901017492 + - - -1.4696501443 + - -0.5133817104 + - 0.8914224997 + - - -1.4701583268 + - 1.0287554538 + - -0.0012765167 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.48544822818481 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1247767926 + - 9.0653e-06 + - 7.187e-06 + - - 0.6563712109 + - 1.1218e-05 + - -5.1386e-06 + - - -1.4698413586 + - -0.5156188403 + - -0.8901017492 + - - -1.4696501443 + - -0.5133817104 + - 0.8914224997 + - - -1.4701583268 + - 1.0287554538 + - -0.0012765167 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.71634349107305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1247767926 + - 9.0653e-06 + - 7.187e-06 + - - 0.6563712109 + - 1.1218e-05 + - -5.1386e-06 + - - -1.4698413586 + - -0.5156188403 + - -0.8901017492 + - - -1.4696501443 + - -0.5133817104 + - 0.8914224997 + - - -1.4701583268 + - 1.0287554538 + - -0.0012765167 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.83445998616037 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1247767926 + - 9.0653e-06 + - 7.187e-06 + - - 0.6563712109 + - 1.1218e-05 + - -5.1386e-06 + - - -1.4698413586 + - -0.5156188403 + - -0.8901017492 + - - -1.4696501443 + - -0.5133817104 + - 0.8914224997 + - - -1.4701583268 + - 1.0287554538 + - -0.0012765167 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.262786943819066 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1188 + - -6.9e-05 + - 1.5e-05 + - - 0.665642 + - 0.000151 + - -5.7e-05 + - - -1.47495 + - -0.519593 + - -0.897167 + - - -1.474878 + - -0.517338 + - 0.898528 + - - -1.475069 + - 1.036625 + - -0.001272 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.209829189921884 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.124832 + - -5.4e-05 + - 2.2e-05 + - - 0.656357 + - 0.000131 + - -5.9e-05 + - - -1.469834 + - -0.516178 + - -0.891261 + - - -1.469763 + - -0.513944 + - 0.892612 + - - -1.469984 + - 1.02982 + - -0.001269 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.79596035931122 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.129378 + - -6.1e-05 + - 1.5e-05 + - - 0.664979 + - 0.000141 + - -5.7e-05 + - - -1.471199 + - -0.516528 + - -0.891856 + - - -1.471126 + - -0.514287 + - 0.893208 + - - -1.471332 + - 1.03051 + - -0.001265 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.030670530109695 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.13625 + - -6.3e-05 + - 1.6e-05 + - - 0.669693 + - 0.000139 + - -5.7e-05 + - - -1.470477 + - -0.51273 + - -0.885304 + - - -1.470407 + - -0.510506 + - 0.886646 + - - -1.470613 + - 1.022935 + - -0.001255 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.383778400406513 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.133065 + - -6.2e-05 + - 1.6e-05 + - - 0.670858 + - 0.00014 + - -5.8e-05 + - - -1.471927 + - -0.517634 + - -0.893771 + - - -1.471856 + - -0.515388 + - 0.895126 + - - -1.472065 + - 1.032721 + - -0.001267 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.97792773156146 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.130162 + - -6.3e-05 + - 1.6e-05 + - - 0.668662 + - 0.000138 + - -5.8e-05 + - - -1.472161 + - -0.518074 + - -0.894536 + - - -1.472092 + - -0.515827 + - 0.895893 + - - -1.472303 + - 1.033601 + - -0.001268 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.52787181084844 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.130162 + - -6.3e-05 + - 1.6e-05 + - - 0.668662 + - 0.000138 + - -5.8e-05 + - - -1.472161 + - -0.518074 + - -0.894536 + - - -1.472092 + - -0.515827 + - 0.895893 + - - -1.472303 + - 1.033601 + - -0.001268 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.291241838918843 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.133069 + - -6.1e-05 + - 1.6e-05 + - - 0.670862 + - 0.000141 + - -5.7e-05 + - - -1.471928 + - -0.517638 + - -0.893772 + - - -1.471857 + - -0.515392 + - 0.895127 + - - -1.472063 + - 1.032725 + - -0.001267 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.77976712866144 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1241490746 + - 6.7817e-06 + - 8.7665e-06 + - - 0.6561684063 + - 1.21789e-05 + - -5.7004e-06 + - - -1.4699512192 + - -0.5046244564 + - -0.8962757904 + - - -1.4697347224 + - -0.5242239512 + - 0.8849924949 + - - -1.470282517 + - 1.0286006757 + - 0.0113276027 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.002341107008068 + value: -19.952620259320717 class: ThermoData xyz_dict: coords: @@ -45,6 +552,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.19148681888624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.124832 + - -5.4e-05 + - 2.2e-05 + - - 0.656357 + - 0.000131 + - -5.9e-05 + - - -1.469834 + - -0.516178 + - -0.891261 + - - -1.469763 + - -0.513944 + - 0.892612 + - - -1.469984 + - 1.02982 + - -0.001269 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index 9851a2ddfd..1f6d255722 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -6,13 +6,455 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.860269342055542 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1097509256 + - -0.0003277862 + - 0.0 + - - 0.5814008327 + - 2.65173e-05 + - 0.0 + - - -1.6126530631 + - 0.0007579607 + - 0.9509743351 + - - -1.6126530631 + - 0.0007579607 + - -0.9509743351 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.171559699022776 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1097509256 + - -0.0003277862 + - 0.0 + - - 0.5814008327 + - 2.65173e-05 + - 0.0 + - - -1.6126530631 + - 0.0007579607 + - 0.9509743351 + - - -1.6126530631 + - 0.0007579607 + - -0.9509743351 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.295401355291443 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1097509256 + - -0.0003277862 + - 0.0 + - - 0.5814008327 + - 2.65173e-05 + - 0.0 + - - -1.6126530631 + - 0.0007579607 + - 0.9509743351 + - - -1.6126530631 + - 0.0007579607 + - -0.9509743351 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.05925155097739 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1097509256 + - -0.0003277862 + - 0.0 + - - 0.5814008327 + - 2.65173e-05 + - 0.0 + - - -1.6126530631 + - 0.0007579607 + - 0.9509743351 + - - -1.6126530631 + - 0.0007579607 + - -0.9509743351 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.189964827306408 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.108161 + - 0.000329 + - 0.0 + - - 0.594049 + - -0.00013 + - 0.0 + - - -1.619772 + - 0.000508 + - 0.961637 + - - -1.619772 + - 0.000508 + - -0.961637 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.214345455861388 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.109083 + - 0.000342 + - 0.0 + - - 0.582048 + - -0.000128 + - 0.0 + - - -1.613311 + - 0.0005 + - 0.951982 + - - -1.613311 + - 0.0005 + - -0.951982 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.95377599142137 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.111186 + - 0.00037 + - 0.0 + - - 0.586637 + - -0.000135 + - 0.0 + - - -1.614553 + - 0.00049 + - 0.951865 + - - -1.614553 + - 0.00049 + - -0.951865 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.157662979314463 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.121232 + - -0.047605 + - 1.6e-05 + - - 0.600935 + - 0.010778 + - 3.9e-05 + - - -1.616697 + - 0.019525 + - 0.942949 + - - -1.616663 + - 0.018517 + - -0.943004 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.468407481215138 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.117019 + - 0.00033 + - -0.0 + - - 0.592693 + - -0.000123 + - 0.0 + - - -1.614665 + - 0.000504 + - 0.955852 + - - -1.614665 + - 0.000504 + - -0.955852 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.623940231588794 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.114408 + - -0.018849 + - 4.0e-06 + - - 0.592676 + - 0.00522 + - -3.0e-06 + - - -1.615959 + - 0.007633 + - 0.954958 + - - -1.615965 + - 0.00721 + - -0.954959 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.91622425989782 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.114408 + - -0.018849 + - 4.0e-06 + - - 0.592676 + - 0.00522 + - -3.0e-06 + - - -1.615959 + - 0.007633 + - 0.954958 + - - -1.615965 + - 0.00721 + - -0.954959 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.41380175924864 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.117023 + - 0.000404 + - -0.0 + - - 0.592696 + - -0.000142 + - 0.0 + - - -1.614665 + - 0.000476 + - 0.955854 + - - -1.614665 + - 0.000476 + - -0.955854 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.693581605545116 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.109495007 + - -0.0003405858 + - 0.0 + - - 0.5813231602 + - 2.75724e-05 + - 0.0 + - - -1.6127605182 + - 0.0007873919 + - 0.9508236886 + - - -1.6127605182 + - 0.0007873919 + - -0.9508236886 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.765146465442943 + value: 27.25261368254975 class: ThermoData xyz_dict: coords: @@ -40,6 +482,40 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.501669125737955 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.109083 + - 0.000342 + - 0.0 + - - 0.582048 + - -0.000128 + - 0.0 + - - -1.613311 + - 0.0005 + - 0.951982 + - - -1.613311 + - 0.0005 + - -0.951982 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index aed7a35adf..c4f1f2e49c 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -1,17 +1,393 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 Cl u0 p3 c0 {2,S} 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 75.1590446468665 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1709385492 + - 0.1763143411 + - -0.0 + - - -0.5031634975 + - -0.0109430036 + - 0.0 + - - 1.528148162 + - -0.8718549847 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.04022194014468 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1709385492 + - 0.1763143411 + - -0.0 + - - -0.5031634975 + - -0.0109430036 + - 0.0 + - - 1.528148162 + - -0.8718549847 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.3986431692983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1709385492 + - 0.1763143411 + - -0.0 + - - -0.5031634975 + - -0.0109430036 + - 0.0 + - - 1.528148162 + - -0.8718549847 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 75.91012421477836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1709385492 + - 0.1763143411 + - -0.0 + - - -0.5031634975 + - -0.0109430036 + - 0.0 + - - 1.528148162 + - -0.8718549847 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 77.82220202578657 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.176296 + - 0.182452 + - 0.0 + - - -0.512124 + - -0.01099 + - 0.0 + - - 1.531751 + - -0.877946 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 77.83334686097 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.171149 + - 0.176565 + - 0.0 + - - -0.505183 + - -0.010239 + - 0.0 + - - 1.529958 + - -0.872809 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 79.02369717485924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.17591 + - 0.177353 + - 0.0 + - - -0.510915 + - -0.010406 + - 0.0 + - - 1.530928 + - -0.873431 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 75.52507863069793 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.187169 + - 0.164285 + - 0.0 + - - -0.541953 + - -0.000733 + - 0.0 + - - 1.550708 + - -0.870035 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.30021557401005 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.185122 + - 0.182366 + - -0.0 + - - -0.517409 + - -0.01329 + - 0.0 + - - 1.528211 + - -0.875559 + - -0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.27771206953929 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.185577 + - 0.184936 + - 0.0 + - - -0.516711 + - -0.014274 + - 0.0 + - - 1.527057 + - -0.877145 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 75.62658227822206 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.185577 + - 0.184936 + - 0.0 + - - -0.516711 + - -0.014274 + - 0.0 + - - 1.527057 + - -0.877145 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.47265895138436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.18512 + - 0.182366 + - 0.0 + - - -0.517416 + - -0.01328 + - 0.0 + - - 1.528219 + - -0.875569 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 77.14528807166512 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1716047243 + - 0.1763895521 + - 0.0 + - - -0.5033495052 + - -0.0109051502 + - -0.0 + - - 1.5273132434 + - -0.8729497594 + - -0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 75.40621845703328 + value: 76.33498645552045 class: ThermoData xyz_dict: coords: @@ -34,6 +410,35 @@ calculated_data: - C - Cl - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 79.21142664707031 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.171149 + - 0.176565 + - 0.0 + - - -0.505183 + - -0.010239 + - 0.0 + - - 1.529958 + - -0.872809 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index 7ecfcdc4a2..0e4d97d40b 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -5,13 +5,455 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.534489040219487 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6565274857 + - -0.3810700097 + - -0.0662056951 + - - 0.5475642659 + - 0.809779638 + - 0.4256186799 + - - -0.5475685844 + - 0.8097667466 + - -0.4256233518 + - - -1.6565254535 + - -0.3810694654 + - 0.0662078936 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.556090798263554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6565274857 + - -0.3810700097 + - -0.0662056951 + - - 0.5475642659 + - 0.809779638 + - 0.4256186799 + - - -0.5475685844 + - 0.8097667466 + - -0.4256233518 + - - -1.6565254535 + - -0.3810694654 + - 0.0662078936 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.69927378002999 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6565274857 + - -0.3810700097 + - -0.0662056951 + - - 0.5475642659 + - 0.809779638 + - 0.4256186799 + - - -0.5475685844 + - 0.8097667466 + - -0.4256233518 + - - -1.6565254535 + - -0.3810694654 + - 0.0662078936 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.98175151809857 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6565274857 + - -0.3810700097 + - -0.0662056951 + - - 0.5475642659 + - 0.809779638 + - 0.4256186799 + - - -0.5475685844 + - 0.8097667466 + - -0.4256233518 + - - -1.6565254535 + - -0.3810694654 + - 0.0662078936 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.778022777873396 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.699887 + - -0.393718 + - -0.068114 + - - 0.523858 + - 0.822424 + - 0.407756 + - - -0.52386 + - 0.822419 + - -0.407763 + - - -1.699887 + - -0.39372 + - 0.068119 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.037387553606266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.674482 + - -0.377562 + - -0.065681 + - - 0.541306 + - 0.80627 + - 0.416995 + - - -0.541309 + - 0.806264 + - -0.417003 + - - -1.674482 + - -0.377565 + - 0.065686 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.742309087755917 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.70711 + - -0.392871 + - -0.065397 + - - 0.542506 + - 0.821579 + - 0.413332 + - - -0.542508 + - 0.821574 + - -0.413339 + - - -1.70711 + - -0.392875 + - 0.065402 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.15694153017063 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.748579 + - -0.313412 + - -0.09028 + - - 0.54689 + - 0.742121 + - 0.4856 + - - -0.546892 + - 0.742114 + - -0.485607 + - - -1.748579 + - -0.313415 + - 0.090285 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.83951246406975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.779103 + - -0.409739 + - -0.071681 + - - 0.515328 + - 0.838446 + - 0.40258 + - - -0.51533 + - 0.838441 + - -0.402588 + - - -1.779103 + - -0.409742 + - 0.071686 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.204229574132206 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.734613 + - -0.391579 + - -0.069289 + - - 0.528656 + - 0.820287 + - 0.410864 + - - -0.528659 + - 0.820281 + - -0.410871 + - - -1.734613 + - -0.391582 + - 0.069294 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.600741488643465 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.734613 + - -0.391579 + - -0.069289 + - - 0.528656 + - 0.820287 + - 0.410864 + - - -0.528659 + - 0.820281 + - -0.410871 + - - -1.734613 + - -0.391582 + - 0.069294 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.00672670996479 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.779053 + - -0.409743 + - -0.071758 + - - 0.515342 + - 0.838451 + - 0.402568 + - - -0.515343 + - 0.838446 + - -0.402576 + - - -1.779054 + - -0.409747 + - 0.071763 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.3746968074662 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6548696569 + - -0.3822611688 + - -0.0662281434 + - - 0.5477301484 + - 0.8123156565 + - 0.4252050014 + - - -0.5477439251 + - 0.8122986149 + - -0.4252108287 + - - -1.6548631738 + - -0.3822631943 + - 0.0662308856 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.289970190208983 + value: 31.96560663442036 class: ThermoData xyz_dict: coords: @@ -39,6 +481,40 @@ calculated_data: - O - O - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.8959137554011 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.674482 + - -0.377562 + - -0.065681 + - - 0.541306 + - 0.80627 + - 0.416995 + - - -0.541309 + - 0.806264 + - -0.417003 + - - -1.674482 + - -0.377565 + - 0.065686 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index 6ed0004213..fd698a9bbf 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -6,13 +6,520 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -172.67836741523408 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.347395845 + - 1.15715e-05 + - 6.60933e-05 + - - 0.8087942708 + - 1.1690164487 + - 0.4273626978 + - - 0.8080996402 + - -0.2143234785 + - -1.2262799169 + - - 0.8087422732 + - -0.9547886815 + - 0.7985166065 + - - -1.406770631 + - 4.65866e-05 + - 0.0001887619 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -170.17876131234635 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.347395845 + - 1.15715e-05 + - 6.60933e-05 + - - 0.8087942708 + - 1.1690164487 + - 0.4273626978 + - - 0.8080996402 + - -0.2143234785 + - -1.2262799169 + - - 0.8087422732 + - -0.9547886815 + - 0.7985166065 + - - -1.406770631 + - 4.65866e-05 + - 0.0001887619 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -171.00167402702374 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.347395845 + - 1.15715e-05 + - 6.60933e-05 + - - 0.8087942708 + - 1.1690164487 + - 0.4273626978 + - - 0.8080996402 + - -0.2143234785 + - -1.2262799169 + - - 0.8087422732 + - -0.9547886815 + - 0.7985166065 + - - -1.406770631 + - 4.65866e-05 + - 0.0001887619 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -172.0350934336315 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.347395845 + - 1.15715e-05 + - 6.60933e-05 + - - 0.8087942708 + - 1.1690164487 + - 0.4273626978 + - - 0.8080996402 + - -0.2143234785 + - -1.2262799169 + - - 0.8087422732 + - -0.9547886815 + - 0.7985166065 + - - -1.406770631 + - 4.65866e-05 + - 0.0001887619 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -166.06621072976358 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.354543 + - -1.1e-05 + - -3.4e-05 + - - 0.808005 + - 1.162924 + - 0.425147 + - - 0.807527 + - -0.213227 + - -1.219924 + - - 0.808004 + - -0.949818 + - 0.794355 + - - -1.411819 + - 9.4e-05 + - 0.00031 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -166.34539540975382 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.352332 + - -1.0e-06 + - -4.0e-05 + - - 0.808414 + - 1.165238 + - 0.425975 + - - 0.807959 + - -0.213637 + - -1.22236 + - - 0.808363 + - -0.95171 + - 0.795938 + - - -1.410806 + - 7.3e-05 + - 0.000342 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -165.93376086132412 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.350772 + - -2.3e-05 + - -3.3e-05 + - - 0.811673 + - 1.171798 + - 0.428355 + - - 0.811219 + - -0.214816 + - -1.229242 + - - 0.811644 + - -0.957084 + - 0.800438 + - - -1.419047 + - 8.8e-05 + - 0.000337 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -181.95833439683128 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.340126 + - -1.1e-05 + - -4.4e-05 + - - 0.807353 + - 1.176358 + - 0.430046 + - - 0.806906 + - -0.215675 + - -1.234033 + - - 0.80732 + - -0.960793 + - 0.803543 + - - -1.395444 + - 8.4e-05 + - 0.000343 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -175.4927725939696 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.354669 + - -1.6e-05 + - -4.6e-05 + - - 0.811631 + - 1.173243 + - 0.428907 + - - 0.811194 + - -0.215105 + - -1.230767 + - - 0.811612 + - -0.958252 + - 0.801415 + - - -1.422845 + - 9.2e-05 + - 0.000346 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -169.68754981970594 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.3628 + - -1.5e-05 + - -5.1e-05 + - - 0.80923 + - 1.167968 + - 0.426974 + - - 0.808803 + - -0.214136 + - -1.225233 + - - 0.809201 + - -0.953943 + - 0.79781 + - - -1.423773 + - 8.8e-05 + - 0.000354 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -169.54015386699626 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.3628 + - -1.5e-05 + - -5.1e-05 + - - 0.80923 + - 1.167968 + - 0.426974 + - - 0.808803 + - -0.214136 + - -1.225233 + - - 0.809201 + - -0.953943 + - 0.79781 + - - -1.423773 + - 8.8e-05 + - 0.000354 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -175.2430807498734 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.35467 + - -1.3e-05 + - -5.1e-05 + - - 0.811632 + - 1.173244 + - 0.428908 + - - 0.811205 + - -0.215107 + - -1.23077 + - - 0.811601 + - -0.958249 + - 0.801411 + - - -1.422846 + - 8.7e-05 + - 0.000357 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -174.77342441335185 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.3478290041 + - 1.8004e-05 + - 5.89408e-05 + - - 0.8087123246 + - 1.2131072538 + - 0.2766604093 + - - 0.8079797584 + - -0.3669141546 + - -1.1891409133 + - - 0.8086600375 + - -0.8463439021 + - 0.912077712 + - - -1.4067731241 + - 7.34825e-05 + - 0.0001924402 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -172.04951757312944 + value: -174.65317120826515 class: ThermoData xyz_dict: coords: @@ -45,6 +552,45 @@ calculated_data: - F - F - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -174.80696748386663 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.352332 + - -1.0e-06 + - -4.0e-05 + - - 0.808414 + - 1.165238 + - 0.425975 + - - 0.807959 + - -0.213637 + - -1.22236 + - - 0.808363 + - -0.95171 + - 0.795938 + - - -1.410806 + - 7.3e-05 + - 0.000342 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index 17a55a62db..a686d0c4a2 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -5,13 +5,390 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.68119685941626 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -9.503e-07 + - -1.2609440864 + - - 0.0 + - 2.2661e-06 + - -0.0385877697 + - - 0.0 + - -8.681e-07 + - 1.1322669029 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.89079737633162 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -9.503e-07 + - -1.2609440864 + - - 0.0 + - 2.2661e-06 + - -0.0385877697 + - - 0.0 + - -8.681e-07 + - 1.1322669029 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.642375282442725 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -9.503e-07 + - -1.2609440864 + - - 0.0 + - 2.2661e-06 + - -0.0385877697 + - - 0.0 + - -8.681e-07 + - 1.1322669029 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.910652397921535 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -9.503e-07 + - -1.2609440864 + - - 0.0 + - 2.2661e-06 + - -0.0385877697 + - - 0.0 + - -8.681e-07 + - 1.1322669029 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.969061635051816 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.26369 + - - 0.0 + - 0.0 + - -0.038301 + - - 0.0 + - 0.0 + - 1.134726 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.13692205192582 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.259392 + - - 0.0 + - 0.0 + - -0.038277 + - - 0.0 + - 0.0 + - 1.130403 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.322447153959168 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.261958 + - - 0.0 + - 0.0 + - -0.040335 + - - 0.0 + - 0.0 + - 1.135028 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.14152433593873 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.255289 + - - -0.0 + - 0.0 + - -0.065075 + - - 0.0 + - 0.0 + - 1.153099 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.392487662815626 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - -1.263026 + - - 0.0 + - -0.0 + - -0.04075 + - - 0.0 + - -0.0 + - 1.136511 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.77767031812835 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - -1.265896 + - - 0.0 + - 0.0 + - -0.040304 + - - -0.0 + - 0.0 + - 1.138935 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.190292472501362 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.265896 + - - -0.0 + - 0.0 + - -0.040304 + - - 0.0 + - 0.0 + - 1.138935 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.892067240084632 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -5.0e-06 + - -1.263028 + - - -0.0 + - 1.0e-05 + - -0.040751 + - - -0.0 + - -5.0e-06 + - 1.136514 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.342481017787495 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.501e-07 + - 0.0 + - -1.2608765458 + - - 2.2657e-06 + - 0.0 + - -0.0386050228 + - - -8.679e-07 + - 0.0 + - 1.1322207447 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.56528622689514 + value: 29.44038057188895 class: ThermoData xyz_dict: coords: @@ -34,6 +411,35 @@ calculated_data: - N - C - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.9459391260523 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.259392 + - - 0.0 + - 0.0 + - -0.038277 + - - 0.0 + - 0.0 + - 1.130403 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index 1055da1a05..cef8192cc4 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -5,13 +5,353 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.929588995195476 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1124777254 + - 0.1094862136 + - -0.0 + - - -0.1821628158 + - 0.0072068279 + - 0.0 + - - -1.332131963 + - -0.021491239 + - 0.0 + - - 1.5180788334 + - -0.7686920032 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.1745371015037 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1124777254 + - 0.1094862136 + - -0.0 + - - -0.1821628158 + - 0.0072068279 + - 0.0 + - - -1.332131963 + - -0.021491239 + - 0.0 + - - 1.5180788334 + - -0.7686920032 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.932399069697676 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1124777254 + - 0.1094862136 + - -0.0 + - - -0.1821628158 + - 0.0072068279 + - 0.0 + - - -1.332131963 + - -0.021491239 + - 0.0 + - - 1.5180788334 + - -0.7686920032 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.702624416512627 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1124777254 + - 0.1094862136 + - -0.0 + - - -0.1821628158 + - 0.0072068279 + - 0.0 + - - -1.332131963 + - -0.021491239 + - 0.0 + - - 1.5180788334 + - -0.7686920032 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.290625030442709 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.111077 + - 0.108934 + - 0.0 + - - -0.176221 + - 0.012305 + - 0.0 + - - -1.333627 + - -0.025248 + - 0.0 + - - 1.515033 + - -0.769481 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.1434957013727285 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.11353 + - 0.109805 + - 0.0 + - - -0.180163 + - 0.007491 + - 0.0 + - - -1.33524 + - -0.02176 + - -0.0 + - - 1.518135 + - -0.769027 + - -0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.5436613592689348 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.114012 + - 0.109096 + - -0.0 + - - -0.180171 + - 0.0068 + - 0.0 + - - -1.33851 + - -0.020536 + - -0.0 + - - 1.520931 + - -0.76885 + - -0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.7320189570236795 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.114012 + - 0.109096 + - 0.0 + - - -0.180171 + - 0.0068 + - -0.0 + - - -1.33851 + - -0.020536 + - 0.0 + - - 1.520931 + - -0.76885 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.195440347026027 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.113538 + - 0.109813 + - 0.0 + - - -0.18016 + - 0.007489 + - -0.0 + - - -1.335242 + - -0.021763 + - 0.0 + - - 1.518126 + - -0.769029 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.040924977284221 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1127170941 + - 0.1090500711 + - 0.0 + - - -0.1819325784 + - 0.0089365603 + - 0.0 + - - -1.3319262376 + - -0.0221121623 + - -0.0 + - - 1.5133423813 + - -0.771234795 + - -0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.434796129383619 + value: -2.001139989100998 class: ThermoData xyz_dict: coords: @@ -39,6 +379,40 @@ calculated_data: - C - N - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.289726035881346 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.108101 + - 0.106706 + - 0.0 + - - -0.179146 + - 0.007494 + - 0.0 + - - -1.32888 + - -0.021592 + - 0.0 + - - 1.516188 + - -0.766098 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index dde892f44e..e40cf5d8ae 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -4,13 +4,274 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.3850289111543077 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -5.36797e-05 + - 1.1131323106 + - - 0.0 + - 0.0001692986 + - -0.1525259784 + - - -0.0 + - -7.60963e-05 + - -1.3004335606 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.393353825529488 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -5.36797e-05 + - 1.1131323106 + - - 0.0 + - 0.0001692986 + - -0.1525259784 + - - -0.0 + - -7.60963e-05 + - -1.3004335606 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.2366166247418873 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -5.36797e-05 + - 1.1131323106 + - - 0.0 + - 0.0001692986 + - -0.1525259784 + - - -0.0 + - -7.60963e-05 + - -1.3004335606 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.4766846548741637 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -5.36797e-05 + - 1.1131323106 + - - 0.0 + - 0.0001692986 + - -0.1525259784 + - - -0.0 + - -7.60963e-05 + - -1.3004335606 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.625202236930703 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 2.1e-05 + - 1.110962 + - - 0.0 + - 1.3e-05 + - -0.147911 + - - 0.0 + - 6.0e-06 + - -1.302879 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.829662605077816 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.107877 + - - 0.0 + - 0.0 + - -0.150125 + - - 0.0 + - 0.0 + - -1.297579 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.90107279235162 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.11399 + - - 0.0 + - 0.0 + - -0.151598 + - - 0.0 + - 0.0 + - -1.302219 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.418610677102335 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 1.115662 + - - 0.0 + - -0.0 + - -0.151451 + - - 0.0 + - -0.0 + - -1.304038 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.312964279354257 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -5.36768e-05 + - 1.1130631403 + - - 0.0 + - 0.0001692779 + - -0.1524625273 + - - -0.0 + - -7.60823e-05 + - -1.3003990141 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.4460885320233858 + value: 1.4061914732089191 class: ThermoData xyz_dict: coords: @@ -33,6 +294,35 @@ calculated_data: - F - C - N + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.5902713376255115 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.107877 + - - 0.0 + - 0.0 + - -0.150125 + - - 0.0 + - 0.0 + - -1.297579 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index a08f514495..054b5d2ecd 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -3,13 +3,325 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u0 p1 c-1 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.39672860790854 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6290567936 + - - 0.0 + - 0.0 + - -0.5391915374 + isotopes: + - 12 + - 14 + symbols: + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.674573942611108 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6290567936 + - - 0.0 + - 0.0 + - -0.5391915374 + isotopes: + - 12 + - 14 + symbols: + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.548100091707493 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6290567936 + - - 0.0 + - 0.0 + - -0.5391915374 + isotopes: + - 12 + - 14 + symbols: + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.504644590326663 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6290567936 + - - 0.0 + - 0.0 + - -0.5391915374 + isotopes: + - 12 + - 14 + symbols: + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.691400190531564 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.63342 + - - 0.0 + - 0.0 + - -0.543555 + isotopes: + - 12 + - 14 + symbols: + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.84665998365147 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.629123 + - - 0.0 + - 0.0 + - -0.539258 + isotopes: + - 12 + - 14 + symbols: + - C + - N + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.466196186704984 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.626045 + - - 0.0 + - 0.0 + - -0.53618 + isotopes: + - 12 + - 14 + symbols: + - C + - N + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.08852784029372 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.628091 + - - 0.0 + - 0.0 + - -0.538225 + isotopes: + - 12 + - 14 + symbols: + - C + - N + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.513502735012482 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.63141 + - - 0.0 + - 0.0 + - -0.541545 + isotopes: + - 12 + - 14 + symbols: + - C + - N + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.2512369927744 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.633369 + - - 0.0 + - 0.0 + - -0.543504 + isotopes: + - 12 + - 14 + symbols: + - C + - N + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.26678361482477 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.633369 + - - 0.0 + - 0.0 + - -0.543504 + isotopes: + - 12 + - 14 + symbols: + - C + - N + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.745972225718605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.63141 + - - 0.0 + - 0.0 + - -0.541545 + isotopes: + - 12 + - 14 + symbols: + - C + - N + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.661423817911228 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6291400142 + - - 0.0 + - 0.0 + - -0.5392628693 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.03183927141948 + value: 17.31781422401497 class: ThermoData xyz_dict: coords: @@ -27,6 +339,30 @@ calculated_data: symbols: - C - N + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.66280732508889 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.629123 + - - 0.0 + - 0.0 + - -0.539258 + isotopes: + - 12 + - 14 + symbols: + - C + - N charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index aeec9c4c7c..906d48a577 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -4,13 +4,245 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.313519987068695 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -7.83649e-05 + - 0.9759566357 + - - 0.0 + - 0.0005376626 + - -0.6575117499 + - - -0.0 + - -0.0002705391 + - -1.8065989011 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.374409275187844 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -7.83649e-05 + - 0.9759566357 + - - 0.0 + - 0.0005376626 + - -0.6575117499 + - - -0.0 + - -0.0002705391 + - -1.8065989011 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.86032815019513 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -7.83649e-05 + - 0.9759566357 + - - 0.0 + - 0.0005376626 + - -0.6575117499 + - - -0.0 + - -0.0002705391 + - -1.8065989011 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.901888700345992 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -7.83649e-05 + - 0.9759566357 + - - 0.0 + - 0.0005376626 + - -0.6575117499 + - - -0.0 + - -0.0002705391 + - -1.8065989011 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.91725271153785 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.971884 + - - 0.0 + - 0.0 + - -0.65543 + - - 0.0 + - 0.0 + - -1.804608 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.3697907331699 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.975526 + - - 0.0 + - 0.0 + - -0.655317 + - - 0.0 + - 0.0 + - -1.808363 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.64173875198915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.983135 + - - 0.0 + - 0.0 + - -0.657901 + - - 0.0 + - 0.0 + - -1.813388 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.08980588170714 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -7.83782e-05 + - 0.975974104 + - - 0.0 + - 0.0005377261 + - -0.6574831465 + - - -0.0 + - -0.0002705609 + - -1.8066658412 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.73751064375492 + value: 33.277618923003345 class: ThermoData xyz_dict: coords: @@ -33,6 +265,35 @@ calculated_data: - Cl - C - N + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.290024847667695 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.971884 + - - 0.0 + - 0.0 + - -0.65543 + - - 0.0 + - 0.0 + - -1.804608 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyanogen.yml b/input/reference_sets/main/Cyanogen.yml index b79fd1cbbc..cd362f16c4 100644 --- a/input/reference_sets/main/Cyanogen.yml +++ b/input/reference_sets/main/Cyanogen.yml @@ -5,13 +5,217 @@ adjacency_list: | 3 C u0 p0 c0 {1,T} {4,S} 4 C u0 p0 c0 {2,T} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.04389027453632 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.7576e-06 + - 3.2685e-06 + - 1.8417372894 + - - -6.9985e-06 + - -3.4812e-05 + - 0.6942834234 + - - -2.3504e-06 + - 6.46982e-05 + - -0.6942834314 + - - 3.2557e-06 + - -2.88852e-05 + - -1.8417372825 + isotopes: + - 14 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 75.61751251741035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.7576e-06 + - 3.2685e-06 + - 1.8417372894 + - - -6.9985e-06 + - -3.4812e-05 + - 0.6942834234 + - - -2.3504e-06 + - 6.46982e-05 + - -0.6942834314 + - - 3.2557e-06 + - -2.88852e-05 + - -1.8417372825 + isotopes: + - 14 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.324821473542 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.7576e-06 + - 3.2685e-06 + - 1.8417372894 + - - -6.9985e-06 + - -3.4812e-05 + - 0.6942834234 + - - -2.3504e-06 + - 6.46982e-05 + - -0.6942834314 + - - 3.2557e-06 + - -2.88852e-05 + - -1.8417372825 + isotopes: + - 14 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.23422660263289 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.7576e-06 + - 3.2685e-06 + - 1.8417372894 + - - -6.9985e-06 + - -3.4812e-05 + - 0.6942834234 + - - -2.3504e-06 + - 6.46982e-05 + - -0.6942834314 + - - 3.2557e-06 + - -2.88852e-05 + - -1.8417372825 + isotopes: + - 14 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - N + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 79.87817050789317 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.840277 + - - 0.0 + - 0.0 + - 0.688009 + - - 0.0 + - 0.0 + - -0.688009 + - - 0.0 + - 0.0 + - -1.840277 + isotopes: + - 14 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - N + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 82.22223152531038 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.759e-06 + - 3.2741e-06 + - 1.8418819609 + - - 7.0002e-06 + - -3.48339e-05 + - 0.6943622073 + - - 2.3517e-06 + - 6.47276e-05 + - -0.6943622233 + - - -3.2569e-06 + - -2.88972e-05 + - -1.8418819471 + isotopes: + - 14 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 72.04229737180418 + value: 76.62088860267166 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index 8e3ef42fb1..2c44499052 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -13,13 +13,901 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.293584301480983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0761767707 + - 0.0 + - -0.1334618025 + - - 0.0 + - -1.0761767707 + - 0.1334618025 + - - -1.0761767707 + - -0.0 + - -0.1334618025 + - - -0.0 + - 1.0761767707 + - 0.1334618025 + - - 1.3840137051 + - -5.29574e-05 + - -1.1799675428 + - - 1.9666520023 + - 0.0001592317 + - 0.493570737 + - - 0.0001592317 + - -1.9666520023 + - -0.493570737 + - - -5.29574e-05 + - -1.3840137051 + - 1.1799675428 + - - -1.9666520023 + - -0.0001592317 + - 0.493570737 + - - -1.3840137051 + - 5.29574e-05 + - -1.1799675428 + - - 5.29574e-05 + - 1.3840137051 + - 1.1799675428 + - - -0.0001592317 + - 1.9666520023 + - -0.493570737 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.20206672577922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0761767707 + - 0.0 + - -0.1334618025 + - - 0.0 + - -1.0761767707 + - 0.1334618025 + - - -1.0761767707 + - -0.0 + - -0.1334618025 + - - -0.0 + - 1.0761767707 + - 0.1334618025 + - - 1.3840137051 + - -5.29574e-05 + - -1.1799675428 + - - 1.9666520023 + - 0.0001592317 + - 0.493570737 + - - 0.0001592317 + - -1.9666520023 + - -0.493570737 + - - -5.29574e-05 + - -1.3840137051 + - 1.1799675428 + - - -1.9666520023 + - -0.0001592317 + - 0.493570737 + - - -1.3840137051 + - 5.29574e-05 + - -1.1799675428 + - - 5.29574e-05 + - 1.3840137051 + - 1.1799675428 + - - -0.0001592317 + - 1.9666520023 + - -0.493570737 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.237865207464361 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0761767707 + - 0.0 + - -0.1334618025 + - - 0.0 + - -1.0761767707 + - 0.1334618025 + - - -1.0761767707 + - -0.0 + - -0.1334618025 + - - -0.0 + - 1.0761767707 + - 0.1334618025 + - - 1.3840137051 + - -5.29574e-05 + - -1.1799675428 + - - 1.9666520023 + - 0.0001592317 + - 0.493570737 + - - 0.0001592317 + - -1.9666520023 + - -0.493570737 + - - -5.29574e-05 + - -1.3840137051 + - 1.1799675428 + - - -1.9666520023 + - -0.0001592317 + - 0.493570737 + - - -1.3840137051 + - 5.29574e-05 + - -1.1799675428 + - - 5.29574e-05 + - 1.3840137051 + - 1.1799675428 + - - -0.0001592317 + - 1.9666520023 + - -0.493570737 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.412248758560388 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0761767707 + - 0.0 + - -0.1334618025 + - - 0.0 + - -1.0761767707 + - 0.1334618025 + - - -1.0761767707 + - -0.0 + - -0.1334618025 + - - -0.0 + - 1.0761767707 + - 0.1334618025 + - - 1.3840137051 + - -5.29574e-05 + - -1.1799675428 + - - 1.9666520023 + - 0.0001592317 + - 0.493570737 + - - 0.0001592317 + - -1.9666520023 + - -0.493570737 + - - -5.29574e-05 + - -1.3840137051 + - 1.1799675428 + - - -1.9666520023 + - -0.0001592317 + - 0.493570737 + - - -1.3840137051 + - 5.29574e-05 + - -1.1799675428 + - - 5.29574e-05 + - 1.3840137051 + - 1.1799675428 + - - -0.0001592317 + - 1.9666520023 + - -0.493570737 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.812224930135992 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.079045 + - 3.7e-05 + - -0.121407 + - - 3.7e-05 + - -1.079045 + - 0.121407 + - - -1.079045 + - -3.7e-05 + - -0.121407 + - - -3.7e-05 + - 1.079045 + - 0.121407 + - - 1.425212 + - 4.9e-05 + - -1.166369 + - - 1.962119 + - 6.7e-05 + - 0.534618 + - - 6.7e-05 + - -1.962119 + - -0.534618 + - - 4.9e-05 + - -1.425212 + - 1.166369 + - - -1.962119 + - -6.7e-05 + - 0.534618 + - - -1.425212 + - -4.9e-05 + - -1.166369 + - - -4.9e-05 + - 1.425212 + - 1.166369 + - - -6.7e-05 + - 1.962119 + - -0.534618 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.91491817510791 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.077248 + - 3.7e-05 + - -0.127261 + - - 3.7e-05 + - -1.077248 + - 0.127261 + - - -1.077248 + - -3.7e-05 + - -0.127261 + - - -3.7e-05 + - 1.077248 + - 0.127261 + - - 1.402954 + - 4.8e-05 + - -1.168514 + - - 1.958392 + - 6.7e-05 + - 0.513805 + - - 6.7e-05 + - -1.958392 + - -0.513805 + - - 4.8e-05 + - -1.402954 + - 1.168514 + - - -1.958392 + - -6.7e-05 + - 0.513805 + - - -1.402954 + - -4.8e-05 + - -1.168514 + - - -4.8e-05 + - 1.402954 + - 1.168514 + - - -6.7e-05 + - 1.958392 + - -0.513805 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.985892284220043 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.081338 + - 3.7e-05 + - -0.124815 + - - 3.7e-05 + - -1.081338 + - 0.124815 + - - -1.081338 + - -3.7e-05 + - -0.124815 + - - -3.7e-05 + - 1.081338 + - 0.124815 + - - 1.415465 + - 4.9e-05 + - -1.163464 + - - 1.958692 + - 6.6e-05 + - 0.521789 + - - 6.6e-05 + - -1.958692 + - -0.521789 + - - 4.9e-05 + - -1.415465 + - 1.163464 + - - -1.958692 + - -6.6e-05 + - 0.521789 + - - -1.415465 + - -4.9e-05 + - -1.163464 + - - -4.9e-05 + - 1.415465 + - 1.163464 + - - -6.6e-05 + - 1.958692 + - -0.521789 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.12111565812832664 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.097629 + - 3.7e-05 + - -0.114528 + - - 3.7e-05 + - -1.097629 + - 0.114528 + - - -1.097629 + - -3.7e-05 + - -0.114528 + - - -3.7e-05 + - 1.097629 + - 0.114528 + - - 1.44838 + - 4.9e-05 + - -1.137645 + - - 1.93919 + - 6.6e-05 + - 0.562213 + - - 6.6e-05 + - -1.93919 + - -0.562213 + - - 4.9e-05 + - -1.44838 + - 1.137645 + - - -1.93919 + - -6.6e-05 + - 0.562213 + - - -1.44838 + - -4.9e-05 + - -1.137645 + - - -4.9e-05 + - 1.44838 + - 1.137645 + - - -6.6e-05 + - 1.93919 + - -0.562213 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.183037068302854 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.084988 + - 3.7e-05 + - -0.122465 + - - 3.7e-05 + - -1.084988 + - 0.122465 + - - -1.084988 + - -3.7e-05 + - -0.122465 + - - -3.7e-05 + - 1.084988 + - 0.122465 + - - 1.427017 + - 4.9e-05 + - -1.160632 + - - 1.960281 + - 6.7e-05 + - 0.530313 + - - 6.7e-05 + - -1.960281 + - -0.530313 + - - 4.9e-05 + - -1.427017 + - 1.160632 + - - -1.960281 + - -6.7e-05 + - 0.530313 + - - -1.427017 + - -4.9e-05 + - -1.160632 + - - -4.9e-05 + - 1.427017 + - 1.160632 + - - -6.7e-05 + - 1.960281 + - -0.530313 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.664893261689558 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.084425 + - 3.7e-05 + - -0.124661 + - - 3.7e-05 + - -1.084425 + - 0.124661 + - - -1.084425 + - -3.7e-05 + - -0.124661 + - - -3.7e-05 + - 1.084425 + - 0.124661 + - - 1.42171 + - 4.8e-05 + - -1.165608 + - - 1.965094 + - 6.7e-05 + - 0.522461 + - - 6.7e-05 + - -1.965094 + - -0.522461 + - - 4.8e-05 + - -1.42171 + - 1.165608 + - - -1.965094 + - -6.7e-05 + - 0.522461 + - - -1.42171 + - -4.8e-05 + - -1.165608 + - - -4.8e-05 + - 1.42171 + - 1.165608 + - - -6.7e-05 + - 1.965094 + - -0.522461 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.449473534954809 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.084425 + - 3.7e-05 + - -0.124661 + - - 3.7e-05 + - -1.084425 + - 0.124661 + - - -1.084425 + - -3.7e-05 + - -0.124661 + - - -3.7e-05 + - 1.084425 + - 0.124661 + - - 1.42171 + - 4.8e-05 + - 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- 1.077248 + - 3.7e-05 + - -0.127261 + - - 3.7e-05 + - -1.077248 + - 0.127261 + - - -1.077248 + - -3.7e-05 + - -0.127261 + - - -3.7e-05 + - 1.077248 + - 0.127261 + - - 1.402954 + - 4.8e-05 + - -1.168514 + - - 1.958392 + - 6.7e-05 + - 0.513805 + - - 6.7e-05 + - -1.958392 + - -0.513805 + - - 4.8e-05 + - -1.402954 + - 1.168514 + - - -1.958392 + - -6.7e-05 + - 0.513805 + - - -1.402954 + - -4.8e-05 + - -1.168514 + - - -4.8e-05 + - 1.402954 + - 1.168514 + - - -6.7e-05 + - 1.958392 + - -0.513805 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 068298d5e6..d1b79593a4 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -11,13 +11,845 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.59338065067307 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6981813664 + - -0.7814783156 + - -3.3649e-06 + - - -0.698287178 + - 0.7814066309 + - 3.3928e-06 + - - 0.8115286641 + - 0.6660271438 + - -4.8296e-06 + - - 0.8115581604 + - -0.6659552255 + - 3.6966e-06 + - - -1.1388180128 + - -1.2383574703 + - -0.8872135606 + - - -1.1388361028 + - -1.2383738204 + - 0.8871892372 + - - -1.138988344 + - 1.238278617 + - -0.8871813028 + - - -1.138965818 + - 1.2382604377 + - 0.8872088759 + - - 1.5978822796 + - 1.4090713072 + - -9.397e-06 + - - 1.5980163165 + - -1.4088804726 + - 1.27783e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.64138255782209 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6981813664 + - -0.7814783156 + - -3.3649e-06 + - - -0.698287178 + - 0.7814066309 + - 3.3928e-06 + - - 0.8115286641 + - 0.6660271438 + - -4.8296e-06 + - - 0.8115581604 + - -0.6659552255 + - 3.6966e-06 + - - -1.1388180128 + - -1.2383574703 + - -0.8872135606 + - - -1.1388361028 + - -1.2383738204 + - 0.8871892372 + - - -1.138988344 + - 1.238278617 + - -0.8871813028 + - - -1.138965818 + - 1.2382604377 + - 0.8872088759 + - - 1.5978822796 + - 1.4090713072 + - -9.397e-06 + - - 1.5980163165 + - -1.4088804726 + - 1.27783e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.63115500209602 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6981813664 + - -0.7814783156 + - -3.3649e-06 + - - -0.698287178 + - 0.7814066309 + - 3.3928e-06 + - - 0.8115286641 + - 0.6660271438 + - -4.8296e-06 + - - 0.8115581604 + - -0.6659552255 + - 3.6966e-06 + - - -1.1388180128 + - -1.2383574703 + - -0.8872135606 + - - -1.1388361028 + - -1.2383738204 + - 0.8871892372 + - - -1.138988344 + - 1.238278617 + - -0.8871813028 + - - -1.138965818 + - 1.2382604377 + - 0.8872088759 + - - 1.5978822796 + - 1.4090713072 + - -9.397e-06 + - - 1.5980163165 + - -1.4088804726 + - 1.27783e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.763970870898135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6981813664 + - -0.7814783156 + - -3.3649e-06 + - - -0.698287178 + - 0.7814066309 + - 3.3928e-06 + - - 0.8115286641 + - 0.6660271438 + - -4.8296e-06 + - - 0.8115581604 + - -0.6659552255 + - 3.6966e-06 + - - -1.1388180128 + - -1.2383574703 + - -0.8872135606 + - - -1.1388361028 + - -1.2383738204 + - 0.8871892372 + - - -1.138988344 + - 1.238278617 + - -0.8871813028 + - - -1.138965818 + - 1.2382604377 + - 0.8872088759 + - - 1.5978822796 + - 1.4090713072 + - -9.397e-06 + - - 1.5980163165 + - -1.4088804726 + - 1.27783e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.19152744446585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.69693 + - -0.781078 + - -3.0e-06 + - - -0.697012 + - 0.781016 + - 4.0e-06 + - - 0.812716 + - 0.669907 + - 3.0e-06 + - - 0.812787 + - -0.669811 + - -2.0e-06 + - - -1.143893 + - -1.245074 + - -0.894129 + - - -1.143893 + - -1.245081 + - 0.89412 + - - -1.144023 + - 1.244973 + - -0.894119 + - - -1.144023 + - 1.244966 + - 0.89413 + - - 1.605516 + - 1.42201 + - 6.0e-06 + - - 1.605664 + - -1.42183 + - -5.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.39425054906455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.696912 + - -0.781016 + - -3.0e-06 + - - -0.696994 + - 0.780955 + - 4.0e-06 + - - 0.810214 + - 0.665644 + - 3.0e-06 + - - 0.810284 + - -0.665547 + - -2.0e-06 + - - -1.137922 + - -1.238451 + - -0.887729 + - - -1.137922 + - -1.238459 + - 0.88772 + - - -1.138052 + - 1.238351 + - -0.887719 + - - -1.138051 + - 1.238343 + - 0.887731 + - - 1.596058 + - 1.410158 + - 6.0e-06 + - - 1.596206 + - -1.409979 + - -5.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.55323718894847 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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-2.0e-06 + - - -1.137922 + - -1.238451 + - -0.887729 + - - -1.137922 + - -1.238459 + - 0.88772 + - - -1.138052 + - 1.238351 + - -0.887719 + - - -1.138051 + - 1.238343 + - 0.887731 + - - 1.596058 + - 1.410158 + - 6.0e-06 + - - 1.596206 + - -1.409979 + - -5.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index f5a325f935..a134c38943 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -15,13 +15,1021 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.208223086218904 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.879362786 + - 0.1057832682 + - 0.0988535657 + - - -0.5253435033 + - 0.0014318452 + - -0.3961462935 + - - 0.4685792315 + - -1.0793164881 + - 0.1040490265 + - - 1.5797342965 + - -0.0097409648 + - 0.0263301608 + - - 0.4763539334 + - 1.0705570025 + - 0.0733667081 + - - -2.4680806811 + - -0.6320206584 + - -0.2671860844 + - - -1.8971627556 + - 0.0376619735 + - 1.1101133338 + - - -0.5624495452 + - -0.0134682774 + - -1.488084835 + - - 0.580237167 + - -1.9934243221 + - -0.4789671571 + - - 0.2471627159 + - -1.3410652582 + - 1.1417058253 + - - 2.3319435163 + - -0.0010832275 + - 0.8124667075 + - - 2.0822024741 + - -0.0249495522 + - -0.9410634471 + - - 0.256250228 + - 1.3606158385 + - 1.1036839698 + - - 0.5894926344 + - 1.9696622374 + - -0.5302408842 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.830165483024002 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.879362786 + - 0.1057832682 + - 0.0988535657 + - - -0.5253435033 + - 0.0014318452 + - -0.3961462935 + - - 0.4685792315 + - -1.0793164881 + - 0.1040490265 + - - 1.5797342965 + - -0.0097409648 + - 0.0263301608 + - - 0.4763539334 + - 1.0705570025 + - 0.0733667081 + - - -2.4680806811 + - -0.6320206584 + - -0.2671860844 + - - -1.8971627556 + - 0.0376619735 + - 1.1101133338 + - - -0.5624495452 + - -0.0134682774 + - -1.488084835 + - - 0.580237167 + - -1.9934243221 + - -0.4789671571 + - - 0.2471627159 + - -1.3410652582 + - 1.1417058253 + - - 2.3319435163 + - -0.0010832275 + - 0.8124667075 + - - 2.0822024741 + - -0.0249495522 + - -0.9410634471 + - - 0.256250228 + - 1.3606158385 + - 1.1036839698 + - - 0.5894926344 + - 1.9696622374 + - -0.5302408842 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.883423558222983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.879362786 + - 0.1057832682 + - 0.0988535657 + - - -0.5253435033 + - 0.0014318452 + - -0.3961462935 + - - 0.4685792315 + - -1.0793164881 + - 0.1040490265 + - - 1.5797342965 + - -0.0097409648 + - 0.0263301608 + - - 0.4763539334 + - 1.0705570025 + - 0.0733667081 + - - -2.4680806811 + - -0.6320206584 + - -0.2671860844 + - - -1.8971627556 + - 0.0376619735 + - 1.1101133338 + - - -0.5624495452 + - -0.0134682774 + - -1.488084835 + - - 0.580237167 + - -1.9934243221 + - -0.4789671571 + - - 0.2471627159 + - -1.3410652582 + - 1.1417058253 + - - 2.3319435163 + - -0.0010832275 + - 0.8124667075 + - - 2.0822024741 + - -0.0249495522 + - -0.9410634471 + - - 0.256250228 + - 1.3606158385 + - 1.1036839698 + - - 0.5894926344 + - 1.9696622374 + - -0.5302408842 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.098699317930201 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.879362786 + - 0.1057832682 + - 0.0988535657 + - - -0.5253435033 + - 0.0014318452 + - -0.3961462935 + - - 0.4685792315 + - -1.0793164881 + - 0.1040490265 + - - 1.5797342965 + - -0.0097409648 + - 0.0263301608 + - - 0.4763539334 + - 1.0705570025 + - 0.0733667081 + - - -2.4680806811 + - -0.6320206584 + - -0.2671860844 + - - -1.8971627556 + - 0.0376619735 + - 1.1101133338 + - - -0.5624495452 + - -0.0134682774 + - -1.488084835 + - - 0.580237167 + - -1.9934243221 + - -0.4789671571 + - - 0.2471627159 + - -1.3410652582 + - 1.1417058253 + - - 2.3319435163 + - -0.0010832275 + - 0.8124667075 + - - 2.0822024741 + - -0.0249495522 + - -0.9410634471 + - - 0.256250228 + - 1.3606158385 + - 1.1036839698 + - - 0.5894926344 + - 1.9696622374 + - -0.5302408842 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.56049929555156 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.879147 + - 0.104698 + - 0.102036 + - - -0.529503 + - 0.002139 + - -0.39507 + - - 0.468065 + - -1.080837 + - 0.097735 + - - 1.577205 + - -0.010107 + - 0.031813 + - - 0.475515 + - 1.070864 + - 0.069862 + - - -2.461808 + - -0.642039 + - -0.251977 + - - -1.893497 + - 0.051366 + - 1.112715 + - - -0.571225 + - -0.011486 + - -1.486953 + - - 0.583627 + - -1.987877 + - -0.496318 + - - 0.246903 + - -1.358352 + - 1.131487 + - - 2.319945 + - -0.002057 + - 0.827799 + - - 2.093471 + - -0.024038 + - -0.928614 + - - 0.257533 + - 1.374262 + - 1.096841 + - - 0.592472 + - 1.964108 + - -0.542475 + isotopes: + - 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- -1.879147 + - 0.104698 + - 0.102036 + - - -0.529503 + - 0.002139 + - -0.39507 + - - 0.468065 + - -1.080837 + - 0.097735 + - - 1.577205 + - -0.010107 + - 0.031813 + - - 0.475515 + - 1.070864 + - 0.069862 + - - -2.461808 + - -0.642039 + - -0.251977 + - - -1.893497 + - 0.051366 + - 1.112715 + - - -0.571225 + - -0.011486 + - -1.486953 + - - 0.583627 + - -1.987877 + - -0.496318 + - - 0.246903 + - -1.358352 + - 1.131487 + - - 2.319945 + - -0.002057 + - 0.827799 + - - 2.093471 + - -0.024038 + - -0.928614 + - - 0.257533 + - 1.374262 + - 1.096841 + - - 0.592472 + - 1.964108 + - -0.542475 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index 955700ac2d..46e1befe08 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -19,13 +19,741 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.752525630756768 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1391609193 + - -1.4475566302 + - 0.2323100406 + - - -1.3240022295 + - -0.6032122479 + - -0.2323626353 + - - -1.1844430557 + - 0.8442912708 + - 0.2324673754 + - - 0.1391658168 + - 1.4475565756 + - -0.2323088512 + - - 1.3240007201 + - 0.6032084098 + - 0.2323728234 + - - 1.1844416399 + - -0.844287815 + - -0.2324789559 + - - -0.1438875702 + - -1.4987868773 + - 1.3273115591 + - - -0.2369625666 + - -2.4733941244 + - -0.1304206757 + - - -1.3722520469 + - -0.6253459273 + - -1.3272911989 + - - -2.260951627 + - -1.0309611566 + - 0.1316068241 + - - -2.0231436437 + - 1.4426015119 + - -0.1310760684 + - - -1.2270309329 + - 0.8742939006 + - 1.3274057636 + - - 0.2369642214 + - 2.473393229 + - 0.1304251653 + - - 0.1439060216 + - 1.4987892182 + - -1.3273101635 + - - 2.2609566082 + - 1.0309623871 + - -0.1315736417 + - - 1.372230687 + - 0.6253246184 + - 1.3273026957 + - - 2.0231484831 + - -1.4426041556 + - 0.1310396988 + - - 1.2270105317 + - -0.8742700021 + - -1.3274187405 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.47161384683582 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1391609193 + - -1.4475566302 + - 0.2323100406 + - - -1.3240022295 + - -0.6032122479 + - -0.2323626353 + - - -1.1844430557 + - 0.8442912708 + - 0.2324673754 + - - 0.1391658168 + - 1.4475565756 + - -0.2323088512 + - - 1.3240007201 + - 0.6032084098 + - 0.2323728234 + - - 1.1844416399 + - -0.844287815 + - -0.2324789559 + - - -0.1438875702 + - -1.4987868773 + - 1.3273115591 + - - -0.2369625666 + - -2.4733941244 + - -0.1304206757 + - - -1.3722520469 + - -0.6253459273 + - -1.3272911989 + - - -2.260951627 + - -1.0309611566 + - 0.1316068241 + - - -2.0231436437 + - 1.4426015119 + - -0.1310760684 + - - -1.2270309329 + - 0.8742939006 + - 1.3274057636 + - - 0.2369642214 + - 2.473393229 + - 0.1304251653 + - - 0.1439060216 + - 1.4987892182 + - -1.3273101635 + - - 2.2609566082 + - 1.0309623871 + - -0.1315736417 + - - 1.372230687 + - 0.6253246184 + - 1.3273026957 + - - 2.0231484831 + - -1.4426041556 + - 0.1310396988 + - - 1.2270105317 + - -0.8742700021 + - -1.3274187405 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.914197549782035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1391609193 + - -1.4475566302 + - 0.2323100406 + - - -1.3240022295 + - -0.6032122479 + - -0.2323626353 + - - -1.1844430557 + - 0.8442912708 + - 0.2324673754 + - - 0.1391658168 + - 1.4475565756 + - -0.2323088512 + - - 1.3240007201 + - 0.6032084098 + - 0.2323728234 + - - 1.1844416399 + - -0.844287815 + - -0.2324789559 + - - -0.1438875702 + - -1.4987868773 + - 1.3273115591 + - - -0.2369625666 + - -2.4733941244 + - -0.1304206757 + - - -1.3722520469 + - -0.6253459273 + - -1.3272911989 + - - -2.260951627 + - -1.0309611566 + - 0.1316068241 + - - -2.0231436437 + - 1.4426015119 + - -0.1310760684 + - - -1.2270309329 + - 0.8742939006 + - 1.3274057636 + - - 0.2369642214 + - 2.473393229 + - 0.1304251653 + - - 0.1439060216 + - 1.4987892182 + - -1.3273101635 + - - 2.2609566082 + - 1.0309623871 + - -0.1315736417 + - - 1.372230687 + - 0.6253246184 + - 1.3273026957 + - - 2.0231484831 + - -1.4426041556 + - 0.1310396988 + - - 1.2270105317 + - -0.8742700021 + - -1.3274187405 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.076141625956943 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.139581 + - -1.45359 + - 0.228942 + - - -1.328691 + - -0.605922 + - -0.228412 + - - -1.189007 + - 0.847775 + - 0.22874 + - - 0.13958 + - 1.45359 + - -0.228942 + - - 1.32869 + - 0.605922 + - 0.228412 + - - 1.189006 + - -0.847775 + - -0.22874 + - - -0.145659 + - -1.518522 + - 1.332091 + - - -0.238713 + - -2.485499 + - -0.143992 + - - -1.388281 + - -0.63322 + - -1.331535 + - - -2.271802 + - -1.035976 + - 0.144858 + - - -2.033194 + - 1.449443 + - -0.144201 + - - -1.242008 + - 0.885826 + - 1.331884 + - - 0.238711 + - 2.485499 + - 0.143992 + - - 0.145658 + - 1.518522 + - -1.33209 + - - 2.271801 + - 1.035976 + - -0.144858 + - - 1.38828 + - 0.63322 + - 1.331535 + - - 2.033193 + - -1.449443 + - 0.144201 + - - 1.242007 + - -0.885826 + - -1.331884 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.01085859703334 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.140071 + - -1.458956 + - 0.230126 + - - -1.333533 + - -0.608113 + - -0.229562 + - - -1.193395 + - 0.850923 + - 0.229959 + - - 0.14007 + - 1.458957 + - -0.230126 + - - 1.333532 + - 0.608113 + - 0.229563 + - - 1.193394 + - -0.850922 + - -0.229959 + - - -0.146207 + - -1.524812 + - 1.327402 + - - -0.238692 + - -2.485091 + - -0.14238 + - - -1.393925 + - -0.635737 + - -1.326811 + - - -2.271373 + - -1.035806 + - 0.143236 + - - -2.032865 + - 1.449172 + - -0.142636 + - - -1.247147 + - 0.889562 + - 1.327224 + - - 0.238691 + - 2.485091 + - 0.14238 + - - 0.146206 + - 1.524812 + - -1.327402 + - - 2.271372 + - 1.035806 + - -0.143235 + - - 1.393924 + - 0.635737 + - 1.326811 + - - 2.032864 + - -1.449171 + - 0.142636 + - - 1.247146 + - -0.889562 + - -1.327224 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.901311687591473 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1352473365 + - -1.4479699624 + - 0.2322582525 + - - -1.3224053644 + - -0.606808723 + - -0.2323105741 + - - -1.1867623018 + - 0.841111857 + - 0.2324143839 + - - 0.1352522638 + - 1.447969921 + - -0.2322570489 + - - 1.3224038644 + - 0.6068048574 + - 0.2323208029 + - - 1.1867608677 + - -0.8411083885 + - -0.2324260228 + - - -0.1398677049 + - -1.4995581804 + - 1.3272595924 + - - -0.2302694187 + - -2.4739612317 + - -0.130814167 + - - -1.3709108508 + - -0.6292193894 + - -1.3272386002 + - - -2.2580938181 + - -1.0370496415 + - 0.1320013241 + - - -2.0269930419 + - 1.4370882474 + - -0.1314715674 + - - -1.2297167502 + - 0.8712022702 + - 1.3273524258 + - - 0.2302710731 + - 2.4739603308 + - 0.1308187159 + - - 0.1398862236 + - 1.4995606108 + - -1.3272581716 + - - 2.2580988061 + - 1.0370508897 + - -0.1319679875 + - - 1.3708894612 + - 0.629197929 + - 1.3272501546 + - - 2.0269979063 + - -1.4370908938 + - 0.1314349891 + - - 1.2296961553 + - -0.871178311 + - -1.3273654697 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.09873595495627 + value: -28.639018402004755 class: ThermoData xyz_dict: coords: @@ -123,6 +851,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.846725985303475 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.139201 + - -1.449772 + - 0.229802 + - - -1.325229 + - -0.604344 + - -0.229273 + - - -1.185915 + - 0.845534 + - 0.229653 + - - 0.1392 + - 1.449772 + - -0.229802 + - - 1.325228 + - 0.604344 + - 0.229273 + - - 1.185914 + - -0.845534 + - -0.229653 + - - -0.144843 + - -1.510271 + - 1.324119 + - - -0.237505 + - -2.472737 + - -0.141026 + - - -1.38082 + - -0.629758 + - -1.323572 + - - -2.26017 + - -1.030693 + - 0.141877 + - - -2.022731 + - 1.442014 + - -0.141279 + - - -1.23537 + - 0.881068 + - 1.323965 + - - 0.237504 + - 2.472737 + - 0.141026 + - - 0.144842 + - 1.510271 + - -1.324118 + - - 2.260169 + - 1.030694 + - -0.141877 + - - 1.380819 + - 0.629758 + - 1.323572 + - - 2.02273 + - -1.442014 + - 0.141279 + - - 1.23537 + - -0.881068 + - -1.323965 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index cd66e911be..03ab5e1d52 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -18,13 +18,1300 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.171053238361615 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2719149433 + - -8.6211e-06 + - 0.3651858679 + - - -1.1461820962 + - -9.1438e-06 + - -0.0737254463 + - - -0.3881351934 + - 1.2775098826 + - -0.3621341646 + - - 1.0003086079 + - 1.2564469904 + - 0.2880112674 + - - 1.7739410991 + - 2.81789e-05 + - -0.099067696 + - - 1.0003625677 + - -1.2564339548 + - 0.2879745459 + - - -0.3881129061 + - -1.2775298753 + - -0.3620957354 + - - -0.2716640488 + - 1.3508614584 + - -1.4497957124 + - - -0.9895187131 + - 2.1215406602 + - -0.0280437532 + - - 0.8865490241 + - 1.2886356707 + - 1.3762837991 + - - 1.5528725559 + - 2.153450203 + - 0.0035305691 + - - 1.951209728 + - 5.24189e-05 + - -1.1805069615 + - - 2.7543723552 + - 3.28721e-05 + - 0.3812984415 + - - 0.8866616369 + - -1.2886938616 + - 1.3762504841 + - - 1.5529361194 + - -2.1534048032 + - 0.0034106541 + - - -0.2717130324 + - -1.3509347092 + - -1.4497616026 + - - -0.9894785517 + - -2.1215434079 + - -0.0279294884 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.179734217113854 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2719149433 + - -8.6211e-06 + - 0.3651858679 + - - -1.1461820962 + - -9.1438e-06 + - -0.0737254463 + - - -0.3881351934 + - 1.2775098826 + - -0.3621341646 + - - 1.0003086079 + - 1.2564469904 + - 0.2880112674 + - - 1.7739410991 + - 2.81789e-05 + - -0.099067696 + - - 1.0003625677 + - -1.2564339548 + - 0.2879745459 + - - -0.3881129061 + - -1.2775298753 + - -0.3620957354 + - - -0.2716640488 + - 1.3508614584 + - -1.4497957124 + - - -0.9895187131 + - 2.1215406602 + - -0.0280437532 + - - 0.8865490241 + - 1.2886356707 + - 1.3762837991 + - - 1.5528725559 + - 2.153450203 + - 0.0035305691 + - - 1.951209728 + - 5.24189e-05 + - -1.1805069615 + - - 2.7543723552 + - 3.28721e-05 + - 0.3812984415 + - - 0.8866616369 + - -1.2886938616 + - 1.3762504841 + - - 1.5529361194 + - -2.1534048032 + - 0.0034106541 + - - -0.2717130324 + - -1.3509347092 + - -1.4497616026 + - - -0.9894785517 + - -2.1215434079 + - -0.0279294884 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.41374955673251 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2719149433 + - -8.6211e-06 + - 0.3651858679 + - - -1.1461820962 + - -9.1438e-06 + - -0.0737254463 + - - -0.3881351934 + - 1.2775098826 + - -0.3621341646 + - - 1.0003086079 + - 1.2564469904 + - 0.2880112674 + - - 1.7739410991 + - 2.81789e-05 + - -0.099067696 + - - 1.0003625677 + - -1.2564339548 + - 0.2879745459 + - - -0.3881129061 + - -1.2775298753 + - -0.3620957354 + - - -0.2716640488 + - 1.3508614584 + - -1.4497957124 + - - -0.9895187131 + - 2.1215406602 + - -0.0280437532 + - - 0.8865490241 + - 1.2886356707 + - 1.3762837991 + - - 1.5528725559 + - 2.153450203 + - 0.0035305691 + - - 1.951209728 + - 5.24189e-05 + - -1.1805069615 + - - 2.7543723552 + - 3.28721e-05 + - 0.3812984415 + - - 0.8866616369 + - -1.2886938616 + - 1.3762504841 + - - 1.5529361194 + - -2.1534048032 + - 0.0034106541 + - - -0.2717130324 + - -1.3509347092 + - -1.4497616026 + - - -0.9894785517 + - -2.1215434079 + - -0.0279294884 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.863801025103946 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2719149433 + - -8.6211e-06 + - 0.3651858679 + - - -1.1461820962 + - -9.1438e-06 + - -0.0737254463 + - - -0.3881351934 + - 1.2775098826 + - -0.3621341646 + - - 1.0003086079 + - 1.2564469904 + - 0.2880112674 + - - 1.7739410991 + - 2.81789e-05 + - -0.099067696 + - - 1.0003625677 + - -1.2564339548 + - 0.2879745459 + - - -0.3881129061 + - -1.2775298753 + - -0.3620957354 + - - -0.2716640488 + - 1.3508614584 + - -1.4497957124 + - - -0.9895187131 + - 2.1215406602 + - -0.0280437532 + - - 0.8865490241 + - 1.2886356707 + - 1.3762837991 + - - 1.5528725559 + - 2.153450203 + - 0.0035305691 + - - 1.951209728 + - 5.24189e-05 + - -1.1805069615 + - - 2.7543723552 + - 3.28721e-05 + - 0.3812984415 + - - 0.8866616369 + - -1.2886938616 + - 1.3762504841 + - - 1.5529361194 + - -2.1534048032 + - 0.0034106541 + - - -0.2717130324 + - -1.3509347092 + - -1.4497616026 + - - -0.9894785517 + - -2.1215434079 + - -0.0279294884 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.3178515548664 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.309528 + - -3.3e-05 + - 0.293444 + - - -1.16301 + - -1.9e-05 + - -0.083017 + - - -0.390396 + - 1.280988 + - -0.348033 + - - 1.006628 + - 1.260291 + - 0.286219 + - - 1.781545 + - 1.7e-05 + - -0.098309 + - - 1.006659 + - -1.260277 + - 0.286216 + - - -0.390365 + - -1.281006 + - -0.348036 + - - -0.288359 + - 1.371347 + - -1.445021 + - - -0.995903 + - 2.128921 + - 0.000238 + - - 0.904619 + - 1.301684 + - 1.384398 + - - 1.561722 + - 2.163873 + - -0.008679 + - - 1.966441 + - 2.0e-05 + - -1.187649 + - - 2.770195 + - 2.8e-05 + - 0.386198 + - - 0.904651 + - -1.301675 + - 1.384394 + - - 1.561774 + - -2.163845 + - -0.008685 + - - -0.288327 + - -1.37136 + - -1.445024 + - - -0.995852 + - -2.128954 + - 0.000232 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.063972299786926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.284125 + - -3.3e-05 + - 0.33879 + - - -1.152791 + - -1.9e-05 + - -0.076923 + - - -0.389768 + - 1.277635 + - -0.356396 + - - 1.002151 + - 1.257774 + - 0.285463 + - - 1.776572 + - 1.7e-05 + - -0.095686 + - - 1.002182 + - -1.25776 + - 0.28546 + - - -0.389737 + - -1.277653 + - -0.3564 + - - -0.279748 + - 1.357805 + - -1.444327 + - - -0.986901 + - 2.122754 + - -0.016442 + - - 0.894497 + - 1.299105 + - 1.373897 + - - 1.55316 + - 2.152863 + - -0.008821 + - - 1.962116 + - 2.0e-05 + - -1.175551 + - - 2.753711 + - 2.8e-05 + - 0.391532 + - - 0.894528 + - -1.299096 + - 1.373894 + - 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- -2.298754 + - -3.3e-05 + - 0.346058 + - - -1.16485 + - -1.9e-05 + - -0.074097 + - - -0.394968 + - 1.283609 + - -0.358845 + - - 1.005962 + - 1.265445 + - 0.28639 + - - 1.785162 + - 1.7e-05 + - -0.094874 + - - 1.005993 + - -1.265431 + - 0.286386 + - - -0.394937 + - -1.283627 + - -0.358848 + - - -0.283265 + - 1.366693 + - -1.449789 + - - -0.994673 + - 2.131798 + - -0.020262 + - - 0.89829 + - 1.309637 + - 1.37807 + - - 1.558467 + - 2.163879 + - -0.008298 + - - 1.975848 + - 2.1e-05 + - -1.177173 + - - 2.765231 + - 2.8e-05 + - 0.394466 + - - 0.898322 + - -1.309628 + - 1.378066 + - - 1.55852 + - -2.16385 + - -0.008304 + - - -0.283232 + - -1.366706 + - -1.449793 + - - -0.994622 + - -2.131831 + - -0.020267 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.38475877509674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.30344 + - -3.3e-05 + - 0.327617 + - - -1.164441 + - -1.9e-05 + - -0.081448 + - - -0.394964 + - 1.284989 + - -0.35644 + - - 1.007505 + - 1.266024 + - 0.284896 + - - 1.786715 + - 1.7e-05 + - -0.094375 + - - 1.007535 + - -1.26601 + - 0.284893 + - - -0.394933 + - -1.285007 + - -0.356444 + - - -0.288506 + - 1.377448 + - -1.445921 + - - -0.996514 + - 2.126404 + - -0.008523 + - - 0.902141 + - 1.312404 + - 1.375347 + - - 1.559628 + - 2.162284 + - -0.012543 + - - 1.98099 + - 2.0e-05 + - -1.174742 + - - 2.76386 + - 2.8e-05 + - 0.398226 + - - 0.902171 + - -1.312395 + - 1.375344 + - - 1.55968 + - -2.162256 + - -0.012547 + - - -0.288471 + - -1.37746 + - -1.445925 + - - -0.996462 + - -2.126438 + - -0.00853 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.13867774899009 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2713601435 + - -9.2236e-06 + - 0.365347024 + - - -1.1462871561 + - -9.0399e-06 + - -0.0737262035 + - - -0.388061981 + - 1.2775301338 + - -0.3624214215 + - - 1.0001561921 + - 1.256558709 + - 0.2879686309 + - - 1.773797401 + - 2.74637e-05 + - -0.0989287726 + - - 1.0002090969 + - -1.2565459512 + - 0.2879332168 + - - -0.388039193 + - -1.2775490529 + - -0.3623845866 + - - -0.2717590445 + - 1.3519925022 + - -1.4500190342 + - - -0.9902095456 + - 2.1207039115 + - -0.0273864394 + - - 0.8860908421 + - 1.2886658214 + - 1.3762481452 + - - 1.5531551594 + - 2.1534190052 + - 0.0037658493 + - - 1.9513867594 + - 5.08034e-05 + - -1.1803418303 + - - 2.7541283853 + - 3.21969e-05 + - 0.3817107075 + - - 0.886199927 + - -1.2887219913 + - 1.376215976 + - - 1.5532172226 + - -2.1533750498 + - 0.0036499899 + - - -0.2718048395 + - -1.3520605542 + - -1.4499864904 + - - -0.9901698776 + - -2.1207064311 + - -0.0272782466 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.52520360742618 + value: -53.594618869336855 class: ThermoData xyz_dict: coords: @@ -117,6 +1404,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.358482423969306 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.284125 + - -3.3e-05 + - 0.33879 + - - -1.152791 + - -1.9e-05 + - -0.076923 + - - -0.389768 + - 1.277635 + - -0.356396 + - - 1.002151 + - 1.257774 + - 0.285463 + - - 1.776572 + - 1.7e-05 + - -0.095686 + - - 1.002182 + - -1.25776 + - 0.28546 + - - -0.389737 + - -1.277653 + - -0.3564 + - - -0.279748 + - 1.357805 + - -1.444327 + - - -0.986901 + - 2.122754 + - -0.016442 + - - 0.894497 + - 1.299105 + - 1.373897 + - - 1.55316 + - 2.152863 + - -0.008821 + - - 1.962116 + - 2.0e-05 + - -1.175551 + - - 2.753711 + - 2.8e-05 + - 0.391532 + - - 0.894528 + - -1.299096 + - 1.373894 + - - 1.553212 + - -2.152835 + - -0.008826 + - - -0.279715 + - -1.357818 + - -1.44433 + - - -0.98685 + - -2.122787 + - -0.016448 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index 5ea56ff003..ed1de45f0c 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -12,13 +12,910 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.28339069154382 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0060379196 + - -1.2119604518 + - -1.0584e-06 + - - -1.1718328072 + - -0.2854427956 + - 1.7667e-06 + - - -0.7388055864 + - 0.9817820124 + - -4.279e-07 + - - 0.7290505117 + - 0.9891226986 + - -4.694e-07 + - - 1.174712455 + - -0.2737241745 + - 1.9953e-06 + - - 0.0093683896 + - -1.8690422617 + - -0.8763867882 + - - 0.0093679662 + - -1.8690587182 + - 0.8763718236 + - - -2.2003111635 + - -0.6148177953 + - 3.5325e-06 + - - -1.3593256359 + - 1.866672966 + - -1.1227e-06 + - - 1.339766844 + - 1.8806379615 + - -1.758e-06 + - - 2.2061586439 + - -0.593055887 + - 3.4752e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.327326841438136 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0060379196 + - -1.2119604518 + - -1.0584e-06 + - - -1.1718328072 + - -0.2854427956 + - 1.7667e-06 + - - -0.7388055864 + - 0.9817820124 + - -4.279e-07 + - - 0.7290505117 + - 0.9891226986 + - -4.694e-07 + - - 1.174712455 + - -0.2737241745 + - 1.9953e-06 + - - 0.0093683896 + - -1.8690422617 + - -0.8763867882 + - - 0.0093679662 + - -1.8690587182 + - 0.8763718236 + - - -2.2003111635 + - -0.6148177953 + - 3.5325e-06 + - - -1.3593256359 + - 1.866672966 + - -1.1227e-06 + - - 1.339766844 + - 1.8806379615 + - -1.758e-06 + - - 2.2061586439 + - -0.593055887 + - 3.4752e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.62662615178249 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0060379196 + - -1.2119604518 + - -1.0584e-06 + - - -1.1718328072 + - -0.2854427956 + - 1.7667e-06 + - - -0.7388055864 + - 0.9817820124 + - -4.279e-07 + - - 0.7290505117 + - 0.9891226986 + - -4.694e-07 + - - 1.174712455 + - -0.2737241745 + - 1.9953e-06 + - - 0.0093683896 + - -1.8690422617 + - -0.8763867882 + - - 0.0093679662 + - -1.8690587182 + - 0.8763718236 + - - -2.2003111635 + - -0.6148177953 + - 3.5325e-06 + - - -1.3593256359 + - 1.866672966 + - -1.1227e-06 + - - 1.339766844 + - 1.8806379615 + - -1.758e-06 + - - 2.2061586439 + - -0.593055887 + - 3.4752e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.69723122260596 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0060379196 + - -1.2119604518 + - -1.0584e-06 + - - -1.1718328072 + - -0.2854427956 + - 1.7667e-06 + - - -0.7388055864 + - 0.9817820124 + - -4.279e-07 + - - 0.7290505117 + - 0.9891226986 + - -4.694e-07 + - - 1.174712455 + - -0.2737241745 + - 1.9953e-06 + - - 0.0093683896 + - -1.8690422617 + - -0.8763867882 + - - 0.0093679662 + - -1.8690587182 + - 0.8763718236 + - - -2.2003111635 + - -0.6148177953 + - 3.5325e-06 + - - -1.3593256359 + - 1.866672966 + - -1.1227e-06 + - - 1.339766844 + - 1.8806379615 + - -1.758e-06 + - - 2.2061586439 + - -0.593055887 + - 3.4752e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.88986058384438 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.006036 + - -1.212879 + - -3.0e-06 + - - -1.175299 + - -0.288423 + - -1.0e-06 + - - -0.739233 + - 0.98713 + - 1.0e-06 + - - 0.729076 + - 0.994532 + - 1.0e-06 + - - 1.178019 + - -0.276556 + - -1.0e-06 + - - 0.009384 + - -1.878701 + - -0.882282 + - - 0.009384 + - -1.878704 + - 0.882274 + - - -2.213416 + - -0.621535 + - -1.0e-06 + - - -1.364829 + - 1.880881 + - 2.0e-06 + - - 1.345625 + - 1.894552 + - 2.0e-06 + - - 2.219442 + - -0.599183 + - -1.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.240209810553424 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.006028 + - -1.210533 + - -3.0e-06 + - - -1.17099 + - -0.285657 + - -2.0e-06 + - - -0.737131 + - 0.980996 + - 1.0e-06 + - - 0.727047 + - 0.988372 + - 1.0e-06 + - - 1.173651 + - -0.27384 + - -2.0e-06 + - - 0.009347 + - -1.867869 + - -0.876701 + - - 0.009347 + - -1.867871 + - 0.876694 + - - -2.199144 + - -0.616284 + - -2.0e-06 + - - -1.356303 + - 1.867147 + - 2.0e-06 + - - 1.337248 + - 1.880724 + - 2.0e-06 + - - 2.205089 + - -0.594073 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.386630871869706 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.006036 + - -1.212396 + - -3.0e-06 + - - -1.175081 + - -0.28634 + - 1.0e-06 + - - -0.737599 + - 0.98415 + - 0.0 + - - 0.727482 + - 0.991538 + - 0.0 + - - 1.177755 + - -0.274475 + - 1.0e-06 + - - 0.009367 + - -1.872526 + - -0.875782 + - - 0.009367 + - -1.872533 + - 0.87577 + - - -2.202557 + - -0.617532 + - 1.0e-06 + - - -1.35465 + - 1.871477 + - 1.0e-06 + - - 1.335552 + - 1.885044 + - 0.0 + - - 2.208517 + - -0.595294 + - 2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.474671376093468 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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- -2.206382 + - -0.621 + - -2.0e-06 + - - -1.353677 + - 1.878741 + - 2.0e-06 + - - 1.334508 + - 1.892298 + - 2.0e-06 + - - 2.212378 + - -0.598719 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.980999298543733 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.006045 + - -1.214179 + - -3.0e-06 + - - -1.178157 + - -0.285167 + - -1.0e-06 + - - -0.739336 + - 0.986773 + - 1.0e-06 + - - 0.729194 + - 0.994179 + - 1.0e-06 + - - 1.180818 + - -0.273272 + - -1.0e-06 + - - 0.009399 + - -1.879269 + - -0.875936 + - - 0.009399 + - -1.879271 + - 0.875929 + - - -2.206382 + - -0.621 + - -2.0e-06 + - - -1.353677 + - 1.878741 + - 2.0e-06 + - - 1.334508 + - 1.892298 + - 2.0e-06 + - - 2.212378 + - -0.598719 + - 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H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.45807393811472 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0056528232 + - -1.2119186348 + - -1.0369e-06 + - - -1.1719372186 + - -0.2849973804 + - 1.7118e-06 + - - -0.7385384914 + - 0.9818650063 + - -4.361e-07 + - - 0.7294110953 + - 0.9887378738 + - -4.717e-07 + - - 1.174640615 + - -0.2740260804 + - 1.9289e-06 + - - 0.0087627381 + - -1.8687114047 + - -0.8765629562 + - - 0.0087623363 + - -1.8687272824 + - 0.8765484916 + - - -2.2004896209 + - -0.6141260448 + - 3.5003e-06 + - - -1.3585204139 + - 1.8671260126 + - -1.018e-06 + - - 1.3401531629 + - 1.8802287992 + - -1.6422e-06 + - - 2.2059588564 + - -0.5937547874 + - 3.449e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.527903266983245 + value: 34.50707649237225 class: ThermoData xyz_dict: coords: @@ -81,6 +978,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.851800992629805 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.006028 + - -1.210533 + - -3.0e-06 + - - -1.17099 + - -0.285657 + - -2.0e-06 + - - -0.737131 + - 0.980996 + - 1.0e-06 + - - 0.727047 + - 0.988372 + - 1.0e-06 + - - 1.173651 + - -0.27384 + - -2.0e-06 + - - 0.009347 + - -1.867869 + - -0.876701 + - - 0.009347 + - -1.867871 + - 0.876694 + - - -2.199144 + - -0.616284 + - -2.0e-06 + - - -1.356303 + - 1.867147 + - 2.0e-06 + - - 1.337248 + - 1.880724 + - 2.0e-06 + - - 2.205089 + - -0.594073 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 1d5eb87c9d..4077e6da79 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -18,13 +18,508 @@ adjacency_list: | 16 H u0 p0 c0 {1,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.289269477000968 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.609183135 + - -1.503e-05 + - 0.7532339507 + - - -0.8748406108 + - 0.0004782277 + - -0.5147200125 + - - 0.0839844344 + - 1.1890192734 + - -0.5369072157 + - - 1.2390506906 + - 0.7732292198 + - 0.3905205134 + - - 1.2376974003 + - -0.7743407786 + - 0.390998126 + - - 0.0834946771 + - -1.1884191275 + - -0.538093366 + - - -2.2062984652 + - 0.8153209484 + - 0.8216960229 + - - -2.2064452289 + - -0.8153088332 + - 0.8209751548 + - - -1.5363172054 + - 0.0010672391 + - -1.3900750859 + - - 0.4427059137 + - 1.3336819568 + - -1.5590236891 + - - -0.3987004882 + - 2.1178326128 + - -0.2261417229 + - - 1.0680631533 + - 1.1495098827 + - 1.3979996489 + - - 2.1895772233 + - 1.1843104031 + - 0.0497683315 + - - 2.1881111585 + - -1.1874776733 + - 0.0524345274 + - - 1.0638629829 + - -1.149582802 + - 1.3983781933 + - - 0.4431141455 + - -1.3314242494 + - -1.5601401045 + - - -0.3997107931 + - -2.117625165 + - -0.2292972028 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.800477702181768 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.609183135 + - -1.503e-05 + - 0.7532339507 + - - -0.8748406108 + - 0.0004782277 + - -0.5147200125 + - - 0.0839844344 + - 1.1890192734 + - -0.5369072157 + - - 1.2390506906 + - 0.7732292198 + - 0.3905205134 + - - 1.2376974003 + - -0.7743407786 + - 0.390998126 + - - 0.0834946771 + - -1.1884191275 + - -0.538093366 + - - -2.2062984652 + - 0.8153209484 + - 0.8216960229 + - - -2.2064452289 + - -0.8153088332 + - 0.8209751548 + - - -1.5363172054 + - 0.0010672391 + - -1.3900750859 + - - 0.4427059137 + - 1.3336819568 + - -1.5590236891 + - - -0.3987004882 + - 2.1178326128 + - -0.2261417229 + - - 1.0680631533 + - 1.1495098827 + - 1.3979996489 + - - 2.1895772233 + - 1.1843104031 + - 0.0497683315 + - - 2.1881111585 + - -1.1874776733 + - 0.0524345274 + - - 1.0638629829 + - -1.149582802 + - 1.3983781933 + - - 0.4431141455 + - -1.3314242494 + - -1.5601401045 + - - -0.3997107931 + - -2.117625165 + - -0.2292972028 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.43269677018975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.609183135 + - -1.503e-05 + - 0.7532339507 + - - -0.8748406108 + - 0.0004782277 + - -0.5147200125 + - - 0.0839844344 + - 1.1890192734 + - -0.5369072157 + - - 1.2390506906 + - 0.7732292198 + - 0.3905205134 + - - 1.2376974003 + - -0.7743407786 + - 0.390998126 + - - 0.0834946771 + - -1.1884191275 + - -0.538093366 + - - -2.2062984652 + - 0.8153209484 + - 0.8216960229 + - - -2.2064452289 + - -0.8153088332 + - 0.8209751548 + - - -1.5363172054 + - 0.0010672391 + - -1.3900750859 + - - 0.4427059137 + - 1.3336819568 + - -1.5590236891 + - - -0.3987004882 + - 2.1178326128 + - -0.2261417229 + - - 1.0680631533 + - 1.1495098827 + - 1.3979996489 + - - 2.1895772233 + - 1.1843104031 + - 0.0497683315 + - - 2.1881111585 + - -1.1874776733 + - 0.0524345274 + - - 1.0638629829 + - -1.149582802 + - 1.3983781933 + - - 0.4431141455 + - -1.3314242494 + - -1.5601401045 + - - -0.3997107931 + - -2.117625165 + - -0.2292972028 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.970349869768906 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.629154 + - 0.000363 + - 0.755466 + - - -0.881907 + - 0.000501 + - -0.512248 + - - 0.082905 + - 1.196839 + - -0.530958 + - - 1.252447 + - 0.777808 + - 0.390703 + - - 1.251934 + - -0.778899 + - 0.390152 + - - 0.08205 + - -1.196513 + - -0.531725 + - - -2.233226 + - 0.815466 + - 0.805541 + - - -2.23381 + - -0.814338 + - 0.805019 + - - -1.535284 + - 0.001017 + - -1.398397 + - - 0.435663 + - 1.350192 + - -1.556274 + - - -0.397843 + - 2.126775 + - -0.213062 + - - 1.087972 + - 1.152021 + - 1.402088 + - - 2.202313 + - 1.191252 + - 0.043237 + - - 2.2015 + - -1.192717 + - 0.042315 + - - 1.087302 + - -1.153724 + - 1.401286 + - - 0.434662 + - -1.349489 + - -1.557148 + - - -0.399356 + - -2.126299 + - -0.214388 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.767539628345173 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.6035455732 + - -1.18442e-05 + - 0.7562420294 + - - -0.8754119072 + - 0.0004877813 + - -0.515218353 + - - 0.0837426556 + - 1.1886858731 + - -0.5389331895 + - - 1.2367184085 + - 0.773224835 + - 0.3911398664 + - - 1.2353441168 + - -0.7743583999 + - 0.3916164754 + - - 0.0832355104 + - -1.1880801829 + - -0.5401290823 + - - -2.2012742184 + - 0.8150796837 + - 0.8227649644 + - - -2.2014575708 + - -0.8150352672 + - 0.8220138364 + - - -1.5390146432 + - 0.0010855739 + - -1.3893948494 + - - 0.4440260284 + - 1.3317901289 + - -1.5607825561 + - - -0.3986356363 + - 2.1182650335 + - -0.2298939586 + - - 1.0621132916 + - 1.1488282497 + - 1.398214999 + - - 2.1880948488 + - 1.1846846205 + - 0.0531189214 + - - 2.1865957306 + - -1.1879003914 + - 0.0558027624 + - - 1.0578598795 + - -1.1489073727 + - 1.3985813721 + - - 0.4444183829 + - -1.3295237365 + - -1.5619047592 + - - -0.3996797853 + - -2.1180430526 + - -0.2330692396 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.134380341442608 + value: -14.193473439375643 class: ThermoData xyz_dict: coords: @@ -117,6 +612,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.88907085212384 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.624567 + - 0.00035 + - 0.747214 + - - -0.876116 + - 0.000498 + - -0.508 + - - 0.083864 + - 1.189004 + - -0.530112 + - - 1.244587 + - 0.773163 + - 0.388834 + - - 1.244046 + - -0.77425 + - 0.388321 + - - 0.083026 + - -1.18867 + - -0.530893 + - - -2.219935 + - 0.8156 + - 0.80907 + - - -2.220511 + - -0.81452 + - 0.808534 + - - -1.528725 + - 0.001018 + - -1.391123 + - - 0.437025 + - 1.336525 + - -1.553864 + - - -0.395642 + - 2.118267 + - -0.215653 + - - 1.078907 + - 1.147584 + - 1.398129 + - - 2.192991 + - 1.185523 + - 0.043179 + - - 2.192158 + - -1.187043 + - 0.042385 + - - 1.078112 + - -1.149225 + - 1.397369 + - - 0.436079 + - -1.33577 + - -1.554743 + - - -0.397135 + - -2.1178 + - -0.21704 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index 943495f166..a264a1f4a6 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -16,13 +16,191 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.041441448876505 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1428829358 + - 0.6096578893 + - -0.0599394274 + - - -0.2603995722 + - 1.2653258686 + - -0.0809706542 + - - -1.2562539989 + - 0.1321339476 + - 0.2114452196 + - - -0.5350537047 + - -1.1273758866 + - -0.2647468588 + - - 0.9031839637 + - -0.8892755265 + - 0.1940524706 + - - 1.7896825717 + - 1.0472250624 + - 0.7018382214 + - - 1.6452725158 + - 0.759577279 + - -1.0176399355 + - - -0.4608183247 + - 1.6946907835 + - -1.0650385858 + - - -0.3471564165 + - 2.080510275 + - 0.6387235631 + - - -2.2237610462 + - 0.2862615638 + - -0.2693501178 + - - -1.4385270211 + - 0.058681708 + - 1.2880106822 + - - -0.9660702473 + - -2.0482606704 + - 0.1323491012 + - - -0.5747451777 + - -1.1899796851 + - -1.357392715 + - - 1.6291267835 + - -1.5258566786 + - -0.3142761343 + - - 0.98083862 + - -1.105647392 + - 1.2637314214 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.409584876576172 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8820197737 + - -0.9485926583 + - 0.0579161449 + - - -0.6593957067 + - -1.1103570506 + - 0.0852304432 + - - -1.2285474451 + - 0.2845463065 + - -0.2183270826 + - - -0.1391732097 + - 1.2376223035 + - 0.2708854264 + - - 1.142526607 + - 0.547818178 + - -0.1963285024 + - - 1.3467927126 + - -1.5726267401 + - -0.7053763911 + - - 1.3114205939 + - -1.2508712548 + - 1.0142067382 + - - -0.9855629252 + - -1.4379698434 + - 1.0739099315 + - - -1.0102676721 + - -1.8585406033 + - -0.6254566026 + - - -2.1981596848 + - 0.4565005543 + - 0.2497546039 + - - -1.3593825389 + - 0.4118508614 + - -1.2967980431 + - - -0.246772474 + - 2.2525877184 + - -0.1134280121 + - - -0.1573357218 + - 1.2920347175 + - 1.3640405365 + - - 2.0375845527 + - 0.9115485659 + - 0.3090081994 + - - 1.2771030431 + - 0.7292635501 + - -1.2661195381 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.890747323290118 + value: -17.675735879329544 class: ThermoData xyz_dict: coords: @@ -105,6 +283,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.106587423153702 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1428829358 + - 0.6096578893 + - -0.0599394274 + - - -0.2603995722 + - 1.2653258686 + - -0.0809706542 + - - -1.2562539989 + - 0.1321339476 + - 0.2114452196 + - - -0.5350537047 + - -1.1273758866 + - -0.2647468588 + - - 0.9031839637 + - -0.8892755265 + - 0.1940524706 + - - 1.7896825717 + - 1.0472250624 + - 0.7018382214 + - - 1.6452725158 + - 0.759577279 + - -1.0176399355 + - - -0.4608183247 + - 1.6946907835 + - -1.0650385858 + - - -0.3471564165 + - 2.080510275 + - 0.6387235631 + - - -2.2237610462 + - 0.2862615638 + - -0.2693501178 + - - -1.4385270211 + - 0.058681708 + - 1.2880106822 + - - -0.9660702473 + - -2.0482606704 + - 0.1323491012 + - - -0.5747451777 + - -1.1899796851 + - -1.357392715 + - - 1.6291267835 + - -1.5258566786 + - -0.3142761343 + - - 0.98083862 + - -1.105647392 + - 1.2637314214 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index 8777001f70..435dc017d4 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -17,13 +17,1235 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? 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C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.559566369852273 + value: -11.919961443984011 class: ThermoData xyz_dict: coords: @@ -111,6 +1333,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.249275806354662 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.128971 + - -0.000832 + - -0.027974 + - - -0.352078 + - -0.000308 + - -0.37954 + - - 0.434592 + - 1.195375 + - 0.154008 + - - 1.902351 + - 0.776203 + - -0.016349 + - - 1.902699 + - -0.776069 + - -0.016898 + - - 0.435126 + - -1.196019 + - 0.153154 + - - -2.019824 + - -0.001296 + - 1.308529 + - - -0.309356 + - 9.2e-05 + - -1.473156 + - - 0.184948 + - 2.125046 + - 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C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.926546032360935 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.91334e-05 + - -1.2173591412 + - -0.1456044853 + - - -1.2263194897 + - -0.319449367 + - 0.1105200479 + - - -0.6630560217 + - 1.0699167779 + - -0.0496425874 + - - 0.6631263168 + - 1.0698855148 + - -0.0496224804 + - - 1.2262987013 + - -0.3195258966 + - 0.1105129177 + - - -4.50785e-05 + - -1.5312111085 + - -1.1909461234 + - - -7.10679e-05 + - -2.1187912923 + - 0.4661147276 + - - -1.6241100208 + - -0.4518446633 + - 1.1225092987 + - - -2.0473580783 + - -0.5282858435 + - -0.5774742565 + - - -1.2830384078 + - 1.9548883328 + - -0.1110951198 + - - 1.2831489555 + - 1.9548276279 + - -0.1110622698 + - - 2.0472978236 + - -0.5284167944 + - -0.5775119624 + - - 1.624113634 + - -0.451973586 + - 1.1224852306 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.736673062797522 + value: 9.834012053973767 class: ThermoData xyz_dict: coords: @@ -93,6 +1041,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.102503602949394 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.1e-05 + - -1.218758 + - -0.139321 + - - -1.227432 + - -0.317679 + - 0.103787 + - - -0.662639 + - 1.069922 + - -0.04327 + - - 0.662707 + - 1.069879 + - -0.043275 + - - 1.227411 + - -0.317759 + - 0.103776 + - - -5.6e-05 + - -1.552602 + - -1.178475 + - - -6.7e-05 + - -2.109574 + - 0.488159 + - - -1.640435 + - -0.453331 + - 1.109463 + - - -2.039954 + - -0.522045 + - -0.596468 + - - -1.283061 + - 1.955324 + - -0.098568 + - - 1.283186 + - 1.95524 + - -0.098579 + - - 2.039914 + - -0.522177 + - -0.596485 + - - 1.640414 + - -0.453437 + - 1.109449 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index 6e8d3dbec4..514804818f 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -8,13 +8,585 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 124.72089636498322 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8296465428 + - 0.1683157762 + - 0.0 + - - -0.7675977936 + - 0.3400542363 + - 0.0 + - - -0.2699870409 + - -0.8286138306 + - 0.0 + - - 1.3654187607 + - 0.3924572597 + - 0.9170275705 + - - 1.3654187607 + - 0.3924572597 + - -0.9170275705 + - - -1.4832065533 + - 1.13654727 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 126.80427194736167 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8296465428 + - 0.1683157762 + - 0.0 + - - -0.7675977936 + - 0.3400542363 + - 0.0 + - - -0.2699870409 + - -0.8286138306 + - 0.0 + - - 1.3654187607 + - 0.3924572597 + - 0.9170275705 + - - 1.3654187607 + - 0.3924572597 + - -0.9170275705 + - - -1.4832065533 + - 1.13654727 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 125.48464260955922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8296465428 + - 0.1683157762 + - 0.0 + - - -0.7675977936 + - 0.3400542363 + - 0.0 + - - -0.2699870409 + - -0.8286138306 + - 0.0 + - - 1.3654187607 + - 0.3924572597 + - 0.9170275705 + - - 1.3654187607 + - 0.3924572597 + - -0.9170275705 + - - -1.4832065533 + - 1.13654727 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 125.44543263231103 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8296465428 + - 0.1683157762 + - 0.0 + - - -0.7675977936 + - 0.3400542363 + - 0.0 + - - -0.2699870409 + - -0.8286138306 + - 0.0 + - - 1.3654187607 + - 0.3924572597 + - 0.9170275705 + - - 1.3654187607 + - 0.3924572597 + - -0.9170275705 + - - -1.4832065533 + - 1.13654727 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 132.9686899212112 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.820521 + - 0.169744 + - 0.0 + - - -0.759057 + - 0.346671 + - 0.0 + - - -0.272705 + - -0.839046 + - 0.0 + - - 1.37414 + - 0.392284 + - 0.92351 + - - 1.37414 + - 0.392284 + - -0.92351 + - - -1.497347 + - 1.139283 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 132.97318189217532 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.826598 + - 0.170616 + - 0.0 + - - -0.761838 + - 0.343148 + - 0.0 + - - -0.272289 + - -0.828888 + - 0.0 + - - 1.366505 + - 0.391416 + - 0.917323 + - - 1.366505 + - 0.391416 + - -0.917323 + - - -1.485788 + - 1.133509 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 133.00622522367595 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.830419 + - 0.167973 + - 0.0 + - - -0.769388 + - 0.342158 + - 0.0 + - - -0.270711 + - -0.828053 + - 0.0 + - - 1.369024 + - 0.39164 + - 0.916942 + - - 1.369024 + - 0.39164 + - -0.916942 + - - -1.488674 + - 1.13586 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 117.98032564528498 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.828952 + - 0.189337 + - -0.0 + - - -0.737644 + - 0.378329 + - -0.0 + - - -0.281467 + - -0.840553 + - 0.0 + - - 1.364824 + - 0.381687 + - 0.90922 + - - 1.364824 + - 0.381687 + - -0.90922 + - - -1.499796 + - 1.11073 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 119.98129608151277 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.831145 + - 0.169341 + - 0.0 + - - -0.77138 + - 0.342102 + - 0.0 + - - -0.27295 + - -0.832487 + - 0.0 + - - 1.371549 + - 0.392304 + - 0.918307 + - - 1.371549 + - 0.392304 + - -0.918307 + - - -1.49022 + - 1.137655 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 123.01996806553257 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.825802 + - 0.169452 + - -0.0 + - - -0.769614 + - 0.340505 + - -0.0 + - - -0.274162 + - -0.837578 + - 0.0 + - - 1.370884 + - 0.394796 + - 0.917128 + - - 1.370884 + - 0.394796 + - -0.917128 + - - -1.4841 + - 1.139246 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 120.98153642116415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.825802 + - 0.169452 + - -0.0 + - - -0.769614 + - 0.340505 + - -0.0 + - - -0.274162 + - -0.837578 + - 0.0 + - - 1.370884 + - 0.394796 + - 0.917128 + - - 1.370884 + - 0.394796 + - -0.917128 + - - -1.4841 + - 1.139246 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 120.72015615713177 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.831164 + - 0.169343 + - 0.0 + - - -0.771386 + - 0.342087 + - 0.0 + - - -0.272941 + - -0.832491 + - -0.0 + - - 1.371526 + - 0.392306 + - 0.918322 + - - 1.371526 + - 0.392306 + - -0.918322 + - - -1.490196 + - 1.137667 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 129.04467270620404 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8293530119 + - 0.1681599011 + - 0.0 + - - -0.7668426536 + - 0.3405508882 + - 0.0 + - - -0.2705735748 + - -0.8287940445 + - 0.0 + - - 1.3655351625 + - 0.3918422239 + - 0.9169660472 + - - 1.3655351625 + - 0.3918422239 + - -0.9169660472 + - - -1.4826892761 + - 1.1368125897 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 124.34394396146989 + value: 126.38980855566675 class: ThermoData xyz_dict: coords: @@ -52,6 +624,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 130.25738591243612 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.826598 + - 0.170616 + - 0.0 + - - -0.761838 + - 0.343148 + - 0.0 + - - -0.272289 + - -0.828888 + - 0.0 + - - 1.366505 + - 0.391416 + - 0.917323 + - - 1.366505 + - 0.391416 + - -0.917323 + - - -1.485788 + - 1.133509 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index b62fe3e12f..55315ebf9b 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -8,13 +8,541 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 116.3578007171885 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4171719428 + - 0.0128627341 + - 0.6535765581 + - - -0.4171719428 + - 0.0128627341 + - -0.6535765581 + - - 0.8722055105 + - -0.1366405563 + - 0.0 + - - -0.9802950103 + - 0.0689285977 + - 1.5674523497 + - - -0.9802950103 + - 0.0689285977 + - -1.5674523497 + - - 1.7334164362 + - 0.5276310777 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 117.86904030153892 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4171719428 + - 0.0128627341 + - 0.6535765581 + - - -0.4171719428 + - 0.0128627341 + - -0.6535765581 + - - 0.8722055105 + - -0.1366405563 + - 0.0 + - - -0.9802950103 + - 0.0689285977 + - 1.5674523497 + - - -0.9802950103 + - 0.0689285977 + - -1.5674523497 + - - 1.7334164362 + - 0.5276310777 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 116.4398429554489 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4171719428 + - 0.0128627341 + - 0.6535765581 + - - -0.4171719428 + - 0.0128627341 + - -0.6535765581 + - - 0.8722055105 + - -0.1366405563 + - 0.0 + - - -0.9802950103 + - 0.0689285977 + - 1.5674523497 + - - -0.9802950103 + - 0.0689285977 + - -1.5674523497 + - - 1.7334164362 + - 0.5276310777 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 116.5725833174459 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4171719428 + - 0.0128627341 + - 0.6535765581 + - - -0.4171719428 + - 0.0128627341 + - -0.6535765581 + - - 0.8722055105 + - -0.1366405563 + - 0.0 + - - -0.9802950103 + - 0.0689285977 + - 1.5674523497 + - - -0.9802950103 + - 0.0689285977 + - -1.5674523497 + - - 1.7334164362 + - 0.5276310777 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 124.08747074595148 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.419767 + - 0.011437 + - 0.657056 + - - -0.419767 + - 0.011437 + - -0.657056 + - - 0.875586 + - -0.143925 + - 0.0 + - - -0.984104 + - 0.070492 + - 1.58404 + - - -0.984104 + - 0.070492 + - -1.58404 + - - 1.742843 + - 0.534639 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 124.15048138692832 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.417471 + - 0.01128 + - 0.652412 + - - -0.417471 + - 0.01128 + - -0.652412 + - - 0.872989 + - -0.140546 + - 0.0 + - - -0.979024 + - 0.071056 + - 1.568104 + - - -0.979024 + - 0.071056 + - -1.568104 + - - 1.73069 + - 0.530446 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 122.67863425517962 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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value: 113.93332518144236 + value: 115.97851420084493 class: ThermoData xyz_dict: coords: @@ -52,6 +580,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 119.26161475638693 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.417471 + - 0.01128 + - 0.652412 + - - -0.417471 + - 0.01128 + - -0.652412 + - - 0.872989 + - -0.140546 + - 0.0 + - - -0.979024 + - 0.071056 + - 1.568104 + - - -0.979024 + - 0.071056 + - -1.568104 + - - 1.73069 + - 0.530446 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index 944a61436c..3e06d822e5 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -10,13 +10,780 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.302463994686404 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8283072177 + - -0.2559218077 + - 0.0 + - - -0.1925340479 + - 0.8452002736 + - 0.0 + - - -0.6358119105 + - -0.5893307691 + - 0.0 + - - 1.3869857034 + - -0.4283988471 + - 0.9090861531 + - - 1.3869857034 + - -0.4283988471 + - -0.9090861531 + - - -0.3223410976 + - 1.4152999292 + - 0.9090878793 + - - -0.3223410976 + - 1.4152999292 + - -0.9090878793 + - - -1.0645283008 + - -0.9867443867 + - 0.9091148118 + - - -1.0645283008 + - -0.9867443867 + - -0.9091148118 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.38746960489095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8283072177 + - -0.2559218077 + - 0.0 + - - -0.1925340479 + - 0.8452002736 + - 0.0 + - - -0.6358119105 + - -0.5893307691 + - 0.0 + - - 1.3869857034 + - -0.4283988471 + - 0.9090861531 + - - 1.3869857034 + - -0.4283988471 + - -0.9090861531 + - - -0.3223410976 + - 1.4152999292 + - 0.9090878793 + - - -0.3223410976 + - 1.4152999292 + - -0.9090878793 + - - -1.0645283008 + - -0.9867443867 + - 0.9091148118 + - - -1.0645283008 + - -0.9867443867 + - -0.9091148118 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.777842229536674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8283072177 + - -0.2559218077 + - 0.0 + - - -0.1925340479 + - 0.8452002736 + - 0.0 + - - -0.6358119105 + - -0.5893307691 + - 0.0 + - - 1.3869857034 + - -0.4283988471 + - 0.9090861531 + - - 1.3869857034 + - -0.4283988471 + - -0.9090861531 + - - -0.3223410976 + - 1.4152999292 + - 0.9090878793 + - - -0.3223410976 + - 1.4152999292 + - -0.9090878793 + - - -1.0645283008 + - -0.9867443867 + - 0.9091148118 + - - -1.0645283008 + - -0.9867443867 + - -0.9091148118 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.932248711195996 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8283072177 + - -0.2559218077 + - 0.0 + - - -0.1925340479 + - 0.8452002736 + - 0.0 + - - -0.6358119105 + - -0.5893307691 + - 0.0 + - - 1.3869857034 + - -0.4283988471 + - 0.9090861531 + - - 1.3869857034 + - -0.4283988471 + - -0.9090861531 + - - -0.3223410976 + - 1.4152999292 + - 0.9090878793 + - - -0.3223410976 + - 1.4152999292 + - -0.9090878793 + - - -1.0645283008 + - -0.9867443867 + - 0.9091148118 + - - -1.0645283008 + - -0.9867443867 + - -0.9091148118 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? 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- 0.82741 + - -0.255608 + - 0.0 + - - -0.192291 + - 0.844361 + - 0.0 + - - -0.635044 + - -0.58871 + - 0.0 + - - 1.38716 + - -0.428508 + - 0.909148 + - - 1.38716 + - -0.428508 + - -0.909148 + - - -0.322398 + - 1.415584 + - 0.909161 + - - -0.322398 + - 1.415584 + - -0.909161 + - - -1.064702 + - -0.986967 + - 0.909147 + - - -1.064702 + - -0.986967 + - -0.909147 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index 67d7178a98..ea0c33a64f 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -11,13 +11,781 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.42903338306037 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2325326757 + - 0.2383035839 + - 0.0 + - - -1.1462899277 + - -0.1355113882 + - 0.0 + - - 0.2215255404 + - -0.5874486937 + - 0.0 + - - 1.2505875178 + - 0.2292332406 + - 0.7462457879 + - - 1.2505875178 + - 0.2292332406 + - -0.7462457879 + - - 0.3347617544 + - -1.6622060485 + - 0.0 + - - 2.021378101 + - -0.3230300809 + - 1.2632279236 + - - 0.8958736643 + - 1.11355308 + - 1.2546005582 + - - 0.8958736643 + - 1.11355308 + - -1.2546005582 + - - 2.021378101 + - -0.3230300809 + - -1.2632279236 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.32745284259769 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2325326757 + - 0.2383035839 + - 0.0 + - - -1.1462899277 + - -0.1355113882 + - 0.0 + - - 0.2215255404 + - -0.5874486937 + - 0.0 + - - 1.2505875178 + - 0.2292332406 + - 0.7462457879 + - - 1.2505875178 + - 0.2292332406 + - -0.7462457879 + - - 0.3347617544 + - -1.6622060485 + - 0.0 + - - 2.021378101 + - -0.3230300809 + - 1.2632279236 + - - 0.8958736643 + - 1.11355308 + - 1.2546005582 + - - 0.8958736643 + - 1.11355308 + - -1.2546005582 + - - 2.021378101 + - -0.3230300809 + - -1.2632279236 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.04726625276276 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2325326757 + - 0.2383035839 + - 0.0 + - - -1.1462899277 + - -0.1355113882 + - 0.0 + - - 0.2215255404 + - -0.5874486937 + - 0.0 + - - 1.2505875178 + - 0.2292332406 + - 0.7462457879 + - - 1.2505875178 + - 0.2292332406 + - -0.7462457879 + - - 0.3347617544 + - -1.6622060485 + - 0.0 + - - 2.021378101 + - -0.3230300809 + - 1.2632279236 + - - 0.8958736643 + - 1.11355308 + - 1.2546005582 + - - 0.8958736643 + - 1.11355308 + - -1.2546005582 + - - 2.021378101 + - -0.3230300809 + - -1.2632279236 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.085381060997186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.260626 + - 0.218034 + - 0.0 + - - -1.160891 + - -0.140436 + - 0.0 + - - 0.215369 + - -0.576957 + - 0.0 + - - 1.255271 + - 0.231451 + - 0.746676 + - - 1.255271 + - 0.231451 + - -0.746676 + - - 0.329361 + - -1.664321 + - 0.0 + - - 2.026713 + - -0.333901 + - 1.273292 + - - 0.912982 + - 1.130616 + - 1.263087 + - - 0.912982 + - 1.130616 + - -1.263087 + - - 2.026713 + - -0.333901 + - -1.273292 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.48480049345189 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.237761 + - 0.225316 + - 0.0 + - - -1.148467 + - -0.137941 + - 0.0 + - - 0.217572 + - -0.581023 + - 0.0 + - - 1.251387 + - 0.230209 + - 0.745091 + - - 1.251387 + - 0.230209 + - -0.745091 + - - 0.331587 + - -1.656423 + - 0.0 + - - 2.018545 + - -0.32709 + - 1.263627 + - - 0.905179 + - 1.118239 + - 1.2543 + - - 0.905179 + - 1.118239 + - -1.2543 + - - 2.018545 + - -0.32709 + - -1.263627 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.21574880625541 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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- -2.258532 + - 0.21438 + - 0.0 + - - -1.157174 + - -0.140358 + - -0.0 + - - 0.210268 + - -0.578173 + - -0.0 + - - 1.256851 + - 0.232229 + - 0.748471 + - - 1.256851 + - 0.232229 + - -0.748471 + - - 0.32929 + - -1.65602 + - -0.0 + - - 2.020893 + - -0.330195 + - 1.271979 + - - 0.916901 + - 1.124377 + - 1.259991 + - - 0.916901 + - 1.124377 + - -1.259991 + - - 2.020894 + - -0.330195 + - -1.271979 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.339089841723464 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2330813871 + - 0.237850171 + - 0.0 + - - -1.1464128506 + - -0.134744918 + - 0.0 + - - 0.221375945 + - -0.58698108 + - 0.0 + - - 1.2509280777 + - 0.2289830267 + - 0.7462294367 + - - 1.2509280777 + - 0.2289830267 + - -0.7462294367 + - - 0.3338844867 + - -1.6618635164 + - 0.0 + - - 2.0215513721 + - -0.3237055215 + - 1.2630423016 + - - 0.8968335411 + - 1.1134429955 + - 1.2547957413 + - - 0.8968335411 + - 1.1134429955 + - -1.2547957413 + - - 2.0215513721 + - -0.3237055215 + - -1.2630423016 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 41.860282430193784 + value: 45.320425422577316 class: ThermoData xyz_dict: coords: @@ -75,6 +843,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.99872032350952 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.237761 + - 0.225316 + - 0.0 + - - -1.148467 + - -0.137941 + - 0.0 + - - 0.217572 + - -0.581023 + - 0.0 + - - 1.251387 + - 0.230209 + - 0.745091 + - - 1.251387 + - 0.230209 + - -0.745091 + - - 0.331587 + - -1.656423 + - 0.0 + - - 2.018545 + - -0.32709 + - 1.263627 + - - 0.905179 + - 1.118239 + - 1.2543 + - - 0.905179 + - 1.118239 + - -1.2543 + - - 2.018545 + - -0.32709 + - -1.263627 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index f53c7cd3cc..a661be782d 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -8,13 +8,601 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.3031602141886 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8609825738 + - -1.88e-07 + - 0.0 + - - -0.4993370112 + - 6.186e-07 + - -0.6427291078 + - - -0.4993370112 + - 6.186e-07 + - 0.6427291078 + - - 1.4541080796 + - 0.9116933011 + - 0.0 + - - 1.4541058414 + - -0.9116952523 + - 0.0 + - - -1.0410348135 + - -2.8447e-06 + - -1.5702050332 + - - -1.0410348135 + - -2.8447e-06 + - 1.5702050332 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.29168245486119 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8609825738 + - -1.88e-07 + - 0.0 + - - -0.4993370112 + - 6.186e-07 + - -0.6427291078 + - - -0.4993370112 + - 6.186e-07 + - 0.6427291078 + - - 1.4541080796 + - 0.9116933011 + - 0.0 + - - 1.4541058414 + - -0.9116952523 + - 0.0 + - - -1.0410348135 + - -2.8447e-06 + - -1.5702050332 + - - -1.0410348135 + - -2.8447e-06 + - 1.5702050332 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.89551034067448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8609825738 + - -1.88e-07 + - 0.0 + - - -0.4993370112 + - 6.186e-07 + - -0.6427291078 + - - -0.4993370112 + - 6.186e-07 + - 0.6427291078 + - - 1.4541080796 + - 0.9116933011 + - 0.0 + - - 1.4541058414 + - -0.9116952523 + - 0.0 + - - -1.0410348135 + - -2.8447e-06 + - -1.5702050332 + - - -1.0410348135 + - -2.8447e-06 + - 1.5702050332 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.88054761128733 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8609825738 + - -1.88e-07 + - 0.0 + - - -0.4993370112 + - 6.186e-07 + - -0.6427291078 + - - -0.4993370112 + - 6.186e-07 + - 0.6427291078 + - - 1.4541080796 + - 0.9116933011 + - 0.0 + - - 1.4541058414 + - -0.9116952523 + - 0.0 + - - -1.0410348135 + - -2.8447e-06 + - -1.5702050332 + - - -1.0410348135 + - -2.8447e-06 + - 1.5702050332 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 75.54328113394624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.857721 + - -1.0e-06 + - 0.0 + - - -0.501727 + - -1.0e-06 + - -0.647428 + - - -0.501727 + - -1.0e-06 + - 0.647428 + - - 1.464021 + - 0.919122 + - 0.0 + - - 1.464021 + - -0.919124 + - 0.0 + - - -1.046929 + - -1.0e-06 + - -1.586516 + - - -1.046929 + - -1.0e-06 + - 1.586516 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 75.64576292534468 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.860182 + - -1.0e-06 + - 0.0 + - - -0.499109 + - -1.0e-06 + - -0.642064 + - - -0.499109 + - -1.0e-06 + - 0.642064 + - - 1.454624 + - 0.91227 + - 0.0 + - - 1.454624 + - -0.912272 + - 0.0 + - - -1.041379 + - -1.0e-06 + - -1.570113 + - - -1.041379 + - -1.0e-06 + - 1.570113 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.37955672051467 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.86041 + - -1.0e-06 + - 0.0 + - - -0.500164 + - -1.0e-06 + - -0.643388 + - - -0.500164 + - -1.0e-06 + - 0.643388 + - - 1.45621 + - 0.911465 + - 0.0 + - - 1.45621 + - -0.911467 + - 0.0 + - - -1.042024 + - -1.0e-06 + - -1.571772 + - - -1.042024 + - -1.0e-06 + - 1.571772 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.42890869468571 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.875754 + - -1.0e-06 + - 0.0 + - - -0.505753 + - -1.0e-06 + - -0.64082 + - - -0.505753 + - -1.0e-06 + - 0.64082 + - - 1.45371 + - 0.906372 + - 0.0 + - - 1.45371 + - -0.906373 + - -0.0 + - - -1.041607 + - -1.0e-06 + - -1.553523 + - - -1.041607 + - -1.0e-06 + - 1.553523 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.69468233914269 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.862023 + - -1.0e-06 + - -0.0 + - - -0.502566 + - -1.0e-06 + - -0.645007 + - - -0.502566 + - -1.0e-06 + - 0.645007 + - - 1.459221 + - 0.912918 + - 0.0 + - - 1.459222 + - -0.91292 + - -0.0 + - - -1.04344 + - -1.0e-06 + - -1.575498 + - - -1.04344 + - -1.0e-06 + - 1.575498 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 67.4226662166246 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.858091 + - -1.0e-06 + - -0.0 + - - -0.503163 + - -1.0e-06 + - -0.645287 + - - -0.503163 + - -1.0e-06 + - 0.645287 + - - 1.459848 + - 0.911889 + - -0.0 + - - 1.459848 + - -0.91189 + - 0.0 + - - -1.041503 + - -1.0e-06 + - -1.576549 + - - -1.041503 + - -1.0e-06 + - 1.576549 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.99757838094934 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.858091 + - -1.0e-06 + - -0.0 + - - -0.503163 + - -1.0e-06 + - -0.645287 + - - -0.503163 + - -1.0e-06 + - 0.645287 + - - 1.459848 + - 0.911889 + - -0.0 + - - 1.459848 + - -0.91189 + - 0.0 + - - -1.041503 + - -1.0e-06 + - -1.576549 + - - -1.041503 + - -1.0e-06 + - 1.576549 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.4116295749818 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8608997604 + - -1.914e-07 + - 0.0 + - - -0.4993043309 + - 6.373e-07 + - -0.6427004073 + - - -0.4993043309 + - 6.373e-07 + - 0.6427004073 + - - 1.4541296868 + - 0.9116546689 + - 0.0 + - - 1.4541274106 + - -0.9116566624 + - 0.0 + - - -1.0410041206 + - -2.9078e-06 + - -1.5701401793 + - - -1.0410041206 + - -2.9078e-06 + - 1.5701401793 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 66.62187053162826 + value: 68.2278742035393 class: ThermoData xyz_dict: coords: @@ -57,6 +645,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.98869982522866 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.860182 + - -1.0e-06 + - 0.0 + - - -0.499109 + - -1.0e-06 + - -0.642064 + - - -0.499109 + - -1.0e-06 + - 0.642064 + - - 1.454624 + - 0.91227 + - 0.0 + - - 1.454624 + - -0.912272 + - 0.0 + - - -1.041379 + - -1.0e-06 + - -1.570113 + - - -1.041379 + - -1.0e-06 + - 1.570113 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index 7ffb057ac7..6d12e3520c 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -6,13 +6,520 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 118.00681214730398 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6600636417 + - 0.0 + - 0.3203985317 + - - 0.0 + - 0.0 + - -0.9270541691 + - - -0.6600636417 + - 2.27e-08 + - 0.3203985317 + - - 1.5928110351 + - 0.0 + - 0.8587709284 + - - -1.5928110351 + - -7.44e-08 + - 0.8587709284 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 119.58809095218851 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6600636417 + - 0.0 + - 0.3203985317 + - - 0.0 + - 0.0 + - -0.9270541691 + - - -0.6600636417 + - 2.27e-08 + - 0.3203985317 + - - 1.5928110351 + - 0.0 + - 0.8587709284 + - - -1.5928110351 + - -7.44e-08 + - 0.8587709284 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 118.3279705054108 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6600636417 + - 0.0 + - 0.3203985317 + - - 0.0 + - 0.0 + - -0.9270541691 + - - -0.6600636417 + - 2.27e-08 + - 0.3203985317 + - - 1.5928110351 + - 0.0 + - 0.8587709284 + - - -1.5928110351 + - -7.44e-08 + - 0.8587709284 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 118.24425226963717 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6600636417 + - 0.0 + - 0.3203985317 + - - 0.0 + - 0.0 + - -0.9270541691 + - - -0.6600636417 + - 2.27e-08 + - 0.3203985317 + - - 1.5928110351 + - 0.0 + - 0.8587709284 + - - -1.5928110351 + - -7.44e-08 + - 0.8587709284 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 126.81156591204655 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.663056 + - 0.0 + - 0.320583 + - - 0.0 + - 0.0 + - -0.931246 + - - -0.663056 + - 0.0 + - 0.320583 + - - 1.609062 + - 0.0 + - 0.860682 + - - -1.609062 + - 0.0 + - 0.860682 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 126.887544553329 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659121 + - 0.0 + - 0.320495 + - - 0.0 + - 0.0 + - -0.925533 + - - -0.659121 + - 0.0 + - 0.320495 + - - 1.59379 + - 0.0 + - 0.857913 + - - -1.59379 + - 0.0 + - 0.857913 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 127.75980645252406 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.660041 + - 0.0 + - 0.321227 + - - 0.0 + - 0.0 + - -0.928729 + - - -0.660041 + - 0.0 + - 0.321227 + - - 1.594774 + - 0.0 + - 0.85878 + - - -1.594774 + - 0.0 + - 0.85878 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 110.74518336606177 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.658578 + - -0.0 + - 0.319402 + - - 0.0 + - 0.0 + - -0.962425 + - - -0.658578 + - -0.0 + - 0.319402 + - - 1.558066 + - 0.0 + - 0.877452 + - - -1.558066 + - -0.0 + - 0.877452 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 112.62755718077734 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.661359 + - 0.0 + - 0.322154 + - - 0.0 + - 0.0 + - -0.937644 + - - -0.661359 + - -0.0 + - 0.322154 + - - 1.596069 + - 0.0 + - 0.862311 + - - -1.596069 + - -0.0 + - 0.862311 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 116.22061907968617 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.661082 + - 0.0 + - 0.319309 + - - 0.0 + - 0.0 + - -0.942415 + - - -0.661082 + - -0.0 + - 0.319309 + - - 1.590488 + - 0.0 + - 0.867541 + - - -1.590488 + - -0.0 + - 0.867541 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 114.23902380081725 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.661082 + - -0.0 + - 0.319309 + - - 0.0 + - 0.0 + - -0.942415 + - - -0.661082 + - -0.0 + - 0.319309 + - - 1.590488 + - 0.0 + - 0.867541 + - - -1.590488 + - -0.0 + - 0.867541 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 113.2413289764536 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.661357 + - -0.0 + - 0.322164 + - - -0.0 + - 0.0 + - -0.93764 + - - -0.661357 + - -0.0 + - 0.322164 + - - 1.596071 + - 0.0 + - 0.862299 + - - -1.596071 + - -0.0 + - 0.862299 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 119.30174505198433 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6599299834 + - 0.0 + - 0.3205712289 + - - 0.0 + - 0.0 + - -0.9277454063 + - - -0.6599299834 + - 1.71e-08 + - 0.3205712289 + - - 1.5922205213 + - 0.0 + - 0.8598084528 + - - -1.5922205213 + - -5.92e-08 + - 0.8598084528 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 113.63841822773719 + value: 116.12662524814911 class: ThermoData xyz_dict: coords: @@ -45,6 +552,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 122.90166406859761 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659121 + - 0.0 + - 0.320495 + - - 0.0 + - 0.0 + - -0.925533 + - - -0.659121 + - 0.0 + - 0.320495 + - - 1.59379 + - 0.0 + - 0.857913 + - - -1.59379 + - 0.0 + - 0.857913 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 23b1d695b7..20e60a9492 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -5,13 +5,390 @@ adjacency_list: | 2 N u1 p1 c0 {1,D} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.19037001102834 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6543840186 + - -0.0546400275 + - 0.0 + - - -0.4926506083 + - 0.1526472891 + - -0.0 + - - -1.1321338724 + - -0.6860508313 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.888683325978356 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6543840186 + - -0.0546400275 + - 0.0 + - - -0.4926506083 + - 0.1526472891 + - -0.0 + - - -1.1321338724 + - -0.6860508313 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.41493788729674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6543840186 + - -0.0546400275 + - 0.0 + - - -0.4926506083 + - 0.1526472891 + - -0.0 + - - -1.1321338724 + - -0.6860508313 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.47762753228111 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6543840186 + - -0.0546400275 + - 0.0 + - - -0.4926506083 + - 0.1526472891 + - -0.0 + - - -1.1321338724 + - -0.6860508313 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.39938304555226 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659651 + - -0.052906 + - 0.0 + - - -0.493373 + - 0.152058 + - 0.0 + - - -1.136679 + - -0.687195 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.50318902013704 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.654602 + - -0.053468 + - 0.0 + - - -0.492461 + - 0.149837 + - 0.0 + - - -1.132542 + - -0.684413 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.089779109756186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659353 + - -0.050779 + - 0.0 + - - -0.490119 + - 0.150078 + - 0.0 + - - -1.139634 + - -0.687343 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.31131096872916 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.676857 + - -0.063016 + - 0.0 + - - -0.524255 + - 0.157051 + - 0.0 + - - -1.123002 + - -0.682079 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.770806826210304 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.661297 + - -0.052276 + - 0.0 + - - -0.492932 + - 0.152498 + - 0.0 + - - -1.138765 + - -0.688266 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.50563826347378 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.662212 + - -0.052991 + - 0.0 + - - -0.494544 + - 0.153286 + - 0.0 + - - -1.138068 + - -0.688339 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.089173381171086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.662212 + - -0.052991 + - 0.0 + - - -0.494544 + - 0.153286 + - 0.0 + - - -1.138068 + - -0.688339 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.83370748456278 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.661292 + - -0.052282 + - 0.0 + - - -0.49293 + - 0.152516 + - 0.0 + - - -1.138762 + - -0.688277 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.1700175752006 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6544250474 + - -0.0547114044 + - -0.0 + - - -0.4925987751 + - 0.1527381801 + - -0.0 + - - -1.1327839066 + - -0.6861874293 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.41658088691316 + value: 57.29714371264562 class: ThermoData xyz_dict: coords: @@ -34,6 +411,35 @@ calculated_data: - N - N - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.42945386921028 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.654602 + - -0.053468 + - 0.0 + - - -0.492461 + - 0.149837 + - 0.0 + - - -1.132542 + - -0.684413 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 860da997dd..a64501e063 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -4,13 +4,390 @@ adjacency_list: | 2 N u0 p1 c0 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 247.31748814301804 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.366e-06 + - 0.6474876662 + - - -0.0 + - -1.71117e-05 + - -0.4368902749 + - - 0.0 + - 6.12203e-05 + - -1.4741817388 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 247.04388927105992 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.366e-06 + - 0.6474876662 + - - -0.0 + - -1.71117e-05 + - -0.4368902749 + - - 0.0 + - 6.12203e-05 + - -1.4741817388 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 247.64840876089232 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.366e-06 + - 0.6474876662 + - - -0.0 + - -1.71117e-05 + - -0.4368902749 + - - 0.0 + - 6.12203e-05 + - -1.4741817388 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 247.59072686601135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.366e-06 + - 0.6474876662 + - - -0.0 + - -1.71117e-05 + - -0.4368902749 + - - 0.0 + - 6.12203e-05 + - -1.4741817388 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 245.24918953097577 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -9.0e-06 + - 0.654432 + - - 0.0 + - 1.8e-05 + - -0.437466 + - - 0.0 + - 4.3e-05 + - -1.48055 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 245.500227732906 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.645508 + - - 0.0 + - 0.0 + - -0.43719 + - - 0.0 + - 0.0 + - -1.471903 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 250.19791725333275 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.648793 + - - 0.0 + - 0.0 + - -0.437186 + - - 0.0 + - 0.0 + - -1.475191 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 250.4911918820194 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -9.0e-06 + - 0.637919 + - - 0.0 + - 1.8e-05 + - -0.437851 + - - -0.0 + - 4.3e-05 + - -1.463653 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 248.2438805806757 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.652419 + - - 0.0 + - 0.0 + - -0.438163 + - - 0.0 + - 0.0 + - -1.477841 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 249.71006727097833 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -9.0e-06 + - 0.652764 + - - 0.0 + - 1.9e-05 + - -0.439499 + - - 0.0 + - 4.3e-05 + - -1.47685 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 250.77741223350318 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -9.0e-06 + - 0.652764 + - - 0.0 + - 1.9e-05 + - -0.439499 + - - 0.0 + - 4.3e-05 + - -1.47685 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 248.25282473899156 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -9.0e-06 + - 0.652419 + - - -0.0 + - 1.8e-05 + - -0.438163 + - - 0.0 + - 4.3e-05 + - -1.477841 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 246.04015611713533 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 8.3689e-06 + - 0.6475002525 + - - 0.0 + - -1.71166e-05 + - -0.4368836816 + - - -0.0 + - 6.12336e-05 + - -1.4743159965 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 244.8067724001363 + value: 246.68904803723612 class: ThermoData xyz_dict: coords: @@ -33,6 +410,35 @@ calculated_data: - N - N - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 246.82750647116936 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.645508 + - - 0.0 + - 0.0 + - -0.43719 + - - 0.0 + - 0.0 + - -1.471903 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dibromine.yml b/input/reference_sets/main/Dibromine.yml index 416e3fec92..7d706ec432 100644 --- a/input/reference_sets/main/Dibromine.yml +++ b/input/reference_sets/main/Dibromine.yml @@ -3,13 +3,229 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 Br u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.669975222364177 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.14847 + - - 0.0 + - 0.0 + - -1.14847 + isotopes: + - 79 + - 79 + symbols: + - Br + - Br + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.737656096055251 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.140888 + - - 0.0 + - 0.0 + - -1.140888 + isotopes: + - 79 + - 79 + symbols: + - Br + - Br + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.864371512583345 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.157829 + - - 0.0 + - 0.0 + - -1.157829 + isotopes: + - 79 + - 79 + symbols: + - Br + - Br + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.242114170708946 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.135131 + - - 0.0 + - 0.0 + - -1.135131 + isotopes: + - 79 + - 79 + symbols: + - Br + - Br + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.857003410312337 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.171566 + - - 0.0 + - 0.0 + - -1.171566 + isotopes: + - 79 + - 79 + symbols: + - Br + - Br + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.491989210464531 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.158491 + - - 0.0 + - 0.0 + - -1.158491 + isotopes: + - 79 + - 79 + symbols: + - Br + - Br + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.245354925885255 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.158491 + - - 0.0 + - 0.0 + - -1.158491 + isotopes: + - 79 + - 79 + symbols: + - Br + - Br + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.83698482085145 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.171563 + - - 0.0 + - 0.0 + - -1.171563 + isotopes: + - 79 + - 79 + symbols: + - Br + - Br + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.25405240654966 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.1411707727 + - - 0.0 + - 0.0 + - -1.1411707727 + isotopes: + - 79 + - 79 + symbols: + - Br + - Br LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.681895460341994 + value: 7.187026184667507 class: ThermoData xyz_dict: coords: @@ -27,6 +243,30 @@ calculated_data: symbols: - Br - Br + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.473232189191605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.140888 + - - 0.0 + - 0.0 + - -1.140888 + isotopes: + - 79 + - 79 + symbols: + - Br + - Br charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 @@ -62,7 +302,7 @@ reference_data: uncertainty: 0.3 uncertainty_type: +|- units: kJ/mol - value: 190.2 + value: 190.20000000000013 class: ReferenceDataEntry xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromophosgene.yml b/input/reference_sets/main/Dibromophosgene.yml index 5836285902..e33351ba08 100644 --- a/input/reference_sets/main/Dibromophosgene.yml +++ b/input/reference_sets/main/Dibromophosgene.yml @@ -5,13 +5,285 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.901976367246746 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.771814 + - - -1.594485 + - 0.0 + - -0.289712 + - - 1.594485 + - 0.0 + - -0.289712 + - - 0.0 + - 0.0 + - 1.942706 + isotopes: + - 12 + - 79 + - 79 + - 16 + symbols: + - C + - Br + - Br + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.90761995208786 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.771662 + - - -1.597157 + - 0.0 + - -0.287757 + - - 1.597157 + - 0.0 + - -0.287757 + - - 0.0 + - 0.0 + - 1.938948 + isotopes: + - 12 + - 79 + - 79 + - 16 + symbols: + - C + - Br + - Br + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.422899232658768 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.779182 + - - -1.611102 + - 0.0 + - -0.29604 + - - 1.611102 + - 0.0 + - -0.29604 + - - 0.0 + - 0.0 + - 1.947993 + isotopes: + - 12 + - 79 + - 79 + - 16 + symbols: + - C + - Br + - Br + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.26432399884166 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.774431 + - - -1.58031 + - 0.0 + - -0.295857 + - - 1.58031 + - 0.0 + - -0.295857 + - - 0.0 + - 0.0 + - 1.952381 + isotopes: + - 12 + - 79 + - 79 + - 16 + symbols: + - C + - Br + - Br + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.02904391833024 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.781547 + - - -1.619658 + - 0.0 + - -0.298347 + - - 1.619658 + - -0.0 + - -0.298347 + - - -0.0 + - 0.0 + - 1.950243 + isotopes: + - 12 + - 79 + - 79 + - 16 + symbols: + - C + - Br + - Br + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.102474562351706 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.778369 + - - -1.611268 + - -0.0 + - -0.296505 + - - 1.611268 + - -0.0 + - -0.296505 + - - 0.0 + - -0.0 + - 1.949737 + isotopes: + - 12 + - 79 + - 79 + - 16 + symbols: + - C + - Br + - Br + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.462524615155004 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.778369 + - - -1.611268 + - 0.0 + - -0.296505 + - - 1.611268 + - 0.0 + - -0.296505 + - - -0.0 + - 0.0 + - 1.949737 + isotopes: + - 12 + - 79 + - 79 + - 16 + symbols: + - C + - Br + - Br + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.345325298034073 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7714373451 + - - -1.5924895028 + - 0.0 + - -0.2878873157 + - - 1.5924895028 + - -0.0 + - -0.2878873157 + - - 0.0 + - 0.0 + - 1.9404396789 + isotopes: + - 12 + - 79 + - 79 + - 16 + symbols: + - C + - Br + - Br + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.277676298615564 + value: -27.058978383831878 class: ThermoData xyz_dict: coords: @@ -39,6 +311,40 @@ calculated_data: - Br - Br - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.922018877377486 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.771662 + - - -1.597157 + - 0.0 + - -0.287757 + - - 1.597157 + - 0.0 + - -0.287757 + - - 0.0 + - 0.0 + - 1.938948 + isotopes: + - 12 + - 79 + - 79 + - 16 + symbols: + - C + - Br + - Br + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index f20d8f663c..03123753dc 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -3,13 +3,181 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 Cl u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.0025335258268591905 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9941836232 + - - 0.0 + - 0.0 + - -0.9941836232 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.1305534856935172 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9941836232 + - - 0.0 + - 0.0 + - -0.9941836232 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.2602805433930088 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9941836232 + - - 0.0 + - 0.0 + - -0.9941836232 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.09583452431516075 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9941836232 + - - 0.0 + - 0.0 + - -0.9941836232 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.23762115749830404 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.013532 + - - 0.0 + - 0.0 + - -1.013532 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.13012800825824117 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.018391 + - - 0.0 + - 0.0 + - -1.018391 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.37369510583772764 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9954748386 + - - 0.0 + - 0.0 + - -0.9954748386 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.7496140200477118 + value: -0.24706245542077263 class: ThermoData xyz_dict: coords: @@ -27,6 +195,30 @@ calculated_data: symbols: - Cl - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.17317103692834623 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.994603 + - - 0.0 + - 0.0 + - -0.994603 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index 45dc6fcbd3..bc18347254 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -5,13 +5,455 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {2,S} {3,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.966202752548604 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2375525358 + - 0.0001556778 + - 5.0536e-06 + - - 0.5976206489 + - 6.44662e-05 + - 5.2063e-06 + - - -0.5976540379 + - -6.323e-06 + - 5.4654e-06 + - - -2.2375859595 + - -9.77178e-05 + - 5.8488e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.6453913044744 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2375525358 + - 0.0001556778 + - 5.0536e-06 + - - 0.5976206489 + - 6.44662e-05 + - 5.2063e-06 + - - -0.5976540379 + - -6.323e-06 + - 5.4654e-06 + - - -2.2375859595 + - -9.77178e-05 + - 5.8488e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.65397483192453 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2375525358 + - 0.0001556778 + - 5.0536e-06 + - - 0.5976206489 + - 6.44662e-05 + - 5.2063e-06 + - - -0.5976540379 + - -6.323e-06 + - 5.4654e-06 + - - -2.2375859595 + - -9.77178e-05 + - 5.8488e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.49988020266416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2375525358 + - 0.0001556778 + - 5.0536e-06 + - - 0.5976206489 + - 6.44662e-05 + - 5.2063e-06 + - - -0.5976540379 + - -6.323e-06 + - 5.4654e-06 + - - -2.2375859595 + - -9.77178e-05 + - 5.8488e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.04568316079268 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.248022 + - 0.000157 + - 5.0e-06 + - - 0.603058 + - 6.3e-05 + - 5.0e-06 + - - -0.603092 + - -5.0e-06 + - 5.0e-06 + - - -2.248055 + - -9.9e-05 + - 6.0e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.293260329992066 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.231742 + - 0.000156 + - 5.0e-06 + - - 0.597763 + - 6.3e-05 + - 5.0e-06 + - - -0.597797 + - -5.0e-06 + - 6.0e-06 + - - -2.231776 + - -9.8e-05 + - 6.0e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.06458071036882 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.235544 + - 0.000156 + - 5.0e-06 + - - 0.599789 + - 6.3e-05 + - 5.0e-06 + - - -0.599822 + - -5.0e-06 + - 6.0e-06 + - - -2.235577 + - -9.8e-05 + - 6.0e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.246643318443525 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.232653 + - 0.000156 + - 5.0e-06 + - - 0.590368 + - 6.3e-05 + - 5.0e-06 + - - -0.590402 + - -4.0e-06 + - 6.0e-06 + - - -2.232686 + - -9.8e-05 + - 6.0e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.12410048374502 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.245427 + - 0.000156 + - 5.0e-06 + - - 0.600479 + - 6.3e-05 + - 5.0e-06 + - - -0.600512 + - -5.0e-06 + - 6.0e-06 + - - -2.24546 + - -9.8e-05 + - 6.0e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.409372525476854 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.240117 + - 0.000156 + - 5.0e-06 + - - 0.601128 + - 6.3e-05 + - 5.0e-06 + - - -0.601161 + - -5.0e-06 + - 6.0e-06 + - - -2.24015 + - -9.8e-05 + - 6.0e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.41405860800318 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.240117 + - 0.000156 + - 5.0e-06 + - - 0.601128 + - 6.3e-05 + - 5.0e-06 + - - -0.601161 + - -5.0e-06 + - 6.0e-06 + - - -2.24015 + - -9.8e-05 + - 6.0e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.51913562092696 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.245427 + - 0.000157 + - 5.0e-06 + - - 0.600479 + - 6.3e-05 + - 5.0e-06 + - - -0.600512 + - -5.0e-06 + - 6.0e-06 + - - -2.24546 + - -9.9e-05 + - 6.0e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.26450929305501 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2379548704 + - 0.0001556784 + - 5.0856e-06 + - - 0.5976744902 + - 6.45088e-05 + - 5.167e-06 + - - -0.5977078696 + - -6.3367e-06 + - 5.4446e-06 + - - -2.2379883037 + - -9.77473e-05 + - 5.877e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.63116814281691 + value: 58.38621988239494 class: ThermoData xyz_dict: coords: @@ -39,6 +481,40 @@ calculated_data: - C - C - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.96634349108143 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.231742 + - 0.000156 + - 5.0e-06 + - - 0.597763 + - 6.3e-05 + - 5.0e-06 + - - -0.597797 + - -5.0e-06 + - 6.0e-06 + - - -2.231776 + - -9.8e-05 + - 6.0e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index beb13a831b..f44a6c52f2 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -6,13 +6,520 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.919780154949404 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7667745606 + - - -1.4694777045 + - 0.0 + - -0.2162909099 + - - 1.4694777045 + - -3.01e-08 + - -0.2162909099 + - - 0.0 + - -0.8945552606 + - 1.3766205687 + - - 9.28e-08 + - 0.8945552606 + - 1.3766205687 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.797858569422072 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7667745606 + - - -1.4694777045 + - 0.0 + - -0.2162909099 + - - 1.4694777045 + - -3.01e-08 + - -0.2162909099 + - - 0.0 + - -0.8945552606 + - 1.3766205687 + - - 9.28e-08 + - 0.8945552606 + - 1.3766205687 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.815118496906386 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7667745606 + - - -1.4694777045 + - 0.0 + - -0.2162909099 + - - 1.4694777045 + - -3.01e-08 + - -0.2162909099 + - - 0.0 + - -0.8945552606 + - 1.3766205687 + - - 9.28e-08 + - 0.8945552606 + - 1.3766205687 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.166615479207334 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7667745606 + - - -1.4694777045 + - 0.0 + - -0.2162909099 + - - 1.4694777045 + - -3.01e-08 + - -0.2162909099 + - - 0.0 + - -0.8945552606 + - 1.3766205687 + - - 9.28e-08 + - 0.8945552606 + - 1.3766205687 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.22927209816553 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.759319 + - - -1.482841 + - 0.0 + - -0.216577 + - - 1.482841 + - 0.0 + - -0.216577 + - - 0.0 + - -0.901401 + - 1.380634 + - - 0.0 + - 0.901401 + - 1.380634 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.195687827846996 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.765263 + - - -1.473822 + - 0.0 + - -0.213773 + - - 1.473822 + - 0.0 + - -0.213773 + - - 0.0 + - -0.896455 + - 1.374859 + - - 0.0 + - 0.896455 + - 1.374859 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.684947782173086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7683 + - - -1.484086 + - 0.0 + - -0.2152 + - - 1.484086 + - 0.0 + - -0.2152 + - - 0.0 + - -0.897516 + - 1.374777 + - - 0.0 + - 0.897516 + - 1.374777 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.785496578741597 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.775041 + - - -1.479844 + - -0.0 + - -0.221672 + - - 1.479844 + - -0.0 + - -0.221672 + - - 0.0 + - -0.886545 + - 1.377868 + - - 0.0 + - 0.886545 + - 1.377869 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.00229254084918 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.770468 + - - -1.491146 + - -0.0 + - -0.216618 + - - 1.491146 + - -0.0 + - -0.216618 + - - -0.0 + - -0.90006 + - 1.375098 + - - 0.0 + - 0.90006 + - 1.375098 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.5670681375856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 2.0e-06 + - 0.76861 + - - -1.48857 + - -1.0e-06 + - -0.217091 + - - 1.48857 + - -1.0e-06 + - -0.217091 + - - 0.0 + - -0.900335 + - 1.376502 + - - 0.0 + - 0.900336 + - 1.376505 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.322783678486115 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 2.0e-06 + - 0.76861 + - - -1.48857 + - -1.0e-06 + - -0.217091 + - - 1.48857 + - -1.0e-06 + - -0.217091 + - - 0.0 + - -0.900335 + - 1.376502 + - - 0.0 + - 0.900336 + - 1.376505 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.8779204873684 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 3.0e-06 + - 0.770464 + - - -1.491144 + - -2.0e-06 + - -0.216633 + - - 1.491144 + - -2.0e-06 + - -0.216633 + - - 0.0 + - -0.900044 + - 1.375115 + - - 0.0 + - 0.900046 + - 1.375121 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.58103416897154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.766396928 + - - -1.4695066883 + - 0.0 + - -0.2162092437 + - - 1.4695066883 + - -3.36e-08 + - -0.2162092437 + - - 0.0 + - -0.8945559462 + - 1.3763650679 + - - 1.015e-07 + - 0.8945559462 + - 1.3763650679 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.68178548625991 + value: -22.93603388234322 class: ThermoData xyz_dict: coords: @@ -45,6 +552,45 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.455880024315533 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.765263 + - - -1.473822 + - 0.0 + - -0.213773 + - - 1.473822 + - 0.0 + - -0.213773 + - - 0.0 + - -0.896455 + - 1.374859 + - - 0.0 + - 0.896455 + - 1.374859 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index 8e82297431..552fe2d491 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -6,13 +6,455 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,S} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.91427459328382 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0690889929 + - -0.6791471966 + - 0.0 + - - -0.006727143 + - 0.1705884237 + - -1.4616322758 + - - -0.006727143 + - 0.1705884237 + - 1.4616322758 + - - -0.1858110859 + - -1.7251233893 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.317286741061427 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0690889929 + - -0.6791471966 + - 0.0 + - - -0.006727143 + - 0.1705884237 + - -1.4616322758 + - - -0.006727143 + - 0.1705884237 + - 1.4616322758 + - - -0.1858110859 + - -1.7251233893 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.82356204582018 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0690889929 + - -0.6791471966 + - 0.0 + - - -0.006727143 + - 0.1705884237 + - -1.4616322758 + - - -0.006727143 + - 0.1705884237 + - 1.4616322758 + - - -0.1858110859 + - -1.7251233893 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.55680729778757 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0690889929 + - -0.6791471966 + - 0.0 + - - -0.006727143 + - 0.1705884237 + - -1.4616322758 + - - -0.006727143 + - 0.1705884237 + - 1.4616322758 + - - -0.1858110859 + - -1.7251233893 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.058524285931288 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.106575 + - -0.680418 + - 0.0 + - - -0.017002 + - 0.172145 + - -1.475108 + - - -0.017002 + - 0.172145 + - 1.475108 + - - -0.202747 + - -1.726965 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.055084575206372 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.092504 + - -0.679433 + - 0.0 + - - -0.013481 + - 0.167643 + - -1.465613 + - - -0.013481 + - 0.167643 + - 1.465613 + - - -0.195719 + - -1.718948 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.095290805229457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.101764 + - -0.681671 + - 0.0 + - - -0.016183 + - 0.167933 + - -1.472265 + - - -0.016183 + - 0.167933 + - 1.472265 + - - -0.199575 + - -1.717289 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.514132252080147 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.095453 + - -0.691666 + - -0.0 + - - -0.014594 + - 0.173231 + - -1.478077 + - - -0.014594 + - 0.173231 + - 1.478077 + - - -0.196441 + - -1.71789 + - -0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.350511509640544 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.115803 + - -0.686103 + - 0.0 + - - -0.020163 + - 0.169989 + - -1.479245 + - - -0.020163 + - 0.169989 + - 1.479245 + - - -0.205654 + - -1.716969 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.064311558277186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.120603 + - -0.686021 + - 0.0 + - - -0.021511 + - 0.169808 + - -1.477379 + - - -0.021511 + - 0.169808 + - 1.477379 + - - -0.207757 + - -1.716688 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.935588357446324 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.120603 + - -0.686021 + - 0.0 + - - -0.021511 + - 0.169808 + - -1.477379 + - - -0.021511 + - 0.169808 + - 1.477379 + - - -0.207757 + - -1.716688 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.41282677063264 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.11579 + - -0.68608 + - -0.0 + - - -0.02019 + - 0.169978 + - -1.479251 + - - -0.02019 + - 0.169978 + - 1.479251 + - - -0.205586 + - -1.71697 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.352612070405762 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0709973998 + - -0.6794235843 + - 0.0 + - - -0.0069069098 + - 0.1705955374 + - -1.4621202483 + - - -0.0069069098 + - 0.1705955374 + - 1.4621202483 + - - -0.1911494427 + - -1.7237070638 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.498215321486697 + value: 20.68258552964997 class: ThermoData xyz_dict: coords: @@ -40,6 +482,40 @@ calculated_data: - Cl - Cl - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.044165010789456 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.092504 + - -0.679433 + - 0.0 + - - -0.013481 + - 0.167643 + - -1.465613 + - - -0.013481 + - 0.167643 + - 1.465613 + - - -0.195719 + - -1.718948 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index 9c21286ae0..962c19dfb3 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -1,17 +1,393 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 Cl u0 p3 c0 {3,S} 2 Cl u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.79503311132779 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.8420659728 + - - -1.3928761744 + - -0.0 + - -0.1485999807 + - - 1.3928761744 + - 0.0 + - -0.1485999807 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.1143989246483 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.8420659728 + - - -1.3928761744 + - -0.0 + - -0.1485999807 + - - 1.3928761744 + - 0.0 + - -0.1485999807 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.86243236763333 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.8420659728 + - - -1.3928761744 + - -0.0 + - -0.1485999807 + - - 1.3928761744 + - 0.0 + - -0.1485999807 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.14488271149838 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.8420659728 + - - -1.3928761744 + - -0.0 + - -0.1485999807 + - - 1.3928761744 + - 0.0 + - -0.1485999807 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.0581612001674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.845894 + - - -1.406166 + - 0.0 + - -0.150515 + - - 1.406166 + - 0.0 + - -0.150515 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.08203407144169 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.840872 + - - -1.398072 + - 0.0 + - -0.148004 + - - 1.398072 + - 0.0 + - -0.148004 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.00754436337004 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.844163 + - - -1.409024 + - 0.0 + - -0.149648 + - - 1.409024 + - 0.0 + - -0.149648 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.898600411253376 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.845335 + - - -1.423009 + - 0.0 + - -0.150234 + - - 1.423009 + - 0.0 + - -0.150234 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.966519891038566 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.853188 + - - -1.417446 + - 0.0 + - -0.154161 + - - 1.417446 + - -0.0 + - -0.154161 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.674575121142404 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.855018 + - - -1.415564 + - 0.0 + - -0.155076 + - - 1.415564 + - 0.0 + - -0.155076 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.503919105078 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.855018 + - - -1.415564 + - -0.0 + - -0.155076 + - - 1.415564 + - -0.0 + - -0.155076 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.199262991194445 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.853184 + - - -1.417433 + - 0.0 + - -0.154159 + - - 1.417433 + - 0.0 + - -0.154159 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.45134044197424 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.8433210838 + - - -1.3928528223 + - 0.0 + - -0.1488214659 + - - 1.3928528223 + - -0.0 + - -0.1488214659 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.99276516482206 + value: 54.61886439363119 class: ThermoData xyz_dict: coords: @@ -34,6 +410,35 @@ calculated_data: - C - Cl - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.86012849335628 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.840872 + - - -1.398072 + - 0.0 + - -0.148004 + - - 1.398072 + - 0.0 + - -0.148004 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index 77d452fa13..44380c9c24 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -17,13 +17,1141 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.05402725331758 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.6797728126 + - 0.1040311075 + - -0.0514877046 + - - 1.3497277785 + - 0.7873004999 + - 0.2205635732 + - - 2.823e-07 + - -0.2353821535 + - -0.410921347 + - - -4.1707e-06 + - -1.4828718632 + - 0.4019923782 + - - -1.3497269937 + - 0.7873074768 + - 0.2205537745 + - - -2.6797705326 + - 0.104030317 + - -0.0514837397 + - - 2.8529744513 + - -0.0091601737 + - -1.1225645574 + - - 2.6941201695 + - -0.8850883958 + - 0.4049498777 + - - 3.4991488031 + - 0.6886373415 + - 0.3659872689 + - - 1.1747617009 + - 0.9137372803 + - 1.2911633798 + - - 1.2766584071 + - 1.7584024668 + - -0.2745632351 + - - -1.2766593981 + - 1.7584004641 + - -0.2745908557 + - - -1.1747595977 + - 0.9137643572 + - 1.291150945 + - - -2.694117298 + - -0.8850770287 + - 0.4049800021 + - - -3.4991486996 + - 0.6886467545 + - 0.3659725168 + - - -2.8529680777 + - -0.0091901111 + - -1.122558236 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.72384373670364 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.6797728126 + - 0.1040311075 + - -0.0514877046 + - - 1.3497277785 + - 0.7873004999 + - 0.2205635732 + - - 2.823e-07 + - -0.2353821535 + - -0.410921347 + - - -4.1707e-06 + - -1.4828718632 + - 0.4019923782 + - - -1.3497269937 + - 0.7873074768 + - 0.2205537745 + - - -2.6797705326 + - 0.104030317 + - -0.0514837397 + - - 2.8529744513 + - -0.0091601737 + - -1.1225645574 + - - 2.6941201695 + - -0.8850883958 + - 0.4049498777 + - - 3.4991488031 + - 0.6886373415 + - 0.3659872689 + - - 1.1747617009 + - 0.9137372803 + - 1.2911633798 + - - 1.2766584071 + - 1.7584024668 + - -0.2745632351 + - - -1.2766593981 + - 1.7584004641 + - -0.2745908557 + - - -1.1747595977 + - 0.9137643572 + - 1.291150945 + - - -2.694117298 + - -0.8850770287 + - 0.4049800021 + - - -3.4991486996 + - 0.6886467545 + - 0.3659725168 + - - -2.8529680777 + - -0.0091901111 + - -1.122558236 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.21472356270915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.6797728126 + - 0.1040311075 + - -0.0514877046 + - - 1.3497277785 + - 0.7873004999 + - 0.2205635732 + - - 2.823e-07 + - -0.2353821535 + - -0.410921347 + - - -4.1707e-06 + - -1.4828718632 + - 0.4019923782 + - - -1.3497269937 + - 0.7873074768 + - 0.2205537745 + - - -2.6797705326 + - 0.104030317 + - -0.0514837397 + - - 2.8529744513 + - -0.0091601737 + - -1.1225645574 + - - 2.6941201695 + - -0.8850883958 + - 0.4049498777 + - - 3.4991488031 + - 0.6886373415 + - 0.3659872689 + - - 1.1747617009 + - 0.9137372803 + - 1.2911633798 + - - 1.2766584071 + - 1.7584024668 + - -0.2745632351 + - - -1.2766593981 + - 1.7584004641 + - -0.2745908557 + - - -1.1747595977 + - 0.9137643572 + - 1.291150945 + - - -2.694117298 + - -0.8850770287 + - 0.4049800021 + - - -3.4991486996 + - 0.6886467545 + - 0.3659725168 + - - -2.8529680777 + - -0.0091901111 + - -1.122558236 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.4043244781666 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.6797728126 + - 0.1040311075 + - -0.0514877046 + - - 1.3497277785 + - 0.7873004999 + - 0.2205635732 + - - 2.823e-07 + - -0.2353821535 + - -0.410921347 + - - -4.1707e-06 + - -1.4828718632 + - 0.4019923782 + - - -1.3497269937 + - 0.7873074768 + - 0.2205537745 + - - -2.6797705326 + - 0.104030317 + - -0.0514837397 + - - 2.8529744513 + - -0.0091601737 + - -1.1225645574 + - - 2.6941201695 + - -0.8850883958 + - 0.4049498777 + - - 3.4991488031 + - 0.6886373415 + - 0.3659872689 + - - 1.1747617009 + - 0.9137372803 + - 1.2911633798 + - - 1.2766584071 + - 1.7584024668 + - -0.2745632351 + - - -1.2766593981 + - 1.7584004641 + - -0.2745908557 + - - -1.1747595977 + - 0.9137643572 + - 1.291150945 + - - -2.694117298 + - -0.8850770287 + - 0.4049800021 + - - -3.4991486996 + - 0.6886467545 + - 0.3659725168 + - - -2.8529680777 + - -0.0091901111 + - -1.122558236 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.810051947474875 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.690131 + - 0.111319 + - -0.054309 + - - 1.353082 + - 0.776991 + - 0.222091 + - - 1.0e-06 + - -0.254556 + - -0.401693 + - - 0.0 + - -1.497821 + - 0.404627 + - - -1.35308 + - 0.776992 + - 0.222091 + - - -2.690129 + - 0.111321 + - -0.054309 + - - 2.862276 + - -0.003095 + - -1.125845 + - - 2.724817 + - -0.875748 + - 0.406806 + - - 3.501563 + - 0.711863 + - 0.358117 + - - 1.187464 + - 0.905925 + - 1.294018 + - - 1.271088 + - 1.747673 + - -0.272772 + - - -1.271086 + - 1.747674 + - -0.272772 + - - -1.187463 + - 0.905925 + - 1.294018 + - - -2.724816 + - -0.875747 + - 0.406806 + - 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O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.3956607634985 + value: -46.29676850348578 class: ThermoData xyz_dict: coords: @@ -111,6 +1239,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.35879096657439 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.690131 + - 0.111319 + - -0.054309 + - - 1.353082 + - 0.776991 + - 0.222091 + - - 1.0e-06 + - -0.254556 + - -0.401693 + - - 0.0 + - -1.497821 + - 0.404627 + - - -1.35308 + - 0.776992 + - 0.222091 + - - -2.690129 + - 0.111321 + - -0.054309 + - - 2.862276 + - -0.003095 + - -1.125845 + - - 2.724817 + - -0.875748 + - 0.406806 + - - 3.501563 + - 0.711863 + - 0.358117 + - 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.884831357596223 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0e-05 + - 1.311776 + - -0.362443 + - - 4.0e-06 + - 0.006548 + - 0.21849 + - - -1.205843 + - -0.659873 + - -0.25402 + - - -2.464632 + - -0.037286 + - 0.317015 + - - 1.205865 + - -0.659835 + - -0.254037 + - - 2.464643 + - -0.037209 + - 0.316982 + - - -2.6e-05 + - 1.896752 + - 0.396782 + - - -1.127878 + - -1.700476 + - 0.068574 + - - -1.24159 + - -0.654037 + - -1.353846 + - - -3.343711 + - -0.595008 + - -0.009482 + - - -2.574231 + - 0.993141 + - -0.020389 + - - -2.435044 + - -0.04626 + - 1.407915 + - - 1.127937 + - -1.700441 + - 0.068555 + - - 1.241598 + - -0.653996 + - 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-1.354377 + - - -3.351304 + - -0.59449 + - -0.007123 + - - -2.579069 + - 0.992591 + - -0.010515 + - - -2.440985 + - -0.053366 + - 1.412243 + - - 1.129237 + - -1.703054 + - 0.06476 + - - 1.24708 + - -0.653122 + - -1.354396 + - - 3.351329 + - -0.594378 + - -0.007179 + - - 2.579037 + - 0.992675 + - -0.010531 + - - 2.441017 + - -0.053309 + - 1.412212 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.4560905828649 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1e-05 + - 1.280189 + - -0.358383 + - - 5.0e-06 + - -0.062554 + - 0.235542 + - - -1.232912 + - -0.70498 + - -0.265912 + - - -2.462883 + - -0.008952 + - 0.319334 + - - 1.232935 + - 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- -2.1e-05 + - 1.320386 + - -0.380358 + - - 4.0e-06 + - -0.001396 + - 0.22372 + - - -1.215836 + - -0.667696 + - -0.255541 + - - -2.47687 + - -0.035298 + - 0.320886 + - - 1.215859 + - -0.667658 + - -0.255558 + - - 2.47688 + - -0.03522 + - 0.320852 + - - -2.5e-05 + - 1.903932 + - 0.384933 + - - -1.140487 + - -1.710894 + - 0.066204 + - - -1.251648 + - -0.658749 + - -1.356766 + - - -3.364734 + - -0.579146 + - -0.012289 + - - -2.570245 + - 1.000921 + - -0.008043 + - - -2.449728 + - -0.05286 + - 1.413586 + - - 1.140546 + - -1.710859 + - 0.066189 + - - 1.251655 + - -0.658711 + - -1.356783 + - - 3.364757 + - -0.579041 + - -0.012335 + - - 2.570219 + - 1.001001 + - -0.00808 + - - 2.449754 + - -0.052783 + - 1.413552 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.85812449667186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0e-05 + - 1.312048 + - -0.372904 + - - 4.0e-06 + - -0.005232 + - 0.231075 + - - -1.212665 + - -0.670065 + - -0.250863 + - - -2.475217 + - -0.031094 + - 0.316401 + - - 1.212688 + - -0.670028 + - -0.25088 + - - 2.475227 + - -0.031017 + - 0.316366 + - - -2.4e-05 + - 1.896326 + - 0.392289 + - - -1.141756 + - -1.714435 + - 0.0738 + - - -1.245996 + - -0.667495 + - -1.353857 + - - -3.364306 + - -0.564677 + - -0.032954 + - - -2.553368 + - 1.00993 + - -0.006071 + - - -2.463801 + - -0.055995 + - 1.4105 + - - 1.141816 + - -1.7144 + - 0.073785 + - - 1.246002 + - -0.667457 + - -1.353874 + - - 3.364328 + - -0.564573 + - -0.033001 + - - 2.553342 + - 1.01001 + - -0.006107 + - - 2.463828 + - -0.055918 + - 1.410465 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.265149630944688 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0e-05 + - 1.312048 + - -0.372904 + - - 4.0e-06 + - -0.005232 + - 0.231075 + - - -1.212665 + - -0.670065 + - -0.250863 + - - -2.475217 + - -0.031094 + - 0.316401 + - - 1.212688 + - -0.670028 + - -0.25088 + - - 2.475227 + - -0.031017 + - 0.316366 + - - -2.4e-05 + - 1.896326 + - 0.392289 + - - -1.141756 + - -1.714435 + - 0.0738 + - - -1.245996 + - -0.667495 + - -1.353857 + - - -3.364306 + - -0.564677 + - -0.032954 + - - -2.553368 + - 1.00993 + - -0.006071 + - - -2.463801 + - -0.055995 + - 1.4105 + - - 1.141816 + - -1.7144 + - 0.073785 + - - 1.246002 + - -0.667457 + - -1.353874 + - - 3.364328 + - -0.564573 + - -0.033001 + - - 2.553342 + - 1.01001 + - -0.006107 + - - 2.463828 + - -0.055918 + - 1.410465 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.60705935136027 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1e-05 + - 1.320392 + - -0.380363 + - - 4.0e-06 + - -0.001393 + - 0.223712 + - - -1.215837 + - -0.66769 + - -0.255551 + - - -2.476866 + - -0.035305 + - 0.320897 + - - 1.21586 + - -0.667651 + - -0.255569 + - - 2.476877 + - -0.035229 + - 0.320864 + - - -2.8e-05 + - 1.903937 + - 0.38493 + - - -1.140482 + - -1.710894 + - 0.066176 + - - -1.251655 + - -0.658725 + - -1.356775 + - - -3.364733 + - -0.579147 + - -0.012285 + - - -2.570247 + - 1.00092 + - -0.008011 + - - -2.449718 + - -0.052889 + - 1.413596 + - - 1.140541 + - -1.710858 + - 0.066154 + - - 1.251663 + - -0.65868 + - -1.356793 + - - 3.364757 + - -0.579038 + - -0.012338 + - - 2.570217 + - 1.001003 + - -0.008036 + - - 2.449748 + - -0.052824 + - 1.413563 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.65278756719854 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.53277e-05 + - 1.304226458 + - -0.3766504417 + - - 2.64029e-05 + - 0.0030138502 + - 0.2333303346 + - - -1.2042441895 + - -0.6660000819 + - -0.2466253104 + - - -2.4621532941 + - -0.0323869126 + - 0.3140535954 + - - 1.2043251339 + - -0.6657777119 + - -0.2468588047 + - - 2.4621940775 + - -0.0323891111 + - 0.314158219 + - - -0.0004282695 + - 1.9038513325 + - 0.3755974383 + - - -1.1291227742 + - -1.7048552457 + - 0.0816602404 + - - -1.2278395897 + - -0.6620429665 + - -1.3460619701 + - - -3.3440486964 + - -0.5855109565 + - -0.010656484 + - - -2.5615379181 + - 0.995729754 + - -0.0314249857 + - - -2.4350967681 + - -0.0333777834 + - 1.4046713695 + - - 1.1292209134 + - -1.7047976917 + - 0.0809086699 + - - 1.2279377372 + - -0.6612829945 + - -1.346290233 + - - 3.3441707855 + - -0.5849058322 + - -0.0113668525 + - - 2.5611626027 + - 0.9961142151 + - -0.0302912259 + - - 2.4354294123 + - -0.0345075415 + - 1.4047790297 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.99900832146235 + value: -29.600970850476752 class: ThermoData xyz_dict: coords: @@ -117,6 +1404,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.213687520320445 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0e-05 + - 1.311776 + - -0.362443 + - - 4.0e-06 + - 0.006548 + - 0.21849 + - - -1.205843 + - -0.659873 + - -0.25402 + - - -2.464632 + - -0.037286 + - 0.317015 + - - 1.205865 + - -0.659835 + - -0.254037 + - - 2.464643 + - -0.037209 + - 0.316982 + - - -2.6e-05 + - 1.896752 + - 0.396782 + - - -1.127878 + - -1.700476 + - 0.068574 + - - -1.24159 + - -0.654037 + - -1.353846 + - - -3.343711 + - -0.595008 + - -0.009482 + - - -2.574231 + - 0.993141 + - -0.020389 + - - -2.435044 + - -0.04626 + - 1.407915 + - - 1.127937 + - -1.700441 + - 0.068555 + - - 1.241598 + - -0.653996 + - -1.353864 + - - 3.343735 + - -0.594902 + - -0.00953 + - - 2.574203 + - 0.993223 + - -0.020419 + - - 2.435071 + - -0.046189 + - 1.407883 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index 5954bf022e..fe71fe7319 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -3,13 +3,325 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.4467302423579861 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6906682906 + - - 0.0 + - 0.0 + - -0.6906682906 + isotopes: + - 19 + - 19 + symbols: + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7495565788415806 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6906682906 + - - 0.0 + - 0.0 + - -0.6906682906 + isotopes: + - 19 + - 19 + symbols: + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7052874467288989 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6906682906 + - - 0.0 + - 0.0 + - -0.6906682906 + isotopes: + - 19 + - 19 + symbols: + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.49818362318755754 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6906682906 + - - 0.0 + - 0.0 + - -0.6906682906 + isotopes: + - 19 + - 19 + symbols: + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.04265733448838297 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.688459 + - - 0.0 + - 0.0 + - -0.688459 + isotopes: + - 19 + - 19 + symbols: + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.0005181661659683363 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.688193 + - - 0.0 + - 0.0 + - -0.688193 + isotopes: + - 19 + - 19 + symbols: + - F + - F + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.2169974791973786 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.698248 + - - 0.0 + - 0.0 + - -0.698248 + isotopes: + - 19 + - 19 + symbols: + - F + - F + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.5520101315737942 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.701232 + - - 0.0 + - 0.0 + - -0.701232 + isotopes: + - 19 + - 19 + symbols: + - F + - F + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.20697651431074568 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.703653 + - - 0.0 + - 0.0 + - -0.703653 + isotopes: + - 19 + - 19 + symbols: + - F + - F + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.8040547936523683 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.693963 + - - 0.0 + - 0.0 + - -0.693963 + isotopes: + - 19 + - 19 + symbols: + - F + - F + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.4702428197309416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.693963 + - - 0.0 + - 0.0 + - -0.693963 + isotopes: + - 19 + - 19 + symbols: + - F + - F + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.2631330258360582 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.703656 + - - 0.0 + - 0.0 + - -0.703656 + isotopes: + - 19 + - 19 + symbols: + - F + - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.234801861677304 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6907653516 + - - 0.0 + - 0.0 + - -0.6907653516 + isotopes: + - 19 + - 19 + symbols: + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.9508363888276188 + value: -0.7076947926501269 class: ThermoData xyz_dict: coords: @@ -27,6 +339,30 @@ calculated_data: symbols: - F - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.2594507091911638 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.688193 + - - 0.0 + - 0.0 + - -0.688193 + isotopes: + - 19 + - 19 + symbols: + - F + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index 120edd209b..7d0788c8f0 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -6,13 +6,520 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -121.27276260138458 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.3350837244 + - - 0.0 + - 1.0777559524 + - -1.1198104443 + - - 7.2e-09 + - -1.0777559524 + - -1.1198104443 + - - -1.4555904335 + - 0.0 + - 0.651973007 + - - 1.4555904335 + - -1.986e-07 + - 0.651973007 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -119.06545060473263 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.3350837244 + - - 0.0 + - 1.0777559524 + - -1.1198104443 + - - 7.2e-09 + - -1.0777559524 + - -1.1198104443 + - - -1.4555904335 + - 0.0 + - 0.651973007 + - - 1.4555904335 + - -1.986e-07 + - 0.651973007 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -119.22527665924652 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.3350837244 + - - 0.0 + - 1.0777559524 + - -1.1198104443 + - - 7.2e-09 + - -1.0777559524 + - -1.1198104443 + - - -1.4555904335 + - 0.0 + - 0.651973007 + - - 1.4555904335 + - -1.986e-07 + - 0.651973007 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -120.08305998923483 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.3350837244 + - - 0.0 + - 1.0777559524 + - -1.1198104443 + - - 7.2e-09 + - -1.0777559524 + - -1.1198104443 + - - -1.4555904335 + - 0.0 + - 0.651973007 + - - 1.4555904335 + - -1.986e-07 + - 0.651973007 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -114.39482860254542 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.343929 + - - 0.0 + - 1.070876 + - -1.118262 + - - 0.0 + - -1.070877 + - -1.118262 + - - -1.462191 + - 0.0 + - 0.654847 + - - 1.46219 + - 0.0 + - 0.654847 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -114.64118096627314 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.340628 + - - 0.0 + - 1.07315 + - -1.118995 + - - 0.0 + - -1.07315 + - -1.118995 + - - -1.458935 + - 0.0 + - 0.653929 + - - 1.458935 + - 0.0 + - 0.653929 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -114.72030785668103 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.338629 + - - 0.0 + - 1.079125 + - -1.123728 + - - 0.0 + - -1.079125 + - -1.123728 + - - -1.467367 + - 0.0 + - 0.657663 + - - 1.467367 + - 0.0 + - 0.657663 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -131.69991212954096 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - -0.327355 + - - -0.0 + - 1.092566 + - -1.119878 + - - -0.0 + - -1.092566 + - -1.119878 + - - -1.454471 + - -0.0 + - 0.648176 + - - 1.454471 + - -0.0 + - 0.648176 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -124.49418763979736 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - -0.342133 + - - 0.0 + - 1.080664 + - -1.123749 + - - -0.0 + - -1.080664 + - -1.123749 + - - -1.472782 + - -0.0 + - 0.659436 + - - 1.472782 + - -0.0 + - 0.659436 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -118.23323693546332 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - -0.350429 + - - -0.0 + - 1.075518 + - -1.119587 + - - -0.0 + - -1.075518 + - -1.119587 + - - -1.4732 + - -0.0 + - 0.659422 + - - 1.4732 + - -0.0 + - 0.659422 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -117.81150086431708 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - -0.350429 + - - -0.0 + - 1.075518 + - -1.119587 + - - -0.0 + - -1.075518 + - -1.119587 + - - -1.4732 + - -0.0 + - 0.659422 + - - 1.4732 + - -0.0 + - 0.659422 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -124.23989174897459 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-06 + - -0.0 + - -0.342111 + - - -1.0e-06 + - 1.080649 + - -1.123757 + - - -1.0e-06 + - -1.080649 + - -1.123757 + - - -1.472799 + - -0.0 + - 0.659432 + - - 1.4728 + - -0.0 + - 0.659435 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -122.17111253263322 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.335659365 + - - 0.0 + - 1.0772616664 + - -1.119649005 + - - 1.28e-08 + - -1.0772616664 + - -1.119649005 + - - -1.4554520038 + - 0.0 + - 0.6519891218 + - - 1.4554520038 + - -1.945e-07 + - 0.6519891218 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -121.09636659140311 + value: -122.12095369833642 class: ThermoData xyz_dict: coords: @@ -45,6 +552,45 @@ calculated_data: - F - Cl - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -121.14129604845601 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.340628 + - - 0.0 + - 1.07315 + - -1.118995 + - - 0.0 + - -1.07315 + - -1.118995 + - - -1.458935 + - 0.0 + - 0.653929 + - - 1.458935 + - 0.0 + - 0.653929 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index 44e40071be..5a3835a499 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -5,13 +5,455 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.334527529912679 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4289667344 + - -0.1196461551 + - 0.4738050094 + - - 0.5048410806 + - 0.3809935519 + - -0.5330323139 + - - -0.5048410806 + - -0.3809935519 + - -0.5330323139 + - - -1.4289667344 + - 0.1196461551 + - 0.4738050094 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.785286567030669 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4289667344 + - -0.1196461551 + - 0.4738050094 + - - 0.5048410806 + - 0.3809935519 + - -0.5330323139 + - - -0.5048410806 + - -0.3809935519 + - -0.5330323139 + - - -1.4289667344 + - 0.1196461551 + - 0.4738050094 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.537135531489339 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4289667344 + - -0.1196461551 + - 0.4738050094 + - - 0.5048410806 + - 0.3809935519 + - -0.5330323139 + - - -0.5048410806 + - -0.3809935519 + - -0.5330323139 + - - -1.4289667344 + - 0.1196461551 + - 0.4738050094 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.134263740721694 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4289667344 + - -0.1196461551 + - 0.4738050094 + - - 0.5048410806 + - 0.3809935519 + - -0.5330323139 + - - -0.5048410806 + - -0.3809935519 + - -0.5330323139 + - - -1.4289667344 + - 0.1196461551 + - 0.4738050094 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.507716912652642 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.434007 + - -0.118579 + - 0.475018 + - - 0.500933 + - 0.373827 + - -0.534246 + - - -0.500933 + - -0.373827 + - -0.534246 + - - -1.434007 + - 0.118579 + - 0.475018 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.366323598534288 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.444276 + - -0.119877 + - 0.473494 + - - 0.498782 + - 0.373442 + - -0.532721 + - - -0.498782 + - -0.373442 + - -0.532721 + - - -1.444276 + - 0.119877 + - 0.473494 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.430986353714669 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.490277 + - -0.124506 + - 0.487336 + - - 0.489776 + - 0.369576 + - -0.546563 + - - -0.489776 + - -0.369576 + - -0.546563 + - - -1.490277 + - 0.124506 + - 0.487336 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.667784480081558 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.402217 + - -0.115792 + - 0.487499 + - - 0.576458 + - 0.431738 + - -0.546726 + - - -0.576458 + - -0.431738 + - -0.546726 + - - -1.402217 + - 0.115792 + - 0.487499 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.124469526877926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.497728 + - -0.125126 + - 0.493871 + - - 0.491107 + - 0.369908 + - -0.553098 + - - -0.491107 + - -0.369908 + - -0.553098 + - - -1.497728 + - 0.125126 + - 0.493871 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.80426952132241 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.452836 + - -0.119902 + - 0.484974 + - - 0.50413 + - 0.37554 + - -0.544201 + - - -0.50413 + - -0.37554 + - -0.544201 + - - -1.452836 + - 0.119902 + - 0.484974 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.702301961319684 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.452836 + - -0.119902 + - 0.484974 + - - 0.50413 + - 0.37554 + - -0.544201 + - - -0.50413 + - -0.37554 + - -0.544201 + - - -1.452836 + - 0.119902 + - 0.484974 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.333722308799522 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.497836 + - -0.124875 + - 0.493826 + - - 0.491042 + - 0.369994 + - -0.553053 + - - -0.491042 + - -0.369994 + - -0.553053 + - - -1.497835 + - 0.124875 + - 0.493826 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.939076189217725 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.426419033 + - -0.1203950989 + - 0.4739942936 + - - 0.5067233949 + - 0.3812737185 + - -0.5332450467 + - - -0.5067233949 + - -0.3812737185 + - -0.5332450467 + - - -1.426419033 + - 0.1203950989 + - 0.4739942936 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.120339907458261 + value: 7.63574189308911 class: ThermoData xyz_dict: coords: @@ -39,6 +481,40 @@ calculated_data: - O - O - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.91504748761921 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.444276 + - -0.119877 + - 0.473494 + - - 0.498782 + - 0.373442 + - -0.532721 + - - -0.498782 + - -0.373442 + - -0.532721 + - - -1.444276 + - 0.119877 + - 0.473494 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index 0367acf727..14864c0b31 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -1,17 +1,364 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 F u0 p3 c0 {3,S} 2 F u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.29615478710695 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5968364728 + - - -1.0289551187 + - -0.0 + - -0.1989454909 + - - 1.0289551187 + - 0.0 + - -0.1989454909 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.43450483209951 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5968364728 + - - -1.0289551187 + - -0.0 + - -0.1989454909 + - - 1.0289551187 + - 0.0 + - -0.1989454909 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.83807547749755 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5968364728 + - - -1.0289551187 + - -0.0 + - -0.1989454909 + - - 1.0289551187 + - 0.0 + - -0.1989454909 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.591056055141244 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5968364728 + - - -1.0289551187 + - -0.0 + - -0.1989454909 + - - 1.0289551187 + - 0.0 + - -0.1989454909 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.62049003933655 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.592143 + - - -1.023902 + - 0.0 + - -0.196599 + - - 1.023902 + - 0.0 + - -0.196599 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.8431653469631 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.593593 + - - -1.026903 + - 0.0 + - -0.197324 + - - 1.026903 + - 0.0 + - -0.197324 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.22966517352069 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.596896 + - - -1.032466 + - 0.0 + - -0.198975 + - - 1.032466 + - 0.0 + - -0.198975 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.377728833714826 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.608424 + - - -1.041452 + - 0.0 + - -0.204739 + - - 1.041452 + - 0.0 + - -0.204739 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.980352022530745 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.600008 + - - -1.03351 + - 0.0 + - -0.200531 + - - 1.03351 + - -0.0 + - -0.200531 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.73026253748084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.598108 + - - -1.029511 + - 0.0 + - -0.199581 + - - 1.029511 + - 0.0 + - -0.199581 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.92249078798551 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.598108 + - - -1.029511 + - 0.0 + - -0.199581 + - - 1.029511 + - 0.0 + - -0.199581 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.68827529395269 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5968279656 + - - -1.0285890256 + - -0.0 + - -0.1989426552 + - - 1.0285890256 + - 0.0 + - -0.1989426552 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.90803057688642 + value: -50.441287448372734 class: ThermoData xyz_dict: coords: @@ -34,6 +381,35 @@ calculated_data: - C - F - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.10144552409152 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.593593 + - - -1.026903 + - 0.0 + - -0.197324 + - - 1.026903 + - 0.0 + - -0.197324 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index d3791b7eda..34003c32d2 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -5,13 +5,421 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -146.39199999187795 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.1433546678 + - -3.322e-07 + - -0.0 + - - -0.6313260792 + - 1.0621701987 + - -0.0 + - - -0.6313314482 + - -1.0621671324 + - 0.0 + - - 1.3129737176 + - -3.2005e-06 + - -0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -143.8330288050687 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.1433546678 + - -3.322e-07 + - -0.0 + - - -0.6313260792 + - 1.0621701987 + - -0.0 + - - -0.6313314482 + - -1.0621671324 + - 0.0 + - - 1.3129737176 + - -3.2005e-06 + - -0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -145.62008706959858 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.1433546678 + - -3.322e-07 + - -0.0 + - - -0.6313260792 + - 1.0621701987 + - -0.0 + - - -0.6313314482 + - -1.0621671324 + - 0.0 + - - 1.3129737176 + - -3.2005e-06 + - -0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -145.63566468496026 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.1433546678 + - -3.322e-07 + - -0.0 + - - -0.6313260792 + - 1.0621701987 + - -0.0 + - - -0.6313314482 + - -1.0621671324 + - 0.0 + - - 1.3129737176 + - -3.2005e-06 + - -0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -140.77674479198618 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.139305 + - 0.0 + - 0.0 + - - -0.627856 + - 1.05794 + - 0.0 + - - -0.627862 + - -1.057937 + - 0.0 + - - 1.310084 + - -3.0e-06 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -140.93851975055014 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.14146 + - 0.0 + - 0.0 + - - -0.628715 + - 1.058647 + - 0.0 + - - -0.628721 + - -1.058643 + - 0.0 + - - 1.309647 + - -3.0e-06 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -140.78433801542707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.144771 + - 0.0 + - 0.0 + - - -0.633129 + - 1.064877 + - 0.0 + - - -0.633134 + - -1.064874 + - 0.0 + - - 1.315163 + - -3.0e-06 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -152.52617834486895 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.142906 + - -0.0 + - 0.0 + - - -0.630714 + - 1.072035 + - -0.0 + - - -0.63072 + - -1.072032 + - -0.0 + - - 1.312199 + - -3.0e-06 + - -0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -149.87995317819866 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.145507 + - -0.0 + - 0.0 + - - -0.633973 + - 1.066146 + - -0.0 + - - -0.633978 + - -1.066143 + - 0.0 + - - 1.316114 + - -3.0e-06 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -145.61052386705913 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.141068 + - -0.0 + - 0.0 + - - -0.631615 + - 1.060558 + - -0.0 + - - -0.63162 + - -1.060554 + - -0.0 + - - 1.315838 + - -3.0e-06 + - -0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -146.13117022497156 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.141068 + - -0.0 + - 0.0 + - - -0.631615 + - 1.060558 + - -0.0 + - - -0.63162 + - -1.060554 + - -0.0 + - - 1.315838 + - -3.0e-06 + - -0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -147.125796436109 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1433121103 + - - 1.0618742048 + - 0.0 + - -0.6312220674 + - - -1.0618742048 + - -0.0 + - -0.6312220674 + - - 0.0 + - 0.0 + - 1.312767187 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -146.43638964417823 + value: -147.37814756874116 class: ThermoData xyz_dict: coords: @@ -39,6 +447,40 @@ calculated_data: - F - F - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -146.70562860457304 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.14146 + - 0.0 + - 0.0 + - - -0.628715 + - 1.058647 + - 0.0 + - - -0.628721 + - -1.058643 + - 0.0 + - - 1.309647 + - -3.0e-06 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 40aeb185ea..ff9dd46e54 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -13,13 +13,975 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.57154592652389 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1877153745 + - 0.1749820436 + - -0.0546073098 + - - 0.9929767883 + - 0.1860723538 + - 0.0211174499 + - - 0.1135221898 + - 1.4136732177 + - 0.1912978418 + - - -1.2809311542 + - 1.0542210231 + - -0.2942368653 + - - -1.561927942 + - -0.3680439549 + - 0.1906747741 + - - -0.0147551795 + - -1.2873949691 + - -0.0436503124 + - - 0.1098106282 + - 1.6492620525 + - 1.2604703303 + - - 0.5724044904 + - 2.2498144393 + - -0.3329741583 + - - -2.0382202907 + - 1.747440841 + - 0.0720198898 + - - -1.3057599907 + - 1.0725520141 + - -1.3854623768 + - - -2.3522729063 + - -0.85212064 + - -0.3784049596 + - - -1.8334413466 + - -0.3840213875 + - 1.2464955479 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.047434336086326 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1877153745 + - 0.1749820436 + - -0.0546073098 + - - 0.9929767883 + - 0.1860723538 + - 0.0211174499 + - - 0.1135221898 + - 1.4136732177 + - 0.1912978418 + - - -1.2809311542 + - 1.0542210231 + - -0.2942368653 + - - -1.561927942 + - -0.3680439549 + - 0.1906747741 + - - -0.0147551795 + - -1.2873949691 + - -0.0436503124 + - - 0.1098106282 + - 1.6492620525 + - 1.2604703303 + - - 0.5724044904 + - 2.2498144393 + - -0.3329741583 + - - -2.0382202907 + - 1.747440841 + - 0.0720198898 + - - -1.3057599907 + - 1.0725520141 + - -1.3854623768 + - - -2.3522729063 + - -0.85212064 + - -0.3784049596 + - - -1.8334413466 + - -0.3840213875 + - 1.2464955479 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.69497583142911 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1877153745 + - 0.1749820436 + - -0.0546073098 + - - 0.9929767883 + - 0.1860723538 + - 0.0211174499 + - - 0.1135221898 + - 1.4136732177 + - 0.1912978418 + - - -1.2809311542 + - 1.0542210231 + - -0.2942368653 + - - -1.561927942 + - -0.3680439549 + - 0.1906747741 + - - -0.0147551795 + - -1.2873949691 + - -0.0436503124 + - - 0.1098106282 + - 1.6492620525 + - 1.2604703303 + - - 0.5724044904 + - 2.2498144393 + - -0.3329741583 + - - -2.0382202907 + - 1.747440841 + - 0.0720198898 + - - -1.3057599907 + - 1.0725520141 + - -1.3854623768 + - - -2.3522729063 + - -0.85212064 + - -0.3784049596 + - - -1.8334413466 + - -0.3840213875 + - 1.2464955479 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.249705426497194 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1877153745 + - 0.1749820436 + - -0.0546073098 + - - 0.9929767883 + - 0.1860723538 + - 0.0211174499 + - - 0.1135221898 + - 1.4136732177 + - 0.1912978418 + - - -1.2809311542 + - 1.0542210231 + - -0.2942368653 + - - -1.561927942 + - -0.3680439549 + - 0.1906747741 + - - -0.0147551795 + - -1.2873949691 + - -0.0436503124 + - - 0.1098106282 + - 1.6492620525 + - 1.2604703303 + - - 0.5724044904 + - 2.2498144393 + - -0.3329741583 + - - -2.0382202907 + - 1.747440841 + - 0.0720198898 + - - -1.3057599907 + - 1.0725520141 + - -1.3854623768 + - - -2.3522729063 + - -0.85212064 + - -0.3784049596 + - - -1.8334413466 + - -0.3840213875 + - 1.2464955479 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.825144653651925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.197876 + - 0.175679 + - -0.05039 + - - 1.005042 + - 0.185517 + - 0.022435 + - - 0.117609 + - 1.414039 + - 0.186668 + - - -1.282209 + - 1.054704 + - -0.289174 + - - -1.565942 + - -0.373152 + - 0.186727 + - - -0.009282 + - -1.300412 + - -0.028743 + - - 0.123803 + - 1.664384 + - 1.262052 + - - 0.578931 + - 2.254901 + - -0.348717 + - - -2.04431 + - 1.751976 + - 0.088086 + - - -1.318884 + - 1.086105 + - -1.389464 + - - -2.358894 + - -0.861158 + - -0.395466 + - - -1.854621 + - -0.396145 + - 1.248725 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.597635976732047 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.189749 + - 0.173054 + - -0.043169 + - - 0.997497 + - 0.184194 + - 0.026105 + - - 0.116623 + - 1.413391 + - 0.185175 + - - -1.2815 + - 1.054694 + - -0.288063 + - - -1.563086 + - -0.371651 + - 0.186169 + - - -0.01271 + - -1.288719 + - -0.031106 + - - 0.120967 + - 1.664336 + - 1.250872 + - - 0.570911 + - 2.244285 + - -0.352214 + - - -2.03507 + - 1.744385 + - 0.093393 + - - -1.320247 + - 1.086648 + - -1.378665 + - - -2.346679 + - -0.85411 + - -0.39462 + - - -1.847335 + - -0.394071 + - 1.238863 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.89920480977255 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.200467 + - 0.177845 + - -0.046744 + - - 1.004578 + - 0.185403 + - 0.025148 + - - 0.118124 + - 1.413881 + - 0.186 + - - -1.283159 + - 1.055763 + - -0.288024 + - - -1.570647 + - -0.371966 + - 0.18677 + - - -0.010741 + - -1.298458 + - -0.029409 + - - 0.122147 + - 1.665549 + - 1.251908 + - - 0.571618 + - 2.246118 + - -0.350543 + - - -2.036202 + - 1.747973 + - 0.091252 + - - -1.320331 + - 1.086197 + - -1.37867 + - - -2.352916 + - -0.855557 + - -0.394522 + - - -1.853817 + - -0.396312 + - 1.239573 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.16135970540432 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.192984 + - 0.172435 + - -0.078155 + - - 0.994614 + - 0.182724 + - 0.016703 + - - 0.120386 + - 1.419134 + - 0.199111 + - - -1.284782 + - 1.061912 + - -0.298619 + - - -1.566806 + - -0.377639 + - 0.193804 + - - -0.007313 + - -1.295086 + - -0.021843 + - - 0.098826 + - 1.651308 + - 1.260211 + - - 0.570396 + - 2.2492 + - -0.326167 + - - -2.032685 + - 1.748062 + - 0.073706 + - - -1.304728 + - 1.078007 + - -1.381022 + - - -2.344168 + - -0.855785 + - -0.382392 + - - -1.847603 + - -0.377835 + - 1.237402 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.821819959046714 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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- 2.189749 + - 0.173054 + - -0.043169 + - - 0.997497 + - 0.184194 + - 0.026105 + - - 0.116623 + - 1.413391 + - 0.185175 + - - -1.2815 + - 1.054694 + - -0.288063 + - - -1.563086 + - -0.371651 + - 0.186169 + - - -0.01271 + - -1.288719 + - -0.031106 + - - 0.120967 + - 1.664336 + - 1.250872 + - - 0.570911 + - 2.244285 + - -0.352214 + - - -2.03507 + - 1.744385 + - 0.093393 + - - -1.320247 + - 1.086648 + - -1.378665 + - - -2.346679 + - -0.85411 + - -0.39462 + - - -1.847335 + - -0.394071 + - 1.238863 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index 7da27bbf7f..9aa97eeb23 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -13,13 +13,975 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.96275297608691 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3498021994 + - -0.278940515 + - 0.025786031 + - - 1.1647410449 + - -0.0830582601 + - 0.0102766945 + - - 0.1401055428 + - -1.1946340361 + - -0.196711672 + - - -1.4846236803 + - -0.4958319436 + - 0.168036454 + - - -0.9261747122 + - 1.171888756 + - -0.3049362035 + - - 0.5088153783 + - 1.2754892829 + - 0.1869458625 + - - 0.2111051138 + - -1.5371395529 + - -1.2317371129 + - - 0.3674312923 + - -2.0332415268 + - 0.4574979129 + - - -0.9857147 + - 1.2887546903 + - -1.3876994674 + - - -1.5903721275 + - 1.8979313739 + - 0.1572959543 + - - 0.5274126711 + - 1.4950253688 + - 1.2581910523 + - - 1.1007755171 + - 2.0353904081 + - -0.3218679398 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.369310016227402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3498021994 + - -0.278940515 + - 0.025786031 + - - 1.1647410449 + - -0.0830582601 + - 0.0102766945 + - - 0.1401055428 + - -1.1946340361 + - -0.196711672 + - - -1.4846236803 + - -0.4958319436 + - 0.168036454 + - - -0.9261747122 + - 1.171888756 + - -0.3049362035 + - - 0.5088153783 + - 1.2754892829 + - 0.1869458625 + - - 0.2111051138 + - -1.5371395529 + - -1.2317371129 + - - 0.3674312923 + - -2.0332415268 + - 0.4574979129 + - - -0.9857147 + - 1.2887546903 + - -1.3876994674 + - - -1.5903721275 + - 1.8979313739 + - 0.1572959543 + - - 0.5274126711 + - 1.4950253688 + - 1.2581910523 + - - 1.1007755171 + - 2.0353904081 + - -0.3218679398 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.806514243164337 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3498021994 + - -0.278940515 + - 0.025786031 + - - 1.1647410449 + - -0.0830582601 + - 0.0102766945 + - - 0.1401055428 + - -1.1946340361 + - -0.196711672 + - - -1.4846236803 + - -0.4958319436 + - 0.168036454 + - - -0.9261747122 + - 1.171888756 + - -0.3049362035 + - - 0.5088153783 + - 1.2754892829 + - 0.1869458625 + - - 0.2111051138 + - -1.5371395529 + - -1.2317371129 + - - 0.3674312923 + - -2.0332415268 + - 0.4574979129 + - - -0.9857147 + - 1.2887546903 + - -1.3876994674 + - - -1.5903721275 + - 1.8979313739 + - 0.1572959543 + - - 0.5274126711 + - 1.4950253688 + - 1.2581910523 + - - 1.1007755171 + - 2.0353904081 + - -0.3218679398 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.427000137085855 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.354591 + - -0.267589 + - -0.063806 + - - 1.169731 + - -0.080869 + - -0.023169 + - - 0.141447 + - -1.20584 + - -0.184959 + - - -1.507555 + - -0.502677 + - 0.098244 + - - -0.928392 + - 1.188035 + - -0.31032 + - - 0.505029 + - 1.272553 + - 0.193074 + - - 0.248264 + - -1.627191 + - -1.198204 + - - 0.358857 + - -2.007789 + - 0.534617 + - - -0.98283 + - 1.351511 + - -1.397797 + - - -1.600339 + - 1.906056 + - 0.177367 + - - 0.520152 + - 1.455542 + - 1.281342 + - - 1.104347 + - 2.059892 + - -0.28531 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + ? 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1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.45948723281378 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.356025 + - -0.275135 + - -0.006949 + - - 1.169158 + - -0.083392 + - -0.002823 + - - 0.144927 + - -1.20445 + - -0.191981 + - - -1.501834 + - -0.504062 + - 0.126375 + - - -0.929204 + - 1.185753 + - -0.30684 + - - 0.507333 + - 1.274284 + - 0.186475 + - - 0.233712 + - -1.582235 + - -1.213662 + - - 0.360847 + - -2.022403 + - 0.492836 + - - -0.99023 + - 1.329247 + - -1.38641 + - - -1.593124 + - 1.899512 + - 0.175116 + - - 0.526602 + - 1.48214 + - 1.260675 + - - 1.099092 + - 2.042374 + - -0.311734 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.20598128105128 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.363981 + - -0.260444 + - -0.091058 + - - 1.174038 + - -0.077611 + - -0.030414 + - - 0.14125 + - -1.202977 + - -0.184448 + - - -1.505083 + - -0.501139 + - 0.103846 + - - -0.928224 + - 1.184455 + - -0.316226 + - - 0.510609 + - 1.272115 + - 0.208663 + - - 0.225639 + - -1.617775 + - -1.181077 + - - 0.354436 + - -1.988174 + - 0.527198 + - - -0.959877 + - 1.328668 + - -1.387005 + - - -1.580695 + - 1.902868 + - 0.155397 + - - 0.498965 + - 1.447726 + - 1.280161 + - - 1.088264 + - 2.053923 + - -0.263959 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.21027268773461 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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- 0.146933 + - -1.214913 + - -0.186005 + - - -1.511918 + - -0.507423 + - 0.08688 + - - -0.93043 + - 1.197286 + - -0.311862 + - - 0.507002 + - 1.275773 + - 0.193322 + - - 0.249585 + - -1.637631 + - -1.191029 + - - 0.351667 + - -2.008338 + - 0.535502 + - - -0.987626 + - 1.364039 + - -1.391077 + - - -1.59982 + - 1.901599 + - 0.182875 + - - 0.517909 + - 1.462767 + - 1.274693 + - - 1.101401 + - 2.058621 + - -0.284775 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.530509139634624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.362776 + - -0.267943 + - -0.06456 + - - 1.175823 + - -0.082203 + - -0.022887 + - - 0.146933 + - -1.214913 + - -0.186005 + - - -1.511918 + - -0.507423 + - 0.08688 + - - -0.93043 + - 1.197286 + - -0.311862 + - - 0.507002 + - 1.275773 + - 0.193322 + - - 0.249585 + - -1.637631 + - -1.191029 + - - 0.351667 + - -2.008338 + - 0.535502 + - - -0.987626 + - 1.364039 + - -1.391077 + - - -1.59982 + - 1.901599 + - 0.182875 + - - 0.517909 + - 1.462767 + - 1.274693 + - - 1.101401 + - 2.058621 + - -0.284775 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.96234647626983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.362185 + - -0.273699 + - -0.020881 + - - 1.17446 + - -0.084141 + - -0.008787 + - - 0.147112 + - -1.212242 + - -0.192167 + - - -1.511276 + - -0.50921 + - 0.111065 + - - -0.93198 + - 1.193676 + - -0.308673 + - - 0.507649 + - 1.276833 + - 0.188737 + - - 0.240109 + - -1.605515 + - -1.208845 + - - 0.358596 + - -2.020594 + - 0.508015 + - - -0.993876 + - 1.34546 + - -1.388379 + - - -1.598116 + - 1.902234 + - 0.181465 + - - 0.526379 + - 1.48095 + - 1.265403 + - - 1.102061 + - 2.047882 + - -0.305874 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.943232429658615 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3500143355 + - -0.2784611518 + - 0.020357488 + - - 1.1651920817 + - -0.0832727152 + - 0.0108429246 + - - 0.1398710659 + - -1.1957207104 + - -0.1906093656 + - - -1.4857615368 + - -0.4949230252 + - 0.164990769 + - - -0.9243722001 + - 1.1723234954 + - -0.3061176164 + - - 0.5086711072 + - 1.2746263875 + - 0.1911138969 + - - 0.214351044 + - -1.5473692552 + - -1.222320127 + - - 0.3659005826 + - -2.0287412538 + - 0.4713893788 + - - -0.9798331708 + - 1.2904279494 + - -1.3890708916 + - - -1.5896199606 + - 1.8986988174 + - 0.1542866793 + - - 0.5224932795 + - 1.4888666403 + - 1.2635463293 + - - 1.1026058027 + - 2.0368359741 + - -0.3119226137 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.274079545962856 + value: -32.40523799633993 class: ThermoData xyz_dict: coords: @@ -87,6 +1049,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.220470245130535 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.349334 + - -0.27496 + - -0.005479 + - - 1.166494 + - -0.082685 + - -0.001674 + - - 0.141852 + - -1.199498 + - -0.191939 + - - -1.491472 + - -0.499227 + - 0.125853 + - - -0.927064 + - 1.17848 + - -0.306025 + - - 0.507219 + - 1.272691 + - 0.186712 + - - 0.231905 + - -1.574576 + - -1.214233 + - - 0.35838 + - -2.01842 + - 0.491643 + - - -0.987154 + - 1.323502 + - -1.385544 + - - -1.589894 + - 1.894115 + - 0.17527 + - - 0.527426 + - 1.481537 + - 1.260423 + - - 1.096275 + - 2.040677 + - -0.313929 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index cf739d1871..df0a4f3094 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -3,13 +3,325 @@ adjacency_list: | 1 H u0 p0 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.081263220359609 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.370931658 + - - 0.0 + - 0.0 + - -0.370931658 + isotopes: + - 1 + - 1 + symbols: + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.010066131029286067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.370931658 + - - 0.0 + - 0.0 + - -0.370931658 + isotopes: + - 1 + - 1 + symbols: + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.5090509328796105 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.370931658 + - - 0.0 + - 0.0 + - -0.370931658 + isotopes: + - 1 + - 1 + symbols: + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.47236174775511974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.370931658 + - - 0.0 + - 0.0 + - -0.370931658 + isotopes: + - 1 + - 1 + symbols: + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.1991874131397684 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.378915 + - - 0.0 + - 0.0 + - -0.378915 + isotopes: + - 1 + - 1 + symbols: + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.2420633723751804 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.372078 + - - 0.0 + - 0.0 + - -0.372078 + isotopes: + - 1 + - 1 + symbols: + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.9098339062614058 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.371989 + - - 0.0 + - 0.0 + - -0.371989 + isotopes: + - 1 + - 1 + symbols: + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.2970955806112863 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.367412 + - - 0.0 + - 0.0 + - -0.367412 + isotopes: + - 1 + - 1 + symbols: + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.8236493535606274 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.372087 + - - 0.0 + - 0.0 + - -0.372087 + isotopes: + - 1 + - 1 + symbols: + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.403737499113599 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.371395 + - - 0.0 + - 0.0 + - -0.371395 + isotopes: + - 1 + - 1 + symbols: + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.678493164962506 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.371395 + - - 0.0 + - 0.0 + - -0.371395 + isotopes: + - 1 + - 1 + symbols: + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7153824850415809 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.372087 + - - 0.0 + - 0.0 + - -0.372087 + isotopes: + - 1 + - 1 + symbols: + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.3322563608529926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3708992199 + - - 0.0 + - 0.0 + - -0.3708992199 + isotopes: + - 1 + - 1 + symbols: + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.3532226208469873 + value: 0.4548842455328711 class: ThermoData xyz_dict: coords: @@ -27,6 +339,30 @@ calculated_data: symbols: - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.11140420252333533 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.372078 + - - 0.0 + - 0.0 + - -0.372078 + isotopes: + - 1 + - 1 + symbols: + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dilithium Oxide.yml b/input/reference_sets/main/Dilithium Oxide.yml new file mode 100644 index 0000000000..78de91a980 --- /dev/null +++ b/input/reference_sets/main/Dilithium Oxide.yml @@ -0,0 +1,114 @@ +RMG_version: 3.1.0 +adjacency_list: | + 1 Li u0 p0 c0 {2,S} + 2 O u0 p2 c0 {1,S} {3,S} + 3 Li u0 p0 c0 {2,S} +calculated_data: + # ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) + # : class: CalculatedDataEntry + # thermo_data: + # H298: + # class: ScalarQuantity + # units: kcal/mol + # value: -35.983204118464926 + # class: ThermoData + # xyz_dict: + # coords: + # class: np_array + # object: + # - - -0.0 + # - -0.0002298 + # - 1.61588839 + # - - 0.0 + # - 0.00017235 + # - -3.0e-08 + # - - -0.0 + # - -0.0002298 + # - -1.61588831 + # isotopes: + # - 7 + # - 16 + # - 7 + # symbols: + # - Li + # - O + # - Li + # LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + # class: CalculatedDataEntry + # thermo_data: + # H298: + # class: ScalarQuantity + # units: kcal/mol + # value: -31.34597418576132 + # class: ThermoData + # xyz_dict: + # coords: + # class: np_array + # object: + # - - 0.0 + # - -0.0002411 + # - 1.61588149 + # - - 0.0 + # - 0.00016106 + # - -6.93e-06 + # - - 0.0 + # - -0.00024108 + # - -1.61589521 + # isotopes: + # - 7 + # - 16 + # - 7 + # symbols: + # - Li + # - O + # - Li +charge: 0 +class: ReferenceSpecies +datetime: 2021-09-25 15:51 +default_xyz_chemistry: + basis: def2tzvp + class: LevelOfTheory + method: wb97xd3 + software: qchem +formula: Li2O +inchi: InChI=1/2Li.O/rLi2O/c1-3-2 +inchi_key: XZIUWXMPQBQHMC-UHFFFAOYSA-N +index: 429 +label: Dilithium Oxide +molecular_weight: + class: ScalarQuantity + units: amu + value: 29.881401626166074 +multiplicity: 1 +preferred_reference: CCCBDB +reference_data: + CCCBDB: + class: ReferenceDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kJ/mol + value: -166.94 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.606 + - - 0.0 + - 0.0 + - -1.606 + isotopes: + - 16 + - 7 + - 7 + symbols: + - O + - Li + - Li +smiles: '[Li]O[Li]' diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index dc7aeffa21..7d7c043118 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -14,13 +14,566 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.72452558788034 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7817025849 + - -0.5704662138 + - 0.2363904747 + - - -0.9668013318 + - 0.1688782986 + - -0.6564843394 + - - 2.014e-06 + - 0.9350844152 + - -3.781e-07 + - - 0.9668002646 + - 0.168876859 + - 0.6564865016 + - - 1.7817018891 + - -0.570467764 + - -0.2363920428 + - - -2.5357574306 + - -1.0745747422 + - -0.3630145478 + - - -2.2755903713 + - 0.0956816476 + - 0.9522718885 + - - -1.2010393743 + - -1.3114926693 + - 0.7899425879 + - - -0.4578735805 + - 1.5569215081 + - 0.7758209425 + - - 0.4578865987 + - 1.556911092 + - -0.7758236942 + - - 1.2010113507 + - -1.3114128548 + - -0.7900240814 + - - 2.2756780317 + - 0.0956950116 + - -0.9521997558 + - - 2.5356854041 + - -1.074672878 + - 0.3630210399 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -79.74257497124152 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7817025849 + - -0.5704662138 + - 0.2363904747 + - - -0.9668013318 + - 0.1688782986 + - -0.6564843394 + - - 2.014e-06 + - 0.9350844152 + - -3.781e-07 + - - 0.9668002646 + - 0.168876859 + - 0.6564865016 + - - 1.7817018891 + - -0.570467764 + - -0.2363920428 + - - -2.5357574306 + - -1.0745747422 + - -0.3630145478 + - - -2.2755903713 + - 0.0956816476 + - 0.9522718885 + - - -1.2010393743 + - -1.3114926693 + - 0.7899425879 + - - -0.4578735805 + - 1.5569215081 + - 0.7758209425 + - - 0.4578865987 + - 1.556911092 + - -0.7758236942 + - - 1.2010113507 + - -1.3114128548 + - -0.7900240814 + - - 2.2756780317 + - 0.0956950116 + - -0.9521997558 + - - 2.5356854041 + - -1.074672878 + - 0.3630210399 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -82.87264015666011 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7817025849 + - -0.5704662138 + - 0.2363904747 + - - -0.9668013318 + - 0.1688782986 + - -0.6564843394 + - - 2.014e-06 + - 0.9350844152 + - -3.781e-07 + - - 0.9668002646 + - 0.168876859 + - 0.6564865016 + - - 1.7817018891 + - -0.570467764 + - -0.2363920428 + - - -2.5357574306 + - -1.0745747422 + - -0.3630145478 + - - -2.2755903713 + - 0.0956816476 + - 0.9522718885 + - - -1.2010393743 + - -1.3114926693 + - 0.7899425879 + - - -0.4578735805 + - 1.5569215081 + - 0.7758209425 + - - 0.4578865987 + - 1.556911092 + - -0.7758236942 + - - 1.2010113507 + - -1.3114128548 + - -0.7900240814 + - - 2.2756780317 + - 0.0956950116 + - -0.9521997558 + - - 2.5356854041 + - -1.074672878 + - 0.3630210399 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -82.46125459912598 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7817025849 + - -0.5704662138 + - 0.2363904747 + - - -0.9668013318 + - 0.1688782986 + - -0.6564843394 + - - 2.014e-06 + - 0.9350844152 + - -3.781e-07 + - - 0.9668002646 + - 0.168876859 + - 0.6564865016 + - - 1.7817018891 + - -0.570467764 + - -0.2363920428 + - - -2.5357574306 + - -1.0745747422 + - -0.3630145478 + - - -2.2755903713 + - 0.0956816476 + - 0.9522718885 + - - -1.2010393743 + - -1.3114926693 + - 0.7899425879 + - - -0.4578735805 + - 1.5569215081 + - 0.7758209425 + - - 0.4578865987 + - 1.556911092 + - -0.7758236942 + - - 1.2010113507 + - -1.3114128548 + - -0.7900240814 + - - 2.2756780317 + - 0.0956950116 + - -0.9521997558 + - - 2.5356854041 + - -1.074672878 + - 0.3630210399 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.42499154755689 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.785273 + - -0.566106 + - 0.240078 + - - -0.973813 + - 0.171472 + - -0.635015 + - - 8.0e-06 + - 0.930175 + - 1.4e-05 + - - 0.973818 + - 0.171441 + - 0.635022 + - - 1.785267 + - -0.566125 + - -0.240091 + - - -2.514581 + - -1.116949 + - -0.367875 + - - -2.332959 + - 0.096752 + - 0.937237 + - - -1.198516 + - -1.283939 + - 0.838042 + - - -0.44236 + - 1.566205 + - 0.789615 + - - 0.442384 + - 1.566221 + - -0.789569 + - - 1.198499 + - -1.283933 + - -0.838074 + - - 2.332963 + - 0.096743 + - -0.937232 + - - 2.514567 + - -1.116996 + - 0.367846 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.24423467819611 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.832583 + - -0.560385 + - 0.261401 + - - -0.986031 + - 0.141451 + - -0.641678 + - - 7.0e-06 + - 0.90749 + - 1.4e-05 + - - 0.986035 + - 0.141418 + - 0.641685 + - - 1.832577 + - -0.560404 + - -0.261415 + - - -2.541636 + - -1.124857 + - -0.343656 + - - -2.38557 + - 0.138035 + - 0.904599 + - - -1.262927 + - -1.248153 + - 0.894101 + - - -0.437478 + - 1.532686 + - 0.787907 + - - 0.437502 + - 1.532703 + - -0.787861 + - - 1.26291 + - -1.248145 + - -0.894135 + - - 2.385574 + - 0.138026 + - -0.904592 + - - 2.541621 + - -1.124904 + - 0.343626 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -82.9576134852223 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7818362366 + - -0.5687302191 + - 0.2363641812 + - - -0.9657865675 + - 0.1674116424 + - -0.6574268092 + - - 4.79e-07 + - 0.9335948763 + - -4.53104e-05 + - - 0.9658348554 + - 0.1675366267 + - 0.6574096957 + - - 1.7818018051 + - -0.5687920415 + - -0.2363062969 + - - -2.5299183165 + - -1.0818516296 + - -0.3631536195 + - - -2.2837164839 + - 0.1002278455 + - 0.94434008 + - - -1.2003338037 + - -1.3019434514 + - 0.7995065358 + - - -0.4584203796 + - 1.5557411866 + - 0.7755898571 + - - 0.4584012721 + - 1.5556767994 + - -0.7757433017 + - - 1.2003140578 + - -1.302393054 + - -0.7989581894 + - - 2.2832961273 + - 0.09998481 + - -0.9447277429 + - - 2.5301949379 + - -1.0814643535 + - 0.3632078449 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -84.40394376987109 + value: -83.38456971578078 class: ThermoData xyz_dict: coords: @@ -93,6 +646,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -79.65918133349558 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.787564 + - -0.568303 + - 0.23661 + - - -0.973087 + - 0.171911 + - -0.644383 + - - 7.0e-06 + - 0.931524 + - 1.3e-05 + - - 0.97309 + - 0.17188 + - 0.64439 + - - 1.787558 + - -0.568321 + - -0.236623 + - - -2.538911 + - -1.071654 + - -0.369126 + - - -2.28931 + - 0.091633 + - 0.955231 + - - -1.209836 + - -1.31347 + - 0.790647 + - - -0.446353 + - 1.556643 + - 0.782132 + - - 0.446376 + - 1.556656 + - -0.782091 + - - 1.209819 + - -1.313461 + - -0.790684 + - - 2.289318 + - 0.091628 + - -0.955222 + - - 2.538893 + - -1.071704 + - 0.369101 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index 9444d15f37..fc0fa34404 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -11,13 +11,781 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.236241537121834 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8067545033 + - -0.8040430241 + - 0.37758167 + - - 0.8958936689 + - 0.5002278871 + - -0.483701498 + - - -0.8958874907 + - 0.500208379 + - 0.4837123755 + - - -1.8067626081 + - -0.8040224939 + - -0.3775990024 + - - 2.7955191369 + - -0.8440743976 + - -0.0805363366 + - - 1.3196663289 + - -1.7686734993 + - 0.2518827714 + - - 1.9057628145 + - -0.5665937906 + - 1.4340481878 + - - -1.9057465731 + - -0.5665612638 + - -1.4340641578 + - - -1.3197123078 + - -1.7686700914 + - -0.2518987515 + - - -2.7955396215 + - -0.8440141066 + - 0.0804982402 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.0805783806757745 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8067545033 + - -0.8040430241 + - 0.37758167 + - - 0.8958936689 + - 0.5002278871 + - -0.483701498 + - - -0.8958874907 + - 0.500208379 + - 0.4837123755 + - - -1.8067626081 + - -0.8040224939 + - -0.3775990024 + - - 2.7955191369 + - -0.8440743976 + - -0.0805363366 + - - 1.3196663289 + - -1.7686734993 + - 0.2518827714 + - - 1.9057628145 + - -0.5665937906 + - 1.4340481878 + - - -1.9057465731 + - -0.5665612638 + - -1.4340641578 + - - -1.3197123078 + - -1.7686700914 + - -0.2518987515 + - - -2.7955396215 + - -0.8440141066 + - 0.0804982402 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.329798565358436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8067545033 + - -0.8040430241 + - 0.37758167 + - - 0.8958936689 + - 0.5002278871 + - -0.483701498 + - - -0.8958874907 + - 0.500208379 + - 0.4837123755 + - - -1.8067626081 + - -0.8040224939 + - -0.3775990024 + - - 2.7955191369 + - -0.8440743976 + - -0.0805363366 + - - 1.3196663289 + - -1.7686734993 + - 0.2518827714 + - - 1.9057628145 + - -0.5665937906 + - 1.4340481878 + - - -1.9057465731 + - -0.5665612638 + - -1.4340641578 + - - -1.3197123078 + - -1.7686700914 + - -0.2518987515 + - - -2.7955396215 + - -0.8440141066 + - 0.0804982402 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.531234650083869 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8067545033 + - -0.8040430241 + - 0.37758167 + - - 0.8958936689 + - 0.5002278871 + - -0.483701498 + - - -0.8958874907 + - 0.500208379 + - 0.4837123755 + - - -1.8067626081 + - -0.8040224939 + - -0.3775990024 + - - 2.7955191369 + - -0.8440743976 + - -0.0805363366 + - - 1.3196663289 + - -1.7686734993 + - 0.2518827714 + - - 1.9057628145 + - -0.5665937906 + - 1.4340481878 + - - -1.9057465731 + - -0.5665612638 + - -1.4340641578 + - - -1.3197123078 + - -1.7686700914 + - -0.2518987515 + - - -2.7955396215 + - -0.8440141066 + - 0.0804982402 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.5462218035667968 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.824 + - -0.803779 + - 0.377765 + - - 0.897598 + - 0.491859 + - -0.479731 + - - -0.897592 + - 0.491867 + - 0.479727 + - - -1.824012 + - -0.803749 + - -0.377782 + - - 2.818224 + - -0.817826 + - -0.071373 + - - 1.358446 + - -1.777941 + - 0.237821 + - - 1.909394 + - -0.575492 + - 1.43821 + - - -1.909402 + - -0.57545 + - -1.438225 + - - -1.358472 + - -1.777919 + - -0.237847 + - - -2.818236 + - -0.817786 + - 0.071356 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.22672159371872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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- 1.824 + - -0.803779 + - 0.377765 + - - 0.897598 + - 0.491859 + - -0.479731 + - - -0.897592 + - 0.491867 + - 0.479727 + - - -1.824012 + - -0.803749 + - -0.377782 + - - 2.818224 + - -0.817826 + - -0.071373 + - - 1.358446 + - -1.777941 + - 0.237821 + - - 1.909394 + - -0.575492 + - 1.43821 + - - -1.909402 + - -0.57545 + - -1.438225 + - - -1.358472 + - -1.777919 + - -0.237847 + - - -2.818236 + - -0.817786 + - 0.071356 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index 954ddb1657..10140bac42 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -13,13 +13,975 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? 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- 0.533592 + - 1.704188 + - -0.234807 + - - 0.020684 + - 0.503314 + - 0.361046 + - - 0.761707 + - -0.766277 + - -0.346956 + - - 2.127041 + - -0.929491 + - 0.028872 + - - -1.380395 + - 0.241251 + - -0.37681 + - - -2.135289 + - -0.878111 + - 0.085344 + - - 2.439034 + - -1.894099 + - -0.36418 + - - 2.740626 + - -0.138198 + - -0.404019 + - - 2.241724 + - -0.930657 + - 1.117068 + - - -2.12003 + - -0.941082 + - 1.176775 + - - -3.156147 + - -0.715484 + - -0.251316 + - - -1.742507 + - -1.801061 + - -0.341914 + isotopes: + - 16 + - 32 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - S + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index 5420182ac9..616f803098 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -10,13 +10,780 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.240131136625855 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1648399778 + - -0.1963291348 + - 8.82e-08 + - - 3.92e-08 + - 0.5932172011 + - 1.658e-06 + - - -1.1648400562 + - -0.196329102 + - 2.3e-07 + - - 1.2130694207 + - -0.8357967336 + - 0.8898891369 + - - 2.0191584334 + - 0.4770980208 + - -0.0002839333 + - - 1.2127997654 + - -0.836195296 + - -0.8896163876 + - - -1.2128438819 + - -0.8361457992 + - 0.8896500682 + - - -1.2130249632 + - -0.8358462889 + - -0.8898555059 + - - -2.0191586184 + - 0.4770979087 + - 0.0002014485 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.00807178820139 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1648399778 + - -0.1963291348 + - 8.82e-08 + - - 3.92e-08 + - 0.5932172011 + - 1.658e-06 + - - -1.1648400562 + - -0.196329102 + - 2.3e-07 + - - 1.2130694207 + - -0.8357967336 + - 0.8898891369 + - - 2.0191584334 + - 0.4770980208 + - -0.0002839333 + - - 1.2127997654 + - -0.836195296 + - -0.8896163876 + - - -1.2128438819 + - -0.8361457992 + - 0.8896500682 + - - -1.2130249632 + - -0.8358462889 + - -0.8898555059 + - - -2.0191586184 + - 0.4770979087 + - 0.0002014485 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.69751110145528 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.163243 + - -0.191398 + - -4.9e-05 + - - 0.0 + - 0.573906 + - -2.6e-05 + - - -1.163243 + - -0.191398 + - 4.3e-05 + - - 1.233495 + - -0.84187 + - 0.89531 + - - 2.022019 + - 0.493624 + - -0.000103 + - - 1.233425 + - -0.841922 + - -0.895375 + - - -1.233424 + - -0.841869 + - 0.895408 + - - -1.233495 + - -0.841923 + - -0.895277 + - - -2.022019 + - 0.493623 + - 5.7e-05 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.97581141329722 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.163897 + - -0.195629 + - -5.0e-05 + - - 0.0 + - 0.58295 + - -2.5e-05 + - - -1.163897 + - -0.195629 + - 4.4e-05 + - - 1.219236 + - -0.83687 + - 0.890358 + - - 2.015483 + - 0.483331 + - -0.000104 + - - 1.219163 + - -0.836922 + - -0.890423 + - - -1.219164 + - -0.83687 + - 0.890455 + - - -1.219234 + - -0.836923 + - -0.890325 + - - -2.015483 + - 0.483331 + - 5.7e-05 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.143621321497214 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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value: -43.904520292791766 + value: -43.718070156819984 class: ThermoData xyz_dict: coords: @@ -69,6 +836,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.158262701834865 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.163897 + - -0.195629 + - -5.0e-05 + - - 0.0 + - 0.58295 + - -2.5e-05 + - - -1.163897 + - -0.195629 + - 4.4e-05 + - - 1.219236 + - -0.83687 + - 0.890358 + - - 2.015483 + - 0.483331 + - -0.000104 + - - 1.219163 + - -0.836922 + - -0.890423 + - - -1.219164 + - -0.83687 + - 0.890455 + - - -1.219234 + - -0.836923 + - -0.890325 + - - -2.015483 + - 0.483331 + - 5.7e-05 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index 0c048e8a2c..4bc7180d52 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -14,13 +14,1040 @@ adjacency_list: | 12 H u0 p0 c0 {7,S} 13 H u0 p0 c0 {7,S} calculated_data: + ? 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H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -160.67382542462263 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9148734024 + - -1.1496382038 + - -0.0352610178 + - - -0.923607018 + - -0.4345190701 + - -0.8026464723 + - - 5.1467e-06 + - 0.558328096 + - -1.35e-07 + - - -0.7643376411 + - 1.2366725496 + - 0.9835542532 + - - 0.7643673498 + - 1.2366479139 + - -0.9835566005 + - - 0.9235803286 + - -0.4345368102 + - 0.8026395958 + - - 1.9148606894 + - -1.1496547974 + - 0.0352680098 + - - -2.4324669094 + - -1.7775547791 + - -0.7530249204 + - - -2.6014901707 + - -0.4465549612 + - 0.4288294855 + - - -1.4310249924 + - -1.7616729038 + - 0.7250568528 + - - 2.6014790738 + - -0.4465675928 + - -0.4288135086 + - - 2.4324477266 + - -1.7775655313 + - 0.7530412095 + - - 1.4310250481 + - -1.7616924268 + - -0.7250551196 + isotopes: + - 12 + - 16 + - 32 + - 16 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - S + - O + - O + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -162.95610785960284 + value: -159.575520641832 class: ThermoData xyz_dict: coords: @@ -93,6 +1120,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -153.58338608149805 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.919089 + - -1.15157 + - -0.03836 + - - -0.9353 + - -0.423866 + - -0.788221 + - - 3.0e-06 + - 0.564188 + - 3.0e-06 + - - -0.743312 + - 1.242692 + - 0.993998 + - - 0.743325 + - 1.242687 + - -0.993992 + - - 0.935298 + - -0.423875 + - 0.788226 + - - 1.919078 + - -1.15159 + - 0.038364 + - - -2.444862 + - -1.758895 + - -0.769646 + - - -2.604456 + - -0.461221 + - 0.449769 + - - -1.435965 + - -1.788938 + - 0.703135 + - - 2.604449 + - -0.461249 + - -0.44977 + - - 2.444848 + - -1.758916 + - 0.769651 + - - 1.435946 + - -1.788958 + - -0.703126 + isotopes: + - 12 + - 16 + - 32 + - 16 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - S + - O + - O + - O + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index 6b8e02651b..c9f05a1b7d 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -10,13 +10,780 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.145045115320203 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3665266809 + - -0.5118550718 + - -3.4273e-06 + - - -3.34e-08 + - 0.6607762168 + - -2.4457e-06 + - - -1.3665266741 + - -0.5118550288 + - -4.7681e-06 + - - 1.342794231 + - -1.1392705378 + - 0.8906079107 + - - 2.2908139625 + - 0.0628686348 + - 0.0004745026 + - - 1.3433527425 + - -1.1386771699 + - -0.8910461939 + - - -1.3434875571 + - -1.1385230611 + - -0.8911597494 + - - -2.2908141959 + - 0.0628677794 + - 0.0007177393 + - - -1.3426586898 + - -1.1394245101 + - 0.8904940941 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.921009320607244 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3665266809 + - -0.5118550718 + - -3.4273e-06 + - - -3.34e-08 + - 0.6607762168 + - -2.4457e-06 + - - -1.3665266741 + - -0.5118550288 + - -4.7681e-06 + - - 1.342794231 + - -1.1392705378 + - 0.8906079107 + - - 2.2908139625 + - 0.0628686348 + - 0.0004745026 + - - 1.3433527425 + - -1.1386771699 + - -0.8910461939 + - - -1.3434875571 + - -1.1385230611 + - -0.8911597494 + - - -2.2908141959 + - 0.0628677794 + - 0.0007177393 + - - -1.3426586898 + - -1.1394245101 + - 0.8904940941 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.741889909171562 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3665266809 + - -0.5118550718 + - -3.4273e-06 + - - -3.34e-08 + - 0.6607762168 + - -2.4457e-06 + - - -1.3665266741 + - -0.5118550288 + - -4.7681e-06 + - - 1.342794231 + - -1.1392705378 + - 0.8906079107 + - - 2.2908139625 + - 0.0628686348 + - 0.0004745026 + - - 1.3433527425 + - -1.1386771699 + - -0.8910461939 + - - -1.3434875571 + - -1.1385230611 + - -0.8911597494 + - - -2.2908141959 + - 0.0628677794 + - 0.0007177393 + - - -1.3426586898 + - -1.1394245101 + - 0.8904940941 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.278608098375049 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3665266809 + - -0.5118550718 + - -3.4273e-06 + - - -3.34e-08 + - 0.6607762168 + - -2.4457e-06 + - - -1.3665266741 + - -0.5118550288 + - -4.7681e-06 + - - 1.342794231 + - -1.1392705378 + - 0.8906079107 + - - 2.2908139625 + - 0.0628686348 + - 0.0004745026 + - - 1.3433527425 + - -1.1386771699 + - -0.8910461939 + - - -1.3434875571 + - -1.1385230611 + - -0.8911597494 + - - -2.2908141959 + - 0.0628677794 + - 0.0007177393 + - - -1.3426586898 + - -1.1394245101 + - 0.8904940941 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.843768533208493 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.380594 + - -0.511306 + - -1.0e-05 + - - 0.0 + - 0.655474 + - 0.000495 + - - -1.380594 + - -0.511306 + - 4.5e-05 + - - 1.37101 + - -1.147178 + - 0.898132 + - - 2.306059 + - 0.080657 + - 0.000204 + - - 1.370964 + - -1.146455 + - -0.898663 + - - -1.370999 + - -1.146456 + - -0.898608 + - - -2.30606 + - 0.080656 + - 0.000294 + - - -1.370976 + - -1.147178 + - 0.898187 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.715612737476362 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.372226 + - -0.512478 + - -1.1e-05 + - - 0.0 + - 0.652397 + - 0.000484 + - - -1.372226 + - -0.512478 + - 4.4e-05 + - - 1.354162 + - -1.140756 + - 0.89123 + - - 2.292212 + - 0.07053 + - 0.000205 + - - 1.354127 + - -1.14004 + - -0.891755 + - - -1.354161 + - -1.140041 + - -0.8917 + - - -2.292213 + - 0.07053 + - 0.000295 + - - -1.354127 + - -1.140756 + - 0.891284 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.1035396182025945 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.380536 + - -0.513904 + - -1.1e-05 + - - 0.0 + - 0.65848 + - 0.000497 + - - -1.380535 + - -0.513904 + - 4.3e-05 + - - 1.361846 + - -1.141907 + - 0.891383 + - - 2.299084 + - 0.071224 + - 0.000195 + - - 1.361793 + - -1.141198 + - -0.891903 + - - -1.361829 + - -1.141196 + - -0.891851 + - - -2.299084 + - 0.071223 + - 0.000288 + - - -1.361808 + - -1.14191 + - 0.891435 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.69322662919792 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.382974 + - -0.513425 + - -1.1e-05 + - - -0.0 + - 0.658459 + - 0.000483 + - - -1.382974 + - -0.513426 + - 4.3e-05 + - - 1.361241 + - -1.137019 + - 0.88391 + - - 2.299866 + - 0.060983 + - 0.000201 + - - 1.361207 + - -1.136313 + - -0.884429 + - - -1.361242 + - -1.136313 + - -0.884376 + - - -2.299866 + - 0.060982 + - 0.000291 + - - -1.361206 + - -1.137019 + - 0.883964 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.384305440936334 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.391937 + - -0.516555 + - -1.2e-05 + - - -0.0 + - 0.656663 + - 0.000514 + - - -1.391937 + - -0.516555 + - 4.6e-05 + - - 1.378667 + - -1.143437 + - 0.893788 + - - 2.306446 + - 0.077824 + - 0.000194 + - - 1.378599 + - -1.142709 + - -0.894321 + - - -1.378626 + - -1.14272 + - -0.894256 + - - -2.306446 + - 0.077824 + - 0.000274 + - - -1.378639 + - -1.143427 + - 0.893853 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.60705451992822 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.389849 + - -0.515163 + - -1.1e-05 + - - -0.0 + - 0.658197 + - 0.000491 + - - -1.389849 + - -0.515164 + - 4.3e-05 + - - 1.374658 + - -1.144169 + - 0.893952 + - - 2.307131 + - 0.077138 + - 0.000205 + - - 1.374617 + - -1.14345 + - -0.894479 + - - -1.374652 + - -1.143451 + - -0.894425 + - - -2.307131 + - 0.077138 + - 0.000295 + - - -1.374623 + - -1.144169 + - 0.894006 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.474235073593801 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.389849 + - -0.515163 + - -1.1e-05 + - - -0.0 + - 0.658197 + - 0.000491 + - - -1.389849 + - -0.515164 + - 4.3e-05 + - - 1.374658 + - -1.144169 + - 0.893952 + - - 2.307131 + - 0.077138 + - 0.000205 + - - 1.374617 + - -1.14345 + - -0.894479 + - - -1.374652 + - -1.143451 + - -0.894425 + - - -2.307131 + - 0.077138 + - 0.000295 + - - -1.374623 + - -1.144169 + - 0.894006 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.2057582301499 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.391957 + - -0.516543 + - -1.2e-05 + - - -0.0 + - 0.656658 + - 0.000491 + - - -1.391957 + - -0.516544 + - 4.3e-05 + - - 1.378657 + - -1.143431 + - 0.893778 + - - 2.306472 + - 0.077814 + - 0.000205 + - - 1.378616 + - -1.142714 + - -0.894305 + - - -1.37865 + - -1.142716 + - -0.894249 + - - -2.306472 + - 0.077814 + - 0.000294 + - - -1.378623 + - -1.14343 + - 0.893834 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.678367557862385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3660778067 + - -0.5119451874 + - -3.9658e-06 + - - -2.62e-08 + - 0.6609818063 + - -2.9584e-06 + - - -1.366077807 + - -0.5119451344 + - -5.295e-06 + - - 1.3428488808 + - -1.1398780928 + - 0.8904118628 + - - 2.2903487852 + - 0.0629191807 + - 0.0005264683 + - - 1.343465564 + - -1.1392242394 + - -0.8908950008 + - - -1.3436023832 + - -1.1390683257 + - -0.8910099393 + - - -2.2903490074 + - 0.0629183452 + - 0.0007728523 + - - -1.3427114181 + - -1.1400338373 + - 0.8902966562 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.907327444348962 + value: -9.883535744360577 class: ThermoData xyz_dict: coords: @@ -69,6 +836,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.7456641469601 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.372226 + - -0.512478 + - -1.1e-05 + - - 0.0 + - 0.652397 + - 0.000484 + - - -1.372226 + - -0.512478 + - 4.4e-05 + - - 1.354162 + - -1.140756 + - 0.89123 + - - 2.292212 + - 0.07053 + - 0.000205 + - - 1.354127 + - -1.14004 + - -0.891755 + - - -1.354161 + - -1.140041 + - -0.8917 + - - -2.292213 + - 0.07053 + - 0.000295 + - - -1.354127 + - -1.140756 + - 0.891284 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index 6a4f72584e..ea13c87ea5 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -11,13 +11,845 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.11532717702422 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3389227885 + - -0.7958086759 + - 0.1817811689 + - - -9.6864e-06 + - 0.2316583122 + - -0.4403485895 + - - -8.73335e-05 + - 1.4670823696 + - 0.3837136467 + - - 1.3390102333 + - -0.7956735169 + - 0.1817838424 + - - -2.2688096307 + - -0.2854189559 + - -0.0598268917 + - - -1.3137815543 + - -1.770373577 + - -0.3054517883 + - - -1.2363510088 + - -0.8915951329 + - 1.262510951 + - - 1.2364533246 + - -0.8914611372 + - 1.2625154984 + - - 1.313966553 + - -1.7702482733 + - -0.3054376947 + - - 2.2688512977 + - -0.2852017195 + - -0.0598318843 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.53906400051396 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3389227885 + - -0.7958086759 + - 0.1817811689 + - - -9.6864e-06 + - 0.2316583122 + - -0.4403485895 + - - -8.73335e-05 + - 1.4670823696 + - 0.3837136467 + - - 1.3390102333 + - -0.7956735169 + - 0.1817838424 + - - -2.2688096307 + - -0.2854189559 + - -0.0598268917 + - - -1.3137815543 + - -1.770373577 + - -0.3054517883 + - - -1.2363510088 + - -0.8915951329 + - 1.262510951 + - - 1.2364533246 + - -0.8914611372 + - 1.2625154984 + - - 1.313966553 + - -1.7702482733 + - -0.3054376947 + - - 2.2688512977 + - -0.2852017195 + - -0.0598318843 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.80647067748289 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3389227885 + - -0.7958086759 + - 0.1817811689 + - - -9.6864e-06 + - 0.2316583122 + - -0.4403485895 + - - -8.73335e-05 + - 1.4670823696 + - 0.3837136467 + - - 1.3390102333 + - -0.7956735169 + - 0.1817838424 + - - -2.2688096307 + - -0.2854189559 + - -0.0598268917 + - - -1.3137815543 + - -1.770373577 + - -0.3054517883 + - - -1.2363510088 + - -0.8915951329 + - 1.262510951 + - - 1.2364533246 + - -0.8914611372 + - 1.2625154984 + - - 1.313966553 + - -1.7702482733 + - -0.3054376947 + - - 2.2688512977 + - -0.2852017195 + - -0.0598318843 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.083182644574606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3389227885 + - -0.7958086759 + - 0.1817811689 + - - -9.6864e-06 + - 0.2316583122 + - -0.4403485895 + - - -8.73335e-05 + - 1.4670823696 + - 0.3837136467 + - - 1.3390102333 + - -0.7956735169 + - 0.1817838424 + - - -2.2688096307 + - -0.2854189559 + - -0.0598268917 + - - -1.3137815543 + - -1.770373577 + - -0.3054517883 + - - -1.2363510088 + - -0.8915951329 + - 1.262510951 + - - 1.2364533246 + - -0.8914611372 + - 1.2625154984 + - - 1.313966553 + - -1.7702482733 + - -0.3054376947 + - - 2.2688512977 + - -0.2852017195 + - -0.0598318843 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.953927782817367 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.358184 + - -0.801865 + - 0.179419 + - - -9.0e-06 + - 0.232113 + - -0.449287 + - - -7.2e-05 + - 1.475039 + - 0.384932 + - - 1.358271 + - -0.801727 + - 0.17942 + - - -2.286807 + - -0.265975 + - -0.056589 + - - -1.356142 + - -1.786316 + - -0.309687 + - - -1.252575 + - -0.893257 + - 1.269736 + - - 1.25267 + - -0.893132 + - 1.269737 + - - 1.35633 + - -1.786178 + - -0.309686 + - - 2.286839 + - -0.265743 + - -0.056586 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.738328199528656 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.34394 + - -0.796097 + - 0.183054 + - - -9.0e-06 + - 0.232366 + - -0.436828 + - - -7.2e-05 + - 1.467519 + - 0.374769 + - - 1.344026 + - -0.795961 + - 0.183055 + - - -2.271758 + - -0.280644 + - -0.059203 + - - -1.323164 + - -1.770141 + - -0.306458 + - - -1.247709 + - -0.896894 + - 1.264338 + - - 1.247804 + - -0.896767 + - 1.264339 + - - 1.32335 + - -1.770007 + - -0.306457 + - - 2.271792 + - -0.280413 + - -0.0592 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.16531378096211 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.353123 + - -0.799482 + - 0.183743 + - - -9.0e-06 + - 0.237796 + - -0.444352 + - - -7.3e-05 + - 1.480543 + - 0.375077 + - - 1.35321 + - -0.799344 + - 0.183745 + - - -2.279853 + - -0.281291 + - -0.05588 + - - -1.333478 + - -1.772935 + - -0.306836 + - - -1.251001 + - -0.899298 + - 1.26431 + - - 1.251096 + - -0.899171 + - 1.264312 + - - 1.333664 + - -1.772799 + - -0.306834 + - - 2.279887 + - -0.28106 + - -0.055877 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.80651914242453 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.337037 + - -0.792509 + - 0.180036 + - - -9.0e-06 + - 0.23412 + - -0.424247 + - - -7.4e-05 + - 1.494848 + - 0.370088 + - - 1.337123 + - -0.792373 + - 0.180038 + - - -2.271199 + - -0.300367 + - -0.057391 + - - -1.312383 + - -1.762461 + - -0.299972 + - - -1.268663 + - -0.902983 + - 1.255106 + - - 1.268759 + - -0.902854 + - 1.255108 + - - 1.312568 + - -1.762327 + - -0.29997 + - - 2.271235 + - -0.300136 + - -0.057388 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.93389940943234 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.362836 + - -0.802176 + - 0.179906 + - - -1.0e-05 + - 0.254479 + - -0.433096 + - - -7.3e-05 + - 1.488316 + - 0.41168 + - - 1.362922 + - -0.802037 + - 0.179908 + - - -2.291796 + - -0.297684 + - -0.086146 + - - -1.320417 + - -1.783084 + - -0.297747 + - - -1.282642 + - -0.882292 + - 1.265396 + - - 1.282735 + - -0.882162 + - 1.265397 + - - 1.320604 + - -1.782949 + - -0.297746 + - - 2.291831 + - -0.297451 + - -0.086143 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.60065239151739 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.357873 + - -0.800876 + - 0.183652 + - - -1.0e-05 + - 0.254817 + - -0.437328 + - - -7.4e-05 + - 1.499941 + - 0.381313 + - - 1.35796 + - -0.800737 + - 0.183654 + - - -2.290793 + - -0.293483 + - -0.068258 + - - -1.322555 + - -1.777884 + - -0.305172 + - - -1.269921 + - -0.898973 + - 1.268486 + - - 1.270016 + - -0.898845 + - 1.268487 + - - 1.322741 + - -1.77775 + - -0.305171 + - - 2.290829 + - -0.29325 + - -0.068255 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.92639570952035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.357873 + - -0.800876 + - 0.183652 + - - -1.0e-05 + - 0.254817 + - -0.437328 + - - -7.4e-05 + - 1.499941 + - 0.381313 + - - 1.35796 + - -0.800737 + - 0.183654 + - - -2.290793 + - -0.293483 + - -0.068258 + - - -1.322555 + - -1.777884 + - -0.305172 + - - -1.269921 + - -0.898973 + - 1.268486 + - - 1.270016 + - -0.898845 + - 1.268487 + - - 1.322741 + - -1.77775 + - -0.305171 + - - 2.290829 + - -0.29325 + - -0.068255 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.16819397291425 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.362837 + - -0.802174 + - 0.179894 + - - -1.0e-05 + - 0.254521 + - -0.433039 + - - -7.3e-05 + - 1.488305 + - 0.411811 + - - 1.362923 + - -0.802036 + - 0.179895 + - - -2.291796 + - -0.297677 + - -0.086146 + - - -1.320399 + - -1.783055 + - -0.297814 + - - -1.282657 + - -0.882345 + - 1.26538 + - - 1.28275 + - -0.882215 + - 1.265382 + - - 1.320586 + - -1.78292 + - -0.297812 + - - 2.291832 + - -0.297444 + - -0.086143 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.23530406347531 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3383507093 + - -0.7958266642 + - 0.1816632512 + - - -1.03867e-05 + - 0.2327308245 + - -0.4416745594 + - - -9.99021e-05 + - 1.4641494531 + - 0.3857038442 + - - 1.3384511443 + - -0.7956723323 + - 0.1816663997 + - - -2.2669847425 + - -0.2784941667 + - -0.0503422763 + - - -1.3234651175 + - -1.7681811941 + - -0.3103381836 + - - -1.2305960781 + - -0.8975389726 + - 1.2612612186 + - - 1.2307795905 + - -0.8972604014 + - 1.2612852168 + - - 1.3235812116 + - -1.7680911743 + - -0.3102121528 + - - 2.2670479303 + - -0.2783289286 + - -0.0504695313 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.60753450954112 + value: -34.99617039687037 class: ThermoData xyz_dict: coords: @@ -75,6 +907,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.1885087753771 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.34394 + - -0.796097 + - 0.183054 + - - -9.0e-06 + - 0.232366 + - -0.436828 + - - -7.2e-05 + - 1.467519 + - 0.374769 + - - 1.344026 + - -0.795961 + - 0.183055 + - - -2.271758 + - -0.280644 + - -0.059203 + - - -1.323164 + - -1.770141 + - -0.306458 + - - -1.247709 + - -0.896894 + - 1.264338 + - - 1.247804 + - -0.896767 + - 1.264339 + - - 1.32335 + - -1.770007 + - -0.306457 + - - 2.271792 + - -0.280413 + - -0.0592 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index 9812212b9f..ec916e8d55 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -11,13 +11,781 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.5007848940959962 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2062871683 + - -0.2236113867 + - 0.0201415408 + - - 3.678e-07 + - 0.5671221547 + - -0.1484960502 + - - -1.2062862461 + - -0.2236122579 + - 0.0201415628 + - - 2.0839867187 + - 0.4182630543 + - -0.0495585481 + - - 1.2464265781 + - -0.7678049169 + - 0.976064861 + - - 1.2697315837 + - -0.9612949682 + - -0.7822465919 + - - 2.1952e-06 + - 1.3351451938 + - 0.5092506405 + - - -1.2698698062 + - -0.9611221318 + - -0.7823958418 + - - -1.2463115367 + - -0.7680058455 + - 0.9759558008 + - - -2.0839738406 + - 0.4183063989 + - -0.0492965906 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.7124835533397917 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2062871683 + - -0.2236113867 + - 0.0201415408 + - - 3.678e-07 + - 0.5671221547 + - -0.1484960502 + - - -1.2062862461 + - -0.2236122579 + - 0.0201415628 + - - 2.0839867187 + - 0.4182630543 + - -0.0495585481 + - - 1.2464265781 + - -0.7678049169 + - 0.976064861 + - - 1.2697315837 + - -0.9612949682 + - -0.7822465919 + - - 2.1952e-06 + - 1.3351451938 + - 0.5092506405 + - - -1.2698698062 + - -0.9611221318 + - -0.7823958418 + - - -1.2463115367 + - -0.7680058455 + - 0.9759558008 + - - -2.0839738406 + - 0.4183063989 + - -0.0492965906 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.1235695504656342 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2062871683 + - -0.2236113867 + - 0.0201415408 + - - 3.678e-07 + - 0.5671221547 + - -0.1484960502 + - - -1.2062862461 + - -0.2236122579 + - 0.0201415628 + - - 2.0839867187 + - 0.4182630543 + - -0.0495585481 + - - 1.2464265781 + - -0.7678049169 + - 0.976064861 + - - 1.2697315837 + - -0.9612949682 + - -0.7822465919 + - - 2.1952e-06 + - 1.3351451938 + - 0.5092506405 + - - -1.2698698062 + - -0.9611221318 + - -0.7823958418 + - - -1.2463115367 + - -0.7680058455 + - 0.9759558008 + - - -2.0839738406 + - 0.4183063989 + - -0.0492965906 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.9193517555463013 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2062871683 + - -0.2236113867 + - 0.0201415408 + - - 3.678e-07 + - 0.5671221547 + - -0.1484960502 + - - -1.2062862461 + - -0.2236122579 + - 0.0201415628 + - - 2.0839867187 + - 0.4182630543 + - -0.0495585481 + - - 1.2464265781 + - -0.7678049169 + - 0.976064861 + - - 1.2697315837 + - -0.9612949682 + - -0.7822465919 + - - 2.1952e-06 + - 1.3351451938 + - 0.5092506405 + - - -1.2698698062 + - -0.9611221318 + - -0.7823958418 + - - -1.2463115367 + - -0.7680058455 + - 0.9759558008 + - - -2.0839738406 + - 0.4183063989 + - -0.0492965906 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.6262078726637496 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.209903 + - -0.219845 + - 0.020137 + - - -2.0e-06 + - 0.553247 + - -0.131638 + - - -1.209907 + - -0.219835 + - 0.020186 + - - 2.090771 + - 0.433492 + - -0.066656 + - - 1.285805 + - -0.771565 + - 0.983693 + - - 1.278613 + - -0.968697 + - -0.786347 + - - 1.4e-05 + - 1.333322 + - 0.519308 + - - -1.278656 + - -0.968687 + - -0.786296 + - - -1.285774 + - -0.771555 + - 0.983745 + - - -2.090774 + - 0.433508 + - -0.066571 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.7130188605455856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.206936 + - -0.222821 + - 0.020088 + - - -2.0e-06 + - 0.56111 + - -0.142136 + - - -1.20694 + - -0.222811 + - 0.020137 + - - 2.082272 + - 0.423357 + - -0.055676 + - - 1.258096 + - -0.767267 + - 0.977233 + - - 1.270102 + - -0.962186 + - -0.782189 + - - 1.4e-05 + - 1.330061 + - 0.512549 + - - -1.270145 + - -0.962176 + - -0.782138 + - - -1.258066 + - -0.767257 + - 0.977283 + - - -2.082275 + - 0.423373 + - -0.055591 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.6840395114505693 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.212108 + - -0.223816 + - 0.020417 + - - -2.0e-06 + - 0.56109 + - -0.14343 + - - -1.212112 + - -0.223806 + - 0.020466 + - - 2.085673 + - 0.425049 + - -0.053889 + - - 1.264853 + - -0.769732 + - 0.977212 + - - 1.277097 + - -0.96246 + - -0.782344 + - - 1.4e-05 + - 1.334165 + - 0.509961 + - - -1.27714 + - -0.96245 + - -0.782292 + - - -1.264822 + - -0.769721 + - 0.977264 + - - -2.085676 + - 0.425065 + - -0.053805 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.382540199517897 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.232714 + - -0.232378 + - 0.025786 + - - -2.0e-06 + - 0.551141 + - -0.093073 + - - -1.232718 + - -0.232369 + - 0.025836 + - - 2.088227 + - 0.423414 + - -0.075574 + - - 1.319739 + - -0.773457 + - 0.970015 + - - 1.268762 + - -0.957006 + - -0.778941 + - - 1.3e-05 + - 1.361057 + - 0.499823 + - - -1.268803 + - -0.956998 + - -0.77889 + - - -1.31971 + - -0.773447 + - 0.970069 + - - -2.088231 + - 0.423428 + - -0.075491 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.06329684611419 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.215444 + - -0.223227 + - 0.020111 + - - -2.0e-06 + - 0.563536 + - -0.146849 + - - -1.215449 + - -0.223217 + - 0.020161 + - - 2.089716 + - 0.427352 + - -0.060068 + - - 1.275552 + - -0.767992 + - 0.97994 + - - 1.28263 + - -0.964811 + - -0.782243 + - - 1.4e-05 + - 1.327157 + - 0.520692 + - - -1.282673 + - -0.964801 + - -0.782191 + - - -1.275522 + - -0.767982 + - 0.979992 + - - -2.089718 + - 0.427369 + - -0.059984 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.3370266424553315 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.212886 + - -0.222168 + - 0.019942 + - - -2.0e-06 + - 0.564154 + - -0.148358 + - - -1.212891 + - -0.222158 + - 0.019992 + - - 2.089666 + - 0.427841 + - -0.057427 + - - 1.271889 + - -0.768872 + - 0.979715 + - - 1.278721 + - -0.96613 + - -0.782854 + - - 1.4e-05 + - 1.327841 + - 0.518928 + - - -1.278763 + - -0.966119 + - -0.782801 + - - -1.271859 + - -0.768862 + - 0.979766 + - - -2.089668 + - 0.427858 + - -0.057342 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.1835412456858026 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.212886 + - -0.222168 + - 0.019942 + - - -2.0e-06 + - 0.564154 + - -0.148358 + - - -1.212891 + - -0.222158 + - 0.019992 + - - 2.089666 + - 0.427841 + - -0.057427 + - - 1.271889 + - -0.768872 + - 0.979715 + - - 1.278721 + - -0.96613 + - -0.782854 + - - 1.4e-05 + - 1.327841 + - 0.518928 + - - -1.278763 + - -0.966119 + - -0.782801 + - - -1.271859 + - -0.768862 + - 0.979766 + - - -2.089668 + - 0.427858 + - -0.057342 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.046912910724096 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2054489793 + - -0.2235950197 + - 0.0201454164 + - - 3.281e-07 + - 0.5681431876 + - -0.1489989036 + - - -1.2054481271 + - -0.2235957824 + - 0.0201454868 + - - 2.0838259516 + - 0.4175322375 + - -0.0503805868 + - - 1.2466443413 + - -0.7685012361 + - 0.9759437875 + - - 1.2681305871 + - -0.9618486271 + - -0.781935462 + - - 2.1819e-06 + - 1.3317636962 + - 0.5139882763 + - - -1.2682566314 + - -0.9616912937 + - -0.7820715383 + - - -1.2465395309 + - -0.7686841633 + - 0.9758445508 + - - -2.0838143095 + - 0.417571886 + - -0.0501421218 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.600253215761241 + value: -5.276910456925992 class: ThermoData xyz_dict: coords: @@ -75,6 +843,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.162000172912832 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.206936 + - -0.222821 + - 0.020088 + - - -2.0e-06 + - 0.56111 + - -0.142136 + - - -1.20694 + - -0.222811 + - 0.020137 + - - 2.082272 + - 0.423357 + - -0.055676 + - - 1.258096 + - -0.767267 + - 0.977233 + - - 1.270102 + - -0.962186 + - -0.782189 + - - 1.4e-05 + - 1.330061 + - 0.512549 + - - -1.270145 + - -0.962176 + - -0.782138 + - - -1.258066 + - -0.767257 + - 0.977283 + - - -2.082275 + - 0.423373 + - -0.055591 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dinitrogen dioxide.yml b/input/reference_sets/main/Dinitrogen dioxide.yml index 328376070a..173577c633 100644 --- a/input/reference_sets/main/Dinitrogen dioxide.yml +++ b/input/reference_sets/main/Dinitrogen dioxide.yml @@ -5,13 +5,183 @@ adjacency_list: | 3 N u0 p1 c0 {1,D} {4,S} 4 N u0 p1 c0 {2,D} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.59373413089298 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6662469432 + - -0.1024431763 + - 0.0337055878 + - - 0.5312424355 + - -0.0246328553 + - -0.1148088199 + - - 0.3380517243 + - 0.0907318637 + - -1.9470706107 + - - 1.4162228077 + - 0.0495853245 + - -2.3368879394 + isotopes: + - 16 + - 14 + - 14 + - 16 + symbols: + - O + - N + - N + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.36928617750238 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6662469432 + - -0.1024431763 + - 0.0337055878 + - - 0.5312424355 + - -0.0246328553 + - -0.1148088199 + - - 0.3380517243 + - 0.0907318637 + - -1.9470706107 + - - 1.4162228077 + - 0.0495853245 + - -2.3368879394 + isotopes: + - 16 + - 14 + - 14 + - 16 + symbols: + - O + - N + - N + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.80541273340086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6662469432 + - -0.1024431763 + - 0.0337055878 + - - 0.5312424355 + - -0.0246328553 + - -0.1148088199 + - - 0.3380517243 + - 0.0907318637 + - -1.9470706107 + - - 1.4162228077 + - 0.0495853245 + - -2.3368879394 + isotopes: + - 16 + - 14 + - 14 + - 16 + symbols: + - O + - N + - N + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.63930625362768 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6662469432 + - -0.1024431763 + - 0.0337055878 + - - 0.5312424355 + - -0.0246328553 + - -0.1148088199 + - - 0.3380517243 + - 0.0907318637 + - -1.9470706107 + - - 1.4162228077 + - 0.0495853245 + - -2.3368879394 + isotopes: + - 16 + - 14 + - 14 + - 16 + symbols: + - O + - N + - N + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.02745505849815 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.188800708 + - -0.0 + - 0.521315077 + - - 0.9280024131 + - 0.0 + - -0.595789251 + - - -0.9280024131 + - -0.0 + - -0.595789251 + - - -1.188800708 + - 0.0 + - 0.521315077 + isotopes: + - 16 + - 14 + - 14 + - 16 + symbols: + - O + - N + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.1384750201032 + value: 49.68395714259796 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index d9cbbe59bd..25af4bb459 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -8,13 +8,650 @@ adjacency_list: | 6 N u0 p0 c+1 {1,S} {2,S} {4,D} 7 N u0 p0 c+1 {1,S} {3,S} {5,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.823916026232541 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1213546653 + - -0.9789211101 + - 0.733589161 + - - 1.2162480436 + - 0.0160538987 + - 0.0986491089 + - - 2.1273759881 + - 0.5468304736 + - -0.4349737908 + - - 0.0010243956 + - 0.8315921845 + - -0.0041305651 + - - -1.2162957891 + - 0.0172598223 + - -0.0989140083 + - - -1.126073394 + - -0.9778441305 + - -0.7341848608 + - - -2.1236398777 + - 0.5491930766 + - 0.4399318427 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.59467748731074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1213546653 + - -0.9789211101 + - 0.733589161 + - - 1.2162480436 + - 0.0160538987 + - 0.0986491089 + - - 2.1273759881 + - 0.5468304736 + - -0.4349737908 + - - 0.0010243956 + - 0.8315921845 + - -0.0041305651 + - - -1.2162957891 + - 0.0172598223 + - -0.0989140083 + - - -1.126073394 + - -0.9778441305 + - -0.7341848608 + - - -2.1236398777 + - 0.5491930766 + - 0.4399318427 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.27003535463507 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1213546653 + - -0.9789211101 + - 0.733589161 + - - 1.2162480436 + - 0.0160538987 + - 0.0986491089 + - - 2.1273759881 + - 0.5468304736 + - -0.4349737908 + - - 0.0010243956 + - 0.8315921845 + - -0.0041305651 + - - -1.2162957891 + - 0.0172598223 + - -0.0989140083 + - - -1.126073394 + - -0.9778441305 + - -0.7341848608 + - - -2.1236398777 + - 0.5491930766 + - 0.4399318427 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.0167873253374 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1213546653 + - -0.9789211101 + - 0.733589161 + - - 1.2162480436 + - 0.0160538987 + - 0.0986491089 + - - 2.1273759881 + - 0.5468304736 + - -0.4349737908 + - - 0.0010243956 + - 0.8315921845 + - -0.0041305651 + - - -1.2162957891 + - 0.0172598223 + - -0.0989140083 + - - -1.126073394 + - -0.9778441305 + - -0.7341848608 + - - -2.1236398777 + - 0.5491930766 + - 0.4399318427 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.664869253292903 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.137534 + - -0.994056 + - 0.705984 + - - 1.223272 + - 0.015738 + - 0.096534 + - - 2.129114 + - 0.570149 + - -0.416542 + - - 0.000711 + - 0.812927 + - -0.000218 + - - -1.223245 + - 0.017799 + - -0.096554 + - - -1.139381 + - -0.992179 + - -0.705955 + - - -2.12801 + - 0.573786 + - 0.416718 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.089241264024105 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.146287 + - -0.982941 + - 0.723058 + - - 1.227742 + - 0.014437 + - 0.095588 + - - 2.131156 + - 0.563578 + - -0.42659 + - - 0.001362 + - 0.813827 + - -0.01577 + - - -1.227697 + - 0.01483 + - -0.096143 + - - -1.149634 + - -1.006355 + - -0.684533 + - - -2.129221 + - 0.586788 + - 0.404356 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.4623062407448646 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.180596 + - -1.03157 + - 0.654035 + - - 1.264251 + - 0.008948 + - 0.092562 + - - 2.169617 + - 0.609334 + - -0.379303 + - - 0.000728 + - 0.822515 + - 9.8e-05 + - - -1.264239 + - 0.011197 + - -0.09257 + - - -1.182426 + - -1.029313 + - -0.654326 + - - -2.168532 + - 0.613055 + - 0.379472 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.993552679297498 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.093808 + - -0.940283 + - 0.83484 + - - 1.206258 + - 0.02431 + - 0.110339 + - - 2.132832 + - 0.478095 + - -0.509011 + - - 0.000719 + - 0.872851 + - -0.000248 + - - -1.206219 + - 0.026238 + - -0.110363 + - - -1.095365 + - -0.938934 + - -0.834339 + - - -2.132039 + - 0.481886 + - 0.508747 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.136782405988874 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.187928 + - -1.045814 + - 0.638852 + - - 1.27395 + - 0.007711 + - 0.096802 + - - 2.182642 + - 0.623868 + - -0.352598 + - - 0.001358 + - 0.820394 + - -0.0034 + - - -1.273923 + - 0.011132 + - -0.096885 + - - -1.191403 + - -1.047119 + - -0.630203 + - - -2.180559 + - 0.633993 + - 0.347398 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.2872262584180776 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.177894 + - -1.047981 + - 0.627738 + - - 1.258216 + - 0.00985 + - 0.088683 + - - 2.168449 + - 0.628862 + - -0.362716 + - - 0.000609 + - 0.81607 + - -0.000538 + - - -1.258192 + - 0.011681 + - -0.088706 + - - -1.179494 + - -1.046973 + - -0.626391 + - - -2.167488 + - 0.632655 + - 0.361897 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.8545352993433206 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.177894 + - -1.047981 + - 0.627738 + - - 1.258216 + - 0.00985 + - 0.088683 + - - 2.168449 + - 0.628862 + - -0.362716 + - - 0.000609 + - 0.81607 + - -0.000538 + - - -1.258192 + - 0.011681 + - -0.088706 + - - -1.179494 + - -1.046973 + - -0.626391 + - - -2.167488 + - 0.632655 + - 0.361897 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.132179052955957 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.192488 + - -1.047636 + - 0.627187 + - - 1.2745 + - 0.008281 + - 0.089178 + - - 2.180039 + - 0.627059 + - -0.362969 + - - 0.000738 + - 0.820408 + - 5.8e-05 + - - -1.274489 + - 0.010565 + - -0.089187 + - - -1.194407 + - -1.045292 + - -0.627598 + - - -2.178875 + - 0.630779 + - 0.363298 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.8651593255781667 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1205432142 + - -0.9777600035 + - 0.7354901815 + - - 1.216026252 + - 0.0160379703 + - 0.098909441 + - - 2.1271192852 + - 0.5450938659 + - -0.4357942377 + - - 0.0011139968 + - 0.8324072841 + - -0.0044519148 + - - -1.216081263 + - 0.0173334233 + - -0.0991896119 + - - -1.1256497965 + - -0.9765921434 + - -0.736142553 + - - -2.1230785652 + - 0.5476510275 + - 0.4411436735 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.9306731525213368 + value: 3.3372284534144607 class: ThermoData xyz_dict: coords: @@ -57,6 +694,55 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.1789431635389471 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.146287 + - -0.982941 + - 0.723058 + - - 1.227742 + - 0.014437 + - 0.095588 + - - 2.131156 + - 0.563578 + - -0.42659 + - - 0.001362 + - 0.813827 + - -0.01577 + - - -1.227697 + - 0.01483 + - -0.096143 + - - -1.149634 + - -1.006355 + - -0.684533 + - - -2.129221 + - 0.586788 + - 0.404356 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index da1867c2c2..2b7a5378e6 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -7,13 +7,585 @@ adjacency_list: | 5 N u0 p0 c+1 {1,S} {3,D} {6,S} 6 N u0 p0 c+1 {2,S} {4,D} {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.7201213809826523 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3127608414 + - -1.0880721679 + - 0.0 + - - 0.8549272279 + - 0.0008706665 + - 0.0 + - - 1.3103984456 + - 1.0908043638 + - 0.0 + - - -0.8547008155 + - -0.0009821621 + - 0.0 + - - -1.3101699475 + - -1.0909160089 + - 0.0 + - - -1.3125336038 + - 1.0879603244 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.480203090071878 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3127608414 + - -1.0880721679 + - 0.0 + - - 0.8549272279 + - 0.0008706665 + - 0.0 + - - 1.3103984456 + - 1.0908043638 + - 0.0 + - - -0.8547008155 + - -0.0009821621 + - 0.0 + - - -1.3101699475 + - -1.0909160089 + - 0.0 + - - -1.3125336038 + - 1.0879603244 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.299110727854915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3127608414 + - -1.0880721679 + - 0.0 + - - 0.8549272279 + - 0.0008706665 + - 0.0 + - - 1.3103984456 + - 1.0908043638 + - 0.0 + - - -0.8547008155 + - -0.0009821621 + - 0.0 + - - -1.3101699475 + - -1.0909160089 + - 0.0 + - - -1.3125336038 + - 1.0879603244 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.901486396073811 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3127608414 + - -1.0880721679 + - 0.0 + - - 0.8549272279 + - 0.0008706665 + - 0.0 + - - 1.3103984456 + - 1.0908043638 + - 0.0 + - - -0.8547008155 + - -0.0009821621 + - 0.0 + - - -1.3101699475 + - -1.0909160089 + - 0.0 + - - -1.3125336038 + - 1.0879603244 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.952939590243558 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.313635 + - -1.087933 + - 0.0 + - - 0.85952 + - 0.000876 + - 0.0 + - - 1.311273 + - 1.090667 + - 0.0 + - - -0.859293 + - -0.000988 + - 0.0 + - - -1.311046 + - -1.090779 + - 0.0 + - - -1.313408 + - 1.087821 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.60990660683174 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.321966 + - -1.08569 + - 0.0 + - - 0.86507 + - 0.000875 + - 0.0 + - - 1.319597 + - 1.088437 + - 0.0 + - - -0.864843 + - -0.000987 + - 0.0 + - - -1.31937 + - -1.088549 + - 0.0 + - - -1.321739 + - 1.085578 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.7404322190329546 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.357788 + - -1.092189 + - 0.0 + - - 0.901154 + - 0.000921 + - 0.0 + - - 1.355416 + - 1.095019 + - 0.0 + - - -0.900926 + - -0.001033 + - 0.0 + - - -1.355189 + - -1.09513 + - 0.0 + - - -1.35756 + - 1.092077 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.83549134290496 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.282751 + - -1.11009 + - -0.0 + - - 0.818866 + - 0.000832 + - 0.0 + - - 1.28034 + - 1.112758 + - -0.0 + - - -0.818639 + - -0.000944 + - 0.0 + - - -1.280113 + - -1.112869 + - -0.0 + - - -1.282523 + - 1.109979 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.765019349235202 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.356581 + - -1.095268 + - -0.0 + - - 0.898995 + - 0.000919 + - -0.0 + - - 1.354203 + - 1.098095 + - -0.0 + - - -0.898767 + - -0.001031 + - 0.0 + - - -1.353976 + - -1.098207 + - 0.0 + - - -1.356354 + - 1.095156 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.285092325094447 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.348791 + - -1.097091 + - -0.0 + - - 0.890954 + - 0.00091 + - -0.0 + - - 1.346408 + - 1.099901 + - 0.0 + - - -0.890727 + - -0.001022 + - 0.0 + - - -1.346181 + - -1.100013 + - 0.0 + - - -1.348563 + - 1.096979 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.1814469828935095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.348791 + - -1.097091 + - 0.0 + - - 0.890954 + - 0.00091 + - -0.0 + - - 1.346408 + - 1.099901 + - 0.0 + - - -0.890727 + - -0.001022 + - 0.0 + - - -1.346181 + - -1.100013 + - -0.0 + - - -1.348563 + - 1.096979 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.3467127952950949 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.356615 + - -1.095258 + - -0.0 + - - 0.899012 + - 0.000919 + - -0.0 + - - 1.354237 + - 1.098085 + - -0.0 + - - -0.898784 + - -0.00103 + - 2.0e-06 + - - -1.35401 + - -1.098197 + - -1.0e-06 + - - -1.356388 + - 1.095146 + - -1.0e-06 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.3242860066552367 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3111740825 + - -1.0893570899 + - -0.0 + - - 0.8543266563 + - 0.0 + - -0.0 + - - 1.3111740825 + - 1.0893570899 + - 0.0 + - - -0.8543266563 + - -0.0 + - 0.0 + - - -1.3111740825 + - -1.0893570899 + - -0.0 + - - -1.3111740825 + - 1.0893570899 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.3337999748726761 + value: 4.346773036262473 class: ThermoData xyz_dict: coords: @@ -51,6 +623,50 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.8266609789703251 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.321966 + - -1.08569 + - 0.0 + - - 0.86507 + - 0.000875 + - 0.0 + - - 1.319597 + - 1.088437 + - 0.0 + - - -0.864843 + - -0.000987 + - 0.0 + - - -1.31937 + - -1.088549 + - 0.0 + - - -1.321739 + - 1.085578 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index 0b7dec41e1..7a42311409 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -6,13 +6,520 @@ adjacency_list: | 4 N u0 p0 c+1 {1,S} {2,D} {5,S} 5 N u0 p1 c0 {3,D} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.004799097597115 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5695749504 + - -1.2202544315 + - 0.0 + - - -0.6015885268 + - -0.0273240615 + - 0.0 + - - 0.9921910594 + - 0.7204268002 + - 0.0 + - - 1.7473649258 + - -0.1231020162 + - 0.0 + - - -1.5195671914 + - 0.7368915513 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.748480777158743 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5695749504 + - -1.2202544315 + - 0.0 + - - -0.6015885268 + - -0.0273240615 + - 0.0 + - - 0.9921910594 + - 0.7204268002 + - 0.0 + - - 1.7473649258 + - -0.1231020162 + - 0.0 + - - -1.5195671914 + - 0.7368915513 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.70403447220538 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5695749504 + - -1.2202544315 + - 0.0 + - - -0.6015885268 + - -0.0273240615 + - 0.0 + - - 0.9921910594 + - 0.7204268002 + - 0.0 + - - 1.7473649258 + - -0.1231020162 + - 0.0 + - - -1.5195671914 + - 0.7368915513 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.351814491432584 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5695749504 + - -1.2202544315 + - 0.0 + - - -0.6015885268 + - -0.0273240615 + - 0.0 + - - 0.9921910594 + - 0.7204268002 + - 0.0 + - - 1.7473649258 + - -0.1231020162 + - 0.0 + - - -1.5195671914 + - 0.7368915513 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.716507341621686 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.556039 + - -1.213645 + - 0.0 + - - -0.610477 + - -0.025081 + - 0.0 + - - 0.996738 + - 0.723663 + - 0.0 + - - 1.743864 + - -0.133275 + - 0.0 + - - -1.525261 + - 0.734976 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.501654687262313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.576521 + - -1.219723 + - 0.0 + - - -0.610565 + - -0.029548 + - 0.0 + - - 1.003449 + - 0.721935 + - 0.0 + - - 1.757006 + - -0.120125 + - 0.0 + - - -1.524544 + - 0.734099 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.84054004555988 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.594576 + - -1.225934 + - 0.0 + - - -0.643427 + - -0.028788 + - 0.0 + - - 1.065362 + - 0.739677 + - 0.0 + - - 1.795199 + - -0.123646 + - 0.0 + - - -1.573732 + - 0.725328 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.536995194486254 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.540448 + - -1.242766 + - 0.0 + - - -0.569936 + - -0.022578 + - -0.0 + - - 0.931895 + - 0.711426 + - 0.0 + - - 1.72107 + - -0.128578 + - -0.0 + - - -1.493756 + - 0.769134 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.555085517017705 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.583941 + - -1.224254 + - 0.0 + - - -0.645527 + - -0.024719 + - 0.0 + - - 1.068864 + - 0.742813 + - -0.0 + - - 1.791039 + - -0.132832 + - -0.0 + - - -1.581611 + - 0.72563 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.56012597376706 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.570274 + - -1.220584 + - -0.0 + - - -0.636772 + - -0.020764 + - -0.0 + - - 1.05492 + - 0.741086 + - -0.0 + - - 1.777333 + - -0.140262 + - 0.0 + - - -1.576382 + - 0.727162 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.415923137467583 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.570274 + - -1.220584 + - 0.0 + - - -0.636772 + - -0.020764 + - 0.0 + - - 1.05492 + - 0.741086 + - 0.0 + - - 1.777333 + - -0.140262 + - -0.0 + - - -1.576382 + - 0.727162 + - -0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.380187672208198 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.583759 + - -1.224319 + - 2.0e-05 + - - -0.645515 + - -0.024793 + - -1.0e-06 + - - 1.068766 + - 0.742943 + - -1.0e-05 + - - 1.791034 + - -0.132621 + - 8.0e-06 + - - -1.581701 + - 0.725429 + - -1.7e-05 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.723424926097074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5656198197 + - -1.2204777433 + - -2.1429e-06 + - - -0.6007714249 + - -0.0278407609 + - -1.2148e-06 + - - 0.9890287828 + - 0.7217848994 + - -7.4562e-06 + - - 1.7452514243 + - -0.1218548599 + - 5.938e-06 + - - -1.5193567927 + - 0.7351314819 + - 3.792e-06 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.07191082458516 + value: 22.16223843273601 class: ThermoData xyz_dict: coords: @@ -45,6 +552,45 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.35440108107982 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.576521 + - -1.219723 + - 0.0 + - - -0.610565 + - -0.029548 + - 0.0 + - - 1.003449 + - 0.721935 + - 0.0 + - - 1.757006 + - -0.120125 + - 0.0 + - - -1.524544 + - 0.734099 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index a9a17e5006..8268937bf0 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -3,13 +3,325 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 N u0 p1 c0 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.05141308341439485 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5446495561 + - - 0.0 + - 0.0 + - -0.5446495561 + isotopes: + - 14 + - 14 + symbols: + - N + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.018719374599419726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5446495561 + - - 0.0 + - 0.0 + - -0.5446495561 + isotopes: + - 14 + - 14 + symbols: + - N + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.24570420291084236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5446495561 + - - 0.0 + - 0.0 + - -0.5446495561 + isotopes: + - 14 + - 14 + symbols: + - N + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.14297025603003588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5446495561 + - - 0.0 + - 0.0 + - -0.5446495561 + isotopes: + - 14 + - 14 + symbols: + - N + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.26872604994986543 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.548483 + - - 0.0 + - 0.0 + - -0.548483 + isotopes: + - 14 + - 14 + symbols: + - N + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.0066494046139787995 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.543939 + - - 0.0 + - 0.0 + - -0.543939 + isotopes: + - 14 + - 14 + symbols: + - N + - N + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.0957220572267976 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.545451 + - - 0.0 + - 0.0 + - -0.545451 + isotopes: + - 14 + - 14 + symbols: + - N + - N + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.29443420015546024 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.541417 + - - 0.0 + - 0.0 + - -0.541417 + isotopes: + - 14 + - 14 + symbols: + - N + - N + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.9468548091695406 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.54772 + - - 0.0 + - 0.0 + - -0.54772 + isotopes: + - 14 + - 14 + symbols: + - N + - N + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.5428827287816674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.549396 + - - 0.0 + - 0.0 + - -0.549396 + isotopes: + - 14 + - 14 + symbols: + - N + - N + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.96111583965559 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.549396 + - - 0.0 + - 0.0 + - -0.549396 + isotopes: + - 14 + - 14 + symbols: + - N + - N + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.9051125405260806 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.54772 + - - 0.0 + - 0.0 + - -0.54772 + isotopes: + - 14 + - 14 + symbols: + - N + - N + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.4518246670556602 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5446940019 + - - 0.0 + - 0.0 + - -0.5446940019 + isotopes: + - 14 + - 14 + symbols: + - N + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.9270147085835332 + value: 0.39973938930233 class: ThermoData xyz_dict: coords: @@ -27,6 +339,30 @@ calculated_data: symbols: - N - N + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.8063643585729615 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.543939 + - - 0.0 + - 0.0 + - -0.543939 + isotopes: + - 14 + - 14 + symbols: + - N + - N charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index b5ff0de16c..b6ecbf151a 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -4,13 +4,390 @@ adjacency_list: | 2 O u0 p3 c-1 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.56720665998667 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6837088229 + - 0.1182848894 + - -0.0 + - - -0.8004109657 + - -0.0170472311 + - 0.0 + - - 0.9336171421 + - -0.8099012663 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.37583677102017 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6837088229 + - 0.1182848894 + - -0.0 + - - -0.8004109657 + - -0.0170472311 + - 0.0 + - - 0.9336171421 + - -0.8099012663 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.01879123272408 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6837088229 + - 0.1182848894 + - -0.0 + - - -0.8004109657 + - -0.0170472311 + - 0.0 + - - 0.9336171421 + - -0.8099012663 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.733726083466063 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6837088229 + - 0.1182848894 + - -0.0 + - - -0.8004109657 + - -0.0170472311 + - 0.0 + - - 0.9336171421 + - -0.8099012663 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.502641640244093 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.683424 + - 0.120334 + - 0.0 + - - -0.794061 + - -0.020094 + - 0.0 + - - 0.927552 + - -0.808904 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.535189396177589 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.686212 + - 0.118809 + - 0.0 + - - -0.798001 + - -0.019565 + - 0.0 + - - 0.928704 + - -0.807907 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.564289201997623 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.701052 + - 0.123386 + - 0.0 + - - -0.814493 + - -0.020582 + - 0.0 + - - 0.930356 + - -0.811468 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.1608128023721 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.699668 + - 0.120965 + - 0.0 + - - -0.83812 + - -0.00873 + - 0.0 + - - 0.955367 + - -0.820898 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.364391377567557 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.709574 + - 0.126293 + - 0.0 + - - -0.815047 + - -0.025355 + - 0.0 + - - 0.922388 + - -0.809602 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.412912982924887 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.699583 + - 0.123346 + - 0.0 + - - -0.813134 + - -0.020456 + - 0.0 + - - 0.930466 + - -0.811553 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.211549534365556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.699583 + - 0.123346 + - 0.0 + - - -0.813134 + - -0.020456 + - 0.0 + - - 0.930466 + - -0.811553 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.24595348808229 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.709593 + - 0.126258 + - 0.0 + - - -0.815046 + - -0.025278 + - 0.0 + - - 0.922368 + - -0.809643 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.347255018210468 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6899187467 + - 0.1176649558 + - -0.0 + - - -0.805238397 + - -0.0158429583 + - 0.0 + - - 0.9225572025 + - -0.81457598 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.927816372303827 + value: -19.20146312311336 class: ThermoData xyz_dict: coords: @@ -33,6 +410,35 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.08227211869138 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.686212 + - 0.118809 + - 0.0 + - - -0.798001 + - -0.019565 + - 0.0 + - - 0.928704 + - -0.807907 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index d47dad7369..7a05cdb334 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -5,13 +5,361 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.40455399753501 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5935271057 + - 0.1246549104 + - -0.0 + - - -0.7135491823 + - -0.0273071381 + - -0.0 + - - 0.9601766126 + - -0.7787821783 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.7131802609794704 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5935271057 + - 0.1246549104 + - -0.0 + - - -0.7135491823 + - -0.0273071381 + - -0.0 + - - 0.9601766126 + - -0.7787821783 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.001695346750609 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5935271057 + - 0.1246549104 + - -0.0 + - - -0.7135491823 + - -0.0273071381 + - -0.0 + - - 0.9601766126 + - -0.7787821783 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.228326232837721 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5935271057 + - 0.1246549104 + - -0.0 + - - -0.7135491823 + - -0.0273071381 + - -0.0 + - - 0.9601766126 + - -0.7787821783 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.205658188835594 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5856 + - 0.121915 + - 0.0 + - - -0.70779 + - -0.025014 + - 0.0 + - - 0.962344 + - -0.778336 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.003078687575487 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.590627 + - 0.122252 + - 0.0 + - - -0.710278 + - -0.026684 + - 0.0 + - - 0.959805 + - -0.777002 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.7558407739571047 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.596508 + - 0.12523 + - 0.0 + - - -0.720836 + - -0.025763 + - 0.0 + - - 0.964483 + - -0.780901 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.966004988249821 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.646019 + - 0.131311 + - 0.0 + - - -0.779241 + - -0.027515 + - 0.0 + - - 0.973376 + - -0.78523 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.19741118575784 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.597972 + - 0.124411 + - 0.0 + - - -0.721635 + - -0.026022 + - 0.0 + - - 0.963818 + - -0.779823 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.766348440680577 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.596493 + - 0.125723 + - 0.0 + - - -0.718976 + - -0.026706 + - 0.0 + - - 0.962637 + - -0.780452 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.7625162741255265 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.596493 + - 0.125723 + - 0.0 + - - -0.718976 + - -0.026706 + - 0.0 + - - 0.962637 + - -0.780452 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.783506929826836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5937120431 + - 0.124625529 + - -0.0 + - - -0.7137116645 + - -0.0272738348 + - -0.0 + - - 0.959996971 + - -0.7788135532 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.295775941641127 + value: 2.023424657336887 class: ThermoData xyz_dict: coords: @@ -34,6 +382,35 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.9593843087965683 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.590627 + - 0.122252 + - 0.0 + - - -0.710278 + - -0.026684 + - 0.0 + - - 0.959805 + - -0.777002 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index 319b0fddbb..870313a478 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -6,13 +6,481 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.8979664087698206 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7322483708 + - -3.77563e-05 + - 0.0 + - - -0.4370869929 + - 0.7383586533 + - 0.0 + - - -0.4371656089 + - -0.738315986 + - 0.0 + - - 1.3002652792 + - -5.74595e-05 + - -0.9273244625 + - - 1.3002652792 + - -5.74595e-05 + - 0.9273244625 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.6522942823894837 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7322483708 + - -3.77563e-05 + - 0.0 + - - -0.4370869929 + - 0.7383586533 + - 0.0 + - - -0.4371656089 + - -0.738315986 + - 0.0 + - - 1.3002652792 + - -5.74595e-05 + - -0.9273244625 + - - 1.3002652792 + - -5.74595e-05 + - 0.9273244625 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.577029716386689 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7322483708 + - -3.77563e-05 + - 0.0 + - - -0.4370869929 + - 0.7383586533 + - 0.0 + - - -0.4371656089 + - -0.738315986 + - 0.0 + - - 1.3002652792 + - -5.74595e-05 + - -0.9273244625 + - - 1.3002652792 + - -5.74595e-05 + - 0.9273244625 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.7915587712991978 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7322483708 + - -3.77563e-05 + - 0.0 + - - -0.4370869929 + - 0.7383586533 + - 0.0 + - - -0.4371656089 + - -0.738315986 + - 0.0 + - - 1.3002652792 + - -5.74595e-05 + - -0.9273244625 + - - 1.3002652792 + - -5.74595e-05 + - 0.9273244625 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.441697678237862 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.722201 + - -3.4e-05 + - 0.0 + - - -0.438632 + - 0.732197 + - 0.0 + - - -0.438702 + - -0.732153 + - 0.0 + - - 1.30683 + - -6.1e-05 + - -0.931887 + - - 1.30683 + - -6.1e-05 + - 0.931887 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.153533487757893 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.728313 + - -3.4e-05 + - 0.0 + - - -0.435566 + - 0.734462 + - 0.0 + - - -0.435636 + - -0.734418 + - 0.0 + - - 1.300709 + - -6.1e-05 + - -0.927104 + - - 1.300709 + - -6.1e-05 + - 0.927104 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.4217514904932935 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.729288 + - -3.0e-05 + - 0.0 + - - -0.437481 + - 0.749024 + - 0.0 + - - -0.437548 + - -0.748978 + - 0.0 + - - 1.302133 + - -6.3e-05 + - -0.926588 + - - 1.302133 + - -6.3e-05 + - 0.926588 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.06736729661367226 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.754058 + - -3.4e-05 + - -0.0 + - - -0.453965 + - 0.761005 + - 0.0 + - - -0.454038 + - -0.760959 + - 0.0 + - - 1.306236 + - -6.1e-05 + - -0.914264 + - - 1.306235 + - -6.1e-05 + - 0.914264 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.7479678508662735 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.729461 + - -3.3e-05 + - 0.0 + - - -0.43835 + - 0.750025 + - 0.0 + - - -0.438421 + - -0.74998 + - 0.0 + - - 1.30294 + - -6.1e-05 + - -0.927323 + - - 1.30294 + - -6.1e-05 + - 0.927323 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.5653194264056924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.727388 + - -3.3e-05 + - -0.0 + - - -0.440225 + - 0.746827 + - 0.0 + - - -0.440296 + - -0.746782 + - 0.0 + - - 1.30583 + - -6.1e-05 + - -0.927268 + - - 1.30583 + - -6.1e-05 + - 0.927268 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.390711101108448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.727388 + - -3.3e-05 + - -0.0 + - - -0.440225 + - 0.746827 + - 0.0 + - - -0.440296 + - -0.746782 + - 0.0 + - - 1.30583 + - -6.1e-05 + - -0.927268 + - - 1.30583 + - -6.1e-05 + - 0.927268 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.7168045799993905 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7316947493 + - -3.76719e-05 + - 0.0 + - - -0.436962066 + - 0.738483113 + - 0.0 + - - -0.437040426 + - -0.7384405629 + - 0.0 + - - 1.3009257093 + - -5.72048e-05 + - -0.9268867433 + - - 1.3009257093 + - -5.72048e-05 + - 0.9268867433 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.140361453751015 + value: 2.554628844342039 class: ThermoData xyz_dict: coords: @@ -45,6 +513,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.455052156384922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.728313 + - -3.4e-05 + - 0.0 + - - -0.435566 + - 0.734462 + - 0.0 + - - -0.435636 + - -0.734418 + - 0.0 + - - 1.300709 + - -6.1e-05 + - -0.927104 + - - 1.300709 + - -6.1e-05 + - 0.927104 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index 460c92ca07..f519c048b0 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -4,13 +4,325 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.22817104590714093 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5985634757 + - - 0.0 + - 0.0 + - -0.5985634757 + isotopes: + - 16 + - 16 + symbols: + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.14043868275840354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5985634757 + - - 0.0 + - 0.0 + - -0.5985634757 + isotopes: + - 16 + - 16 + symbols: + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.16748648724060775 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5985634757 + - - 0.0 + - 0.0 + - -0.5985634757 + isotopes: + - 16 + - 16 + symbols: + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.09388563881975164 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5985634757 + - - 0.0 + - 0.0 + - -0.5985634757 + isotopes: + - 16 + - 16 + symbols: + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.7302040957324362 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.595383 + - - 0.0 + - 0.0 + - -0.595383 + isotopes: + - 16 + - 16 + symbols: + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.9298563882499862 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.597272 + - - 0.0 + - 0.0 + - -0.597272 + isotopes: + - 16 + - 16 + symbols: + - O + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.9900897752391693 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.602129 + - - 0.0 + - 0.0 + - -0.602129 + isotopes: + - 16 + - 16 + symbols: + - O + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.2856910915015912 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.619794 + - - 0.0 + - 0.0 + - -0.619794 + isotopes: + - 16 + - 16 + symbols: + - O + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.572042077381573 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.602818 + - - 0.0 + - 0.0 + - -0.602818 + isotopes: + - 16 + - 16 + symbols: + - O + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.0657086470609485 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.603195 + - - 0.0 + - 0.0 + - -0.603195 + isotopes: + - 16 + - 16 + symbols: + - O + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.7876380011092023 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.603195 + - - 0.0 + - 0.0 + - -0.603195 + isotopes: + - 16 + - 16 + symbols: + - O + - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.85278135338728 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.602818 + - - 0.0 + - 0.0 + - -0.602818 + isotopes: + - 16 + - 16 + symbols: + - O + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.3153035000886504 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5986720448 + - - 0.0 + - 0.0 + - -0.5986720448 + isotopes: + - 16 + - 16 + symbols: + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.9932405522836516 + value: -0.8228073725538148 class: ThermoData xyz_dict: coords: @@ -28,6 +340,30 @@ calculated_data: symbols: - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.280097654709852 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.597272 + - - 0.0 + - 0.0 + - -0.597272 + isotopes: + - 16 + - 16 + symbols: + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 @@ -82,6 +418,6 @@ reference_data: zpe: class: ScalarQuantity units: kJ/mol - value: 9.419155 + value: 9.419155000000009 smiles: '[O][O]' symmetry_number: 2.0 diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index 41513779be..0804146bab 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -6,13 +6,481 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.990258277669717 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1689216208 + - -0.1948345624 + - 0.0 + - - -0.0081574712 + - 0.4649594805 + - -0.0 + - - -1.0548633896 + - -0.2059764792 + - 0.0 + - - -0.9822006131 + - -1.2878714868 + - 0.0 + - - -1.9747322464 + - 0.3627310179 + - -0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.44751826257819 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1689216208 + - -0.1948345624 + - 0.0 + - - -0.0081574712 + - 0.4649594805 + - -0.0 + - - -1.0548633896 + - -0.2059764792 + - 0.0 + - - -0.9822006131 + - -1.2878714868 + - 0.0 + - - -1.9747322464 + - 0.3627310179 + - -0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.93086290409407 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1689216208 + - -0.1948345624 + - 0.0 + - - -0.0081574712 + - 0.4649594805 + - -0.0 + - - -1.0548633896 + - -0.2059764792 + - 0.0 + - - -0.9822006131 + - -1.2878714868 + - 0.0 + - - -1.9747322464 + - 0.3627310179 + - -0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.358329297095505 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1689216208 + - -0.1948345624 + - 0.0 + - - -0.0081574712 + - 0.4649594805 + - -0.0 + - - -1.0548633896 + - -0.2059764792 + - 0.0 + - - -0.9822006131 + - -1.2878714868 + - 0.0 + - - -1.9747322464 + - 0.3627310179 + - -0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.13131334334464 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.168114 + - -0.165569 + - 0.0 + - - 0.009982 + - 0.446592 + - 0.0 + - - -1.055581 + - -0.212437 + - 0.0 + - - -0.999871 + - -1.306042 + - 0.0 + - - -1.973675 + - 0.376464 + - 0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.69840474657783 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.167102 + - -0.178459 + - 0.0 + - - -0.000593 + - 0.454882 + - 0.0 + - - -1.05417 + - -0.210557 + - 0.0 + - - -0.994515 + - -1.293631 + - 0.0 + - - -1.968855 + - 0.366773 + - 0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.780040442396725 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.185658 + - -0.177791 + - 0.0 + - - 0.000287 + - 0.458647 + - 0.0 + - - -1.059837 + - -0.212234 + - 0.0 + - - -1.003015 + - -1.294771 + - 0.0 + - - -1.974126 + - 0.365157 + - 0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.75046620377315 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.305008 + - -0.318504 + - -0.0 + - - -0.076145 + - 0.554329 + - 0.0 + - - -1.065232 + - -0.155795 + - -0.0 + - - -0.968012 + - -1.22494 + - 0.0 + - - -2.046652 + - 0.283918 + - -0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.85354579951623 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.187446 + - -0.175977 + - 0.0 + - - 0.003222 + - 0.45777 + - 0.0 + - - -1.063017 + - -0.213481 + - -0.0 + - - -1.00278 + - -1.296739 + - -0.0 + - - -1.975903 + - 0.367435 + - -0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.68447905787265 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.180298 + - -0.175424 + - 0.0 + - - 0.006664 + - 0.457496 + - -0.0 + - - -1.060849 + - -0.212971 + - -0.0 + - - -1.001777 + - -1.296953 + - -0.0 + - - -1.975368 + - 0.366861 + - 0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.165368002597315 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.180298 + - -0.175424 + - 0.0 + - - 0.006664 + - 0.457496 + - -0.0 + - - -1.060849 + - -0.212971 + - 0.0 + - - -1.001777 + - -1.296953 + - -0.0 + - - -1.975368 + - 0.366861 + - 0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.87630044068889 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1678793467 + - -0.1949182548 + - -0.0 + - - -0.0062331585 + - 0.4637712906 + - 0.0 + - - -1.0556006832 + - -0.2049202189 + - 0.0 + - - -0.9852643124 + - -1.2866648822 + - -0.0 + - - -1.9743010947 + - 0.3653619087 + - 0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.670573022440493 + value: 29.08326014493204 class: ThermoData xyz_dict: coords: @@ -45,6 +513,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.55527809723468 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.167102 + - -0.178459 + - 0.0 + - - -0.000593 + - 0.454882 + - 0.0 + - - -1.05417 + - -0.210557 + - 0.0 + - - -0.994515 + - -1.293631 + - 0.0 + - - -1.968855 + - 0.366773 + - 0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index 050e75ee6c..902ba1e8fe 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -4,13 +4,361 @@ adjacency_list: | 2 S u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.382203000242752 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2713448285 + - -0.1650143531 + - 0.0 + - - -0.4965411868 + - 0.4420402379 + - -0.0 + - - -1.5496072832 + - -0.5540517697 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.47256460801824 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2713448285 + - -0.1650143531 + - 0.0 + - - -0.4965411868 + - 0.4420402379 + - -0.0 + - - -1.5496072832 + - -0.5540517697 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.680583767054426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2713448285 + - -0.1650143531 + - 0.0 + - - -0.4965411868 + - 0.4420402379 + - -0.0 + - - -1.5496072832 + - -0.5540517697 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.327705977398425 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2713448285 + - -0.1650143531 + - 0.0 + - - -0.4965411868 + - 0.4420402379 + - -0.0 + - - -1.5496072832 + - -0.5540517697 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.049484469905021 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.292407 + - -0.166876 + - 0.0 + - - -0.501158 + - 0.450441 + - 0.0 + - - -1.566053 + - -0.560591 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.733098122317927 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.274046 + - -0.165447 + - 0.0 + - - -0.498911 + - 0.441958 + - 0.0 + - - -1.549938 + - -0.553536 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.163016719577902 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.291728 + - -0.166207 + - 0.0 + - - -0.502634 + - 0.447018 + - 0.0 + - - -1.563898 + - -0.557837 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.79326897978324 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.262967 + - -0.164028 + - 0.0 + - - -0.493392 + - 0.439282 + - 0.0 + - - -1.544378 + - -0.552279 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.658402986015187 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.307132 + - -0.166862 + - -0.0 + - - -0.508687 + - 0.448724 + - 0.0 + - - -1.573249 + - -0.558888 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.41907626890854 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.303094 + - -0.164813 + - 0.0 + - - -0.505003 + - 0.44523 + - 0.0 + - - -1.572894 + - -0.557443 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.478847333385115 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.303094 + - -0.164813 + - 0.0 + - - -0.505003 + - 0.44523 + - 0.0 + - - -1.572894 + - -0.557443 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.05817528821373 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2715168169 + - -0.1650879843 + - -0.0 + - - -0.4979974096 + - 0.443557009 + - 0.0 + - - -1.5470388146 + - -0.5569380494 + - -0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.345418606578049 + value: -7.9061598947467875 class: ThermoData xyz_dict: coords: @@ -33,6 +381,35 @@ calculated_data: - S - S - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.2337325084450526 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.274046 + - -0.165447 + - 0.0 + - - -0.498911 + - 0.441958 + - 0.0 + - - -1.549938 + - -0.553536 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index dbe3e9ebd1..9f210d5713 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -4,13 +4,181 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 S u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.990488223467242 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9410184307 + - - 0.0 + - 0.0 + - -0.9410184307 + isotopes: + - 32 + - 32 + symbols: + - S + - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.107323487929893 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9410184307 + - - 0.0 + - 0.0 + - -0.9410184307 + isotopes: + - 32 + - 32 + symbols: + - S + - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.635302374368752 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9410184307 + - - 0.0 + - 0.0 + - -0.9410184307 + isotopes: + - 32 + - 32 + symbols: + - S + - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.005971055781973 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9410184307 + - - 0.0 + - 0.0 + - -0.9410184307 + isotopes: + - 32 + - 32 + symbols: + - S + - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.84624893363658 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.950519 + - - 0.0 + - 0.0 + - -0.950519 + isotopes: + - 32 + - 32 + symbols: + - S + - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.781505440070788 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.961172 + - - 0.0 + - 0.0 + - -0.961172 + isotopes: + - 32 + - 32 + symbols: + - S + - S + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.217141192551303 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9416717 + - - 0.0 + - 0.0 + - -0.9416717 + isotopes: + - 32 + - 32 + symbols: + - S + - S LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.16871742870744 + value: 31.020660081594738 class: ThermoData xyz_dict: coords: @@ -28,6 +196,30 @@ calculated_data: symbols: - S - S + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.912039994145683 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.942168 + - - 0.0 + - 0.0 + - -0.942168 + isotopes: + - 32 + - 32 + symbols: + - S + - S charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 @@ -74,7 +266,7 @@ reference_data: zpe: class: ScalarQuantity units: kJ/mol - value: 4.33274 + value: 4.332740000000002 NIST Chemistry WebBook: class: ReferenceDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index 695a9469e0..77e545aedb 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -9,13 +9,661 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.141187024291177 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7618184927 + - 5.4733e-06 + - 1.90321e-05 + - - 0.7618185082 + - -5.2972e-06 + - -1.90041e-05 + - - -1.1583083924 + - 0.0432126439 + - -1.0150849208 + - - -1.1584713443 + - -0.9008158131 + - 0.4700418466 + - - -1.1584091334 + - 0.857634319 + - 0.5448544668 + - - 1.1584723686 + - 0.9006915262 + - -0.4702794688 + - - 1.1584080295 + - -0.8577781862 + - -0.5446283722 + - - 1.158308379 + - -0.0429455461 + - 1.0150962805 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.97934884091167 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7618184927 + - 5.4733e-06 + - 1.90321e-05 + - - 0.7618185082 + - -5.2972e-06 + - -1.90041e-05 + - - -1.1583083924 + - 0.0432126439 + - -1.0150849208 + - - -1.1584713443 + - -0.9008158131 + - 0.4700418466 + - - -1.1584091334 + - 0.857634319 + - 0.5448544668 + - - 1.1584723686 + - 0.9006915262 + - -0.4702794688 + - - 1.1584080295 + - -0.8577781862 + - -0.5446283722 + - - 1.158308379 + - -0.0429455461 + - 1.0150962805 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.546247977931102 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7618184927 + - 5.4733e-06 + - 1.90321e-05 + - - 0.7618185082 + - -5.2972e-06 + - -1.90041e-05 + - - -1.1583083924 + - 0.0432126439 + - -1.0150849208 + - - -1.1584713443 + - -0.9008158131 + - 0.4700418466 + - - -1.1584091334 + - 0.857634319 + - 0.5448544668 + - - 1.1584723686 + - 0.9006915262 + - -0.4702794688 + - - 1.1584080295 + - -0.8577781862 + - -0.5446283722 + - - 1.158308379 + - -0.0429455461 + - 1.0150962805 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.330973679107515 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7618184927 + - 5.4733e-06 + - 1.90321e-05 + - - 0.7618185082 + - -5.2972e-06 + - -1.90041e-05 + - - -1.1583083924 + - 0.0432126439 + - -1.0150849208 + - - -1.1584713443 + - -0.9008158131 + - 0.4700418466 + - - -1.1584091334 + - 0.857634319 + - 0.5448544668 + - - 1.1584723686 + - 0.9006915262 + - -0.4702794688 + - - 1.1584080295 + - -0.8577781862 + - -0.5446283722 + - - 1.158308379 + - -0.0429455461 + - 1.0150962805 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.461592978917196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.761743 + - 1.0e-05 + - -3.7e-05 + - - 0.761743 + - -1.1e-05 + - 3.7e-05 + - - -1.164362 + - 0.043442 + - -1.023595 + - - -1.164458 + - -0.908105 + - 0.474099 + - - -1.164434 + - 0.864722 + - 0.549303 + - - 1.164458 + - 0.908104 + - -0.474099 + - - 1.164434 + - -0.864723 + - -0.549302 + - - 1.164362 + - -0.043442 + - 1.023595 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.379129590597802 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.761393 + - 1.1e-05 + - -3.8e-05 + - - 0.761393 + - -1.1e-05 + - 3.8e-05 + - - -1.157191 + - 0.043128 + - -1.016256 + - - -1.157288 + - -0.901594 + - 0.470699 + - - -1.157261 + - 0.858524 + - 0.545366 + - - 1.157288 + - 0.901594 + - -0.470699 + - - 1.157261 + - -0.858524 + - -0.545366 + - - 1.157191 + - -0.043128 + - 1.016256 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.985502857162466 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7631 + - 1.2e-05 + - -4.3e-05 + - - 0.7631 + - -1.3e-05 + - 4.3e-05 + - - -1.160087 + - 0.04313 + - -1.016269 + - - -1.160183 + - -0.901595 + - 0.470705 + - - -1.160157 + - 0.858523 + - 0.545373 + - - 1.160183 + - 0.901594 + - -0.470707 + - - 1.160157 + - -0.858524 + - -0.545371 + - - 1.160087 + - -0.043128 + - 1.016269 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.570833189352236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.771209 + - 1.3e-05 + - -4.2e-05 + - - 0.771209 + - -1.3e-05 + - 4.2e-05 + - - -1.156038 + - 0.042975 + - -1.012652 + - - -1.156134 + - -0.898387 + - 0.469031 + - - -1.156109 + - 0.855469 + - 0.543433 + - - 1.156134 + - 0.898387 + - -0.469031 + - - 1.156109 + - -0.85547 + - -0.543433 + - - 1.156038 + - -0.042975 + - 1.012652 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.162176122389344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.765212 + - 1.3e-05 + - -4.1e-05 + - - 0.765212 + - -1.3e-05 + - 4.1e-05 + - - -1.163554 + - 0.04318 + - -1.017564 + - - -1.163651 + - -0.902743 + - 0.471308 + - - -1.163626 + - 0.859621 + - 0.546065 + - - 1.163651 + - 0.902746 + - -0.471303 + - - 1.163626 + - -0.859618 + - -0.546071 + - - 1.163554 + - -0.043187 + - 1.017564 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.39196017323826 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.765016 + - 1.3e-05 + - -4.2e-05 + - - 0.765016 + - -1.3e-05 + - 4.2e-05 + - - -1.16399 + - 0.04323 + - -1.018691 + - - -1.164083 + - -0.903743 + - 0.47183 + - - -1.16406 + - 0.860572 + - 0.546669 + - - 1.164083 + - 0.903745 + - -0.471825 + - - 1.16406 + - -0.86057 + - -0.546673 + - - 1.16399 + - -0.043236 + - 1.018691 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.140075492163525 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.765016 + - 1.3e-05 + - -4.2e-05 + - - 0.765016 + - -1.3e-05 + - 4.2e-05 + - - -1.16399 + - 0.04323 + - -1.018691 + - - -1.164083 + - -0.903743 + - 0.47183 + - - -1.16406 + - 0.860572 + - 0.546669 + - - 1.164083 + - 0.903745 + - -0.471825 + - - 1.16406 + - -0.86057 + - -0.546673 + - - 1.16399 + - -0.043236 + - 1.018691 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.869098964628154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7618440583 + - 5.4601e-06 + - 1.83069e-05 + - - 0.7618440747 + - -5.2834e-06 + - -1.82809e-05 + - - -1.1581862486 + - 0.0430464464 + - -1.0151571635 + - - -1.1583525577 + - -0.9007932934 + - 0.4702216687 + - - -1.1582905781 + - 0.8577779929 + - 0.5447466565 + - - 1.1583535909 + - 0.9006674505 + - -0.4704621715 + - - 1.1582894709 + - -0.8579235826 + - -0.5445177651 + - - 1.1581862244 + - -0.0427760741 + - 1.0151686193 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.587900389859186 + value: -19.990582441925646 class: ThermoData xyz_dict: coords: @@ -63,6 +711,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.215081024096705 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.761393 + - 1.1e-05 + - -3.8e-05 + - - 0.761393 + - -1.1e-05 + - 3.8e-05 + - - -1.157191 + - 0.043128 + - -1.016256 + - - -1.157288 + - -0.901594 + - 0.470699 + - - -1.157261 + - 0.858524 + - 0.545366 + - - 1.157288 + - 0.901594 + - -0.470699 + - - 1.157261 + - -0.858524 + - -0.545366 + - - 1.157191 + - -0.043128 + - 1.016256 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 882e7228f5..06434a8a16 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -11,13 +11,845 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.536427422355594 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.145153312 + - -0.2290607125 + - -2.56166e-05 + - - 0.6341363902 + - 0.4311915931 + - 9.7265e-06 + - - 0.385129012 + - 1.7306794387 + - 3.94539e-05 + - - -0.6341311441 + - -0.4311905956 + - 9.6912e-06 + - - -0.3851388744 + - -1.7306816053 + - 3.92463e-05 + - - -2.1451480173 + - 0.229062083 + - -2.55908e-05 + - - 1.1490449972 + - 2.3839709293 + - 3.27592e-05 + - - -0.581166034 + - 2.0369184588 + - 4.25606e-05 + - - 0.5811466041 + - -2.0369491468 + - 4.35202e-05 + - - -1.1490727226 + - -2.3839529879 + - 3.30716e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.677037682779066 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.145153312 + - -0.2290607125 + - -2.56166e-05 + - - 0.6341363902 + - 0.4311915931 + - 9.7265e-06 + - - 0.385129012 + - 1.7306794387 + - 3.94539e-05 + - - -0.6341311441 + - -0.4311905956 + - 9.6912e-06 + - - -0.3851388744 + - -1.7306816053 + - 3.92463e-05 + - - -2.1451480173 + - 0.229062083 + - -2.55908e-05 + - - 1.1490449972 + - 2.3839709293 + - 3.27592e-05 + - - -0.581166034 + - 2.0369184588 + - 4.25606e-05 + - - 0.5811466041 + - -2.0369491468 + - 4.35202e-05 + - - -1.1490727226 + - -2.3839529879 + - 3.30716e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.709855166639105 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.145153312 + - -0.2290607125 + - -2.56166e-05 + - - 0.6341363902 + - 0.4311915931 + - 9.7265e-06 + - - 0.385129012 + - 1.7306794387 + - 3.94539e-05 + - - -0.6341311441 + - -0.4311905956 + - 9.6912e-06 + - - -0.3851388744 + - -1.7306816053 + - 3.92463e-05 + - - -2.1451480173 + - 0.229062083 + - -2.55908e-05 + - - 1.1490449972 + - 2.3839709293 + - 3.27592e-05 + - - -0.581166034 + - 2.0369184588 + - 4.25606e-05 + - - 0.5811466041 + - -2.0369491468 + - 4.35202e-05 + - - -1.1490727226 + - -2.3839529879 + - 3.30716e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.921695288608543 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.145153312 + - -0.2290607125 + - -2.56166e-05 + - - 0.6341363902 + - 0.4311915931 + - 9.7265e-06 + - - 0.385129012 + - 1.7306794387 + - 3.94539e-05 + - - -0.6341311441 + - -0.4311905956 + - 9.6912e-06 + - - -0.3851388744 + - -1.7306816053 + - 3.92463e-05 + - - -2.1451480173 + - 0.229062083 + - -2.55908e-05 + - - 1.1490449972 + - 2.3839709293 + - 3.27592e-05 + - - -0.581166034 + - 2.0369184588 + - 4.25606e-05 + - - 0.5811466041 + - -2.0369491468 + - 4.35202e-05 + - - -1.1490727226 + - -2.3839529879 + - 3.30716e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.19366668262054 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.151789 + - -0.236005 + - 2.1e-05 + - - 0.634804 + - 0.432515 + - 2.0e-05 + - - 0.386614 + - 1.735427 + - 2.0e-05 + - - -0.634814 + - -0.432518 + - 2.0e-05 + - - -0.386623 + - -1.73543 + - 2.0e-05 + - - -2.151798 + - 0.236002 + - 2.0e-05 + - - 1.154611 + - 2.393086 + - 2.0e-05 + - - -0.589074 + - 2.03658 + - 1.9e-05 + - - 0.589065 + - -2.036582 + - 2.0e-05 + - - -1.154621 + - -2.393089 + - 2.0e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.57629281744393 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.146382 + - -0.229677 + - 2.7e-05 + - - 0.63404 + - 0.431429 + - 2.1e-05 + - - 0.38596 + - 1.729615 + - 1.7e-05 + - - -0.63405 + - -0.431432 + - 2.1e-05 + - - -0.385969 + - -1.729618 + - 1.7e-05 + - - -2.146392 + - 0.229674 + - 2.7e-05 + - - 1.147732 + - 2.383677 + - 1.8e-05 + - - -0.580367 + - 2.03439 + - 1.6e-05 + - - 0.580358 + - -2.034393 + - 1.6e-05 + - - -1.147741 + - -2.38368 + - 1.8e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.691041626066724 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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- -2.161178 + - 0.231527 + - 1.2e-05 + - - 1.151991 + - 2.392962 + - 4.5e-05 + - - -0.582211 + - 2.047836 + - 2.5e-05 + - - 0.5822 + - -2.047841 + - 2.5e-05 + - - -1.152002 + - -2.392964 + - 4.6e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.0317576623675 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1451992697 + - -0.2275699493 + - -3.06063e-05 + - - 0.6341940137 + - 0.4313700654 + - 1.17365e-05 + - - 0.3821934053 + - 1.7303095438 + - 4.72009e-05 + - - -0.6341888368 + - -0.4313684453 + - 1.16418e-05 + - - -0.3822024287 + - -1.7303109181 + - 4.67331e-05 + - - -2.1451944907 + - 0.227570592 + - -3.05543e-05 + - - 1.1446406484 + - 2.3850544612 + - 3.85562e-05 + - - -0.5854631484 + - 2.0322435692 + - 5.03985e-05 + - - 0.5854450817 + - -2.0322719244 + - 5.23892e-05 + - - -1.1446669428 + - -2.3850364907 + - 3.94169e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.170883658673946 + value: 20.84356636279363 class: ThermoData xyz_dict: coords: @@ -75,6 +907,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.16270382698986 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.146382 + - -0.229677 + - 2.7e-05 + - - 0.63404 + - 0.431429 + - 2.1e-05 + - - 0.38596 + - 1.729615 + - 1.7e-05 + - - -0.63405 + - -0.431432 + - 2.1e-05 + - - -0.385969 + - -1.729618 + - 1.7e-05 + - - -2.146392 + - 0.229674 + - 2.7e-05 + - - 1.147732 + - 2.383677 + - 1.8e-05 + - - -0.580367 + - 2.03439 + - 1.6e-05 + - - 0.580358 + - -2.034393 + - 1.6e-05 + - - -1.147741 + - -2.38368 + - 1.8e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index ae277c8508..b07ef42c62 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -10,13 +10,426 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.42808096220423 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6302330856 + - -0.349677839 + - -0.0531933421 + - - 0.4914288279 + - 0.6449842747 + - 0.0903788739 + - - -1.1569589469 + - -0.1000888523 + - -0.0791272631 + - - 1.5784981831 + - -0.862384625 + - -1.013250785 + - - 1.5883548003 + - -1.1047650145 + - 0.7329451839 + - - 2.5940295587 + - 0.1584442382 + - 0.0190470855 + - - 0.531515532 + - 1.395142678 + - -0.7000941256 + - - 0.545688384 + - 1.1771032919 + - 1.0390344533 + - - -1.0567147895 + - -0.9339575461 + - 0.9652412056 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.157890184955892 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6302330856 + - -0.349677839 + - -0.0531933421 + - - 0.4914288279 + - 0.6449842747 + - 0.0903788739 + - - -1.1569589469 + - -0.1000888523 + - -0.0791272631 + - - 1.5784981831 + - -0.862384625 + - -1.013250785 + - - 1.5883548003 + - -1.1047650145 + - 0.7329451839 + - - 2.5940295587 + - 0.1584442382 + - 0.0190470855 + - - 0.531515532 + - 1.395142678 + - -0.7000941256 + - - 0.545688384 + - 1.1771032919 + - 1.0390344533 + - - -1.0567147895 + - -0.9339575461 + - 0.9652412056 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.937011358056413 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6302330856 + - -0.349677839 + - -0.0531933421 + - - 0.4914288279 + - 0.6449842747 + - 0.0903788739 + - - -1.1569589469 + - -0.1000888523 + - -0.0791272631 + - - 1.5784981831 + - -0.862384625 + - -1.013250785 + - - 1.5883548003 + - -1.1047650145 + - 0.7329451839 + - - 2.5940295587 + - 0.1584442382 + - 0.0190470855 + - - 0.531515532 + - 1.395142678 + - -0.7000941256 + - - 0.545688384 + - 1.1771032919 + - 1.0390344533 + - - -1.0567147895 + - -0.9339575461 + - 0.9652412056 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.542217005062746 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6302330856 + - -0.349677839 + - -0.0531933421 + - - 0.4914288279 + - 0.6449842747 + - 0.0903788739 + - - -1.1569589469 + - -0.1000888523 + - -0.0791272631 + - - 1.5784981831 + - -0.862384625 + - -1.013250785 + - - 1.5883548003 + - -1.1047650145 + - 0.7329451839 + - - 2.5940295587 + - 0.1584442382 + - 0.0190470855 + - - 0.531515532 + - 1.395142678 + - -0.7000941256 + - - 0.545688384 + - 1.1771032919 + - 1.0390344533 + - - -1.0567147895 + - -0.9339575461 + - 0.9652412056 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.125650189744151 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.639278 + - -0.349848 + - -0.057384 + - - 0.489777 + - 0.634858 + - 0.089934 + - - -1.167661 + - -0.107223 + - -0.090983 + - - 1.594759 + - -0.865998 + - -1.027359 + - - 1.610611 + - -1.115383 + - 0.733339 + - - 2.60663 + - 0.171844 + - 0.015571 + - - 0.529389 + - 1.400147 + - -0.700035 + - - 0.542231 + - 1.170154 + - 1.049624 + - - -1.098939 + - -0.913751 + - 0.988276 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.378318191983228 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.640591 + - -0.351746 + - -0.055548 + - - 0.494558 + - 0.644208 + - 0.091314 + - - -1.178299 + - -0.096519 + - -0.07916 + - - 1.592296 + - -0.868002 + - -1.017874 + - - 1.609637 + - -1.108756 + - 0.734369 + - - 2.604751 + - 0.165309 + - 0.013565 + - - 0.528037 + - 1.397398 + - -0.70123 + - - 0.546803 + - 1.177321 + - 1.043774 + - - -1.092299 + - -0.934412 + - 0.971773 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.639438336319536 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6303627584 + - -0.3495059426 + - -0.0530136575 + - - 0.491049427 + - 0.6448235836 + - 0.0901761487 + - - -1.1568026718 + - -0.1004558951 + - -0.0793322892 + - - 1.5765216195 + - -0.8645382291 + - -1.0117470722 + - - 1.5899507226 + - -1.102955351 + - 0.7348132695 + - - 2.5944591056 + - 0.1584910047 + - 0.0163843731 + - - 0.5310358411 + - 1.3942071576 + - -0.7011065689 + - - 0.5458322766 + - 1.1784425267 + - 1.0381331419 + - - -1.0574299289 + - -0.9282586333 + - 0.9698645359 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.019543754173265 + value: -11.99667803155077 class: ThermoData xyz_dict: coords: @@ -69,6 +482,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.978477184775572 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.633765 + - -0.349939 + - -0.054751 + - - 0.491183 + - 0.639901 + - 0.090336 + - - -1.160338 + - -0.09847 + - -0.080283 + - - 1.585414 + - -0.863479 + - -1.015278 + - - 1.59913 + - -1.104868 + - 0.732772 + - - 2.594614 + - 0.165373 + - 0.015805 + - - 0.531146 + - 1.392539 + - -0.698427 + - - 0.545898 + - 1.16991 + - 1.041013 + - - -1.074737 + - -0.926165 + - 0.969794 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 02fa2be70b..6de2488c0c 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -10,13 +10,780 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.21809573627265 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2179978232 + - -0.2226390037 + - -2.686e-06 + - - -0.0814557941 + - 0.5480229782 + - 5.8864e-06 + - - -1.1485922342 + - -0.3952140833 + - 7.7864e-06 + - - 1.2825518289 + - -0.8572387543 + - 0.8838356219 + - - 1.282295146 + - -0.8575751274 + - -0.8836180677 + - - 2.0670387049 + - 0.4617682755 + - -0.000256659 + - - -0.1394291808 + - 1.1909137817 + - 0.8852738017 + - - -0.1394322368 + - 1.1909209668 + - -0.8852564723 + - - -1.9835385636 + - 0.0806196767 + - -5.97185e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.77396394713689 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2179978232 + - -0.2226390037 + - -2.686e-06 + - - -0.0814557941 + - 0.5480229782 + - 5.8864e-06 + - - -1.1485922342 + - -0.3952140833 + - 7.7864e-06 + - - 1.2825518289 + - -0.8572387543 + - 0.8838356219 + - - 1.282295146 + - -0.8575751274 + - -0.8836180677 + - - 2.0670387049 + - 0.4617682755 + - -0.000256659 + - - -0.1394291808 + - 1.1909137817 + - 0.8852738017 + - - -0.1394322368 + - 1.1909209668 + - -0.8852564723 + - - -1.9835385636 + - 0.0806196767 + - -5.97185e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.40109948274996 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2179978232 + - -0.2226390037 + - -2.686e-06 + - - -0.0814557941 + - 0.5480229782 + - 5.8864e-06 + - - -1.1485922342 + - -0.3952140833 + - 7.7864e-06 + - - 1.2825518289 + - -0.8572387543 + - 0.8838356219 + - - 1.282295146 + - -0.8575751274 + - -0.8836180677 + - - 2.0670387049 + - 0.4617682755 + - -0.000256659 + - - -0.1394291808 + - 1.1909137817 + - 0.8852738017 + - - -0.1394322368 + - 1.1909209668 + - -0.8852564723 + - - -1.9835385636 + - 0.0806196767 + - -5.97185e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.10432876660339 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2179978232 + - -0.2226390037 + - -2.686e-06 + - - -0.0814557941 + - 0.5480229782 + - 5.8864e-06 + - - -1.1485922342 + - -0.3952140833 + - 7.7864e-06 + - - 1.2825518289 + - -0.8572387543 + - 0.8838356219 + - - 1.282295146 + - -0.8575751274 + - -0.8836180677 + - - 2.0670387049 + - 0.4617682755 + - -0.000256659 + - - -0.1394291808 + - 1.1909137817 + - 0.8852738017 + - - -0.1394322368 + - 1.1909209668 + - -0.8852564723 + - - -1.9835385636 + - 0.0806196767 + - -5.97185e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.327727761829394 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.215995 + - -0.222288 + - -9.0e-06 + - - -0.09459 + - 0.536168 + - -3.0e-05 + - - -1.148438 + - -0.394449 + - 7.6e-05 + - - 1.285994 + - -0.864621 + - 0.890074 + - - 1.28594 + - -0.864762 + - -0.889995 + - - 2.069628 + - 0.471294 + - -9.0e-05 + - - -0.138398 + - 1.196615 + - 0.889416 + - - -0.138452 + - 1.196475 + - -0.889576 + - - -1.980244 + - 0.085148 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.46081785807899 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.216716 + - -0.223259 + - -9.0e-06 + - - -0.085669 + - 0.5432 + - -3.0e-05 + - - -1.149334 + - -0.391627 + - 7.4e-05 + - - 1.284835 + - -0.858023 + - 0.884353 + - - 1.284782 + - -0.858162 + - -0.884276 + - - 2.06337 + - 0.465198 + - -8.9e-05 + - - -0.138488 + - 1.189274 + - 0.885598 + - - -0.138541 + - 1.189136 + - -0.885757 + - - -1.980237 + - 0.083842 + - 6.5e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.10513802493541 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.219238 + - -0.22341 + - -8.0e-06 + - - -0.082779 + - 0.547381 + - -2.6e-05 + - - -1.153557 + - -0.395846 + - 7.2e-05 + - - 1.286527 + - -0.858706 + - 0.884319 + - - 1.28645 + - -0.858865 + - -0.884227 + - - 2.068435 + - 0.4626 + - -0.000107 + - - -0.138879 + - 1.192417 + - 0.885896 + - - -0.138928 + - 1.192292 + - -0.886035 + - - -1.989072 + - 0.081715 + - 4.6e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.726903402050105 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.225635 + - -0.220705 + - -1.0e-05 + - - -0.075738 + - 0.573443 + - -3.2e-05 + - - -1.142174 + - -0.400638 + - 7.4e-05 + - - 1.263139 + - -0.852469 + - 0.877665 + - - 1.263087 + - -0.852602 + - -0.877592 + - - 2.082683 + - 0.4424 + - -8.6e-05 + - - -0.127079 + - 1.208183 + - 0.878725 + - - -0.127131 + - 1.208049 + - -0.878882 + - - -2.004986 + - 0.033919 + - 6.7e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.93864728213011 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.219557 + - -0.222281 + - -9.0e-06 + - - -0.087454 + - 0.548783 + - -3.0e-05 + - - -1.15213 + - -0.401329 + - 7.7e-05 + - - 1.283848 + - -0.859671 + - 0.884941 + - - 1.283796 + - -0.859808 + - -0.884865 + - - 2.073357 + - 0.460752 + - -8.8e-05 + - - -0.139895 + - 1.196131 + - 0.887492 + - - -0.139949 + - 1.195991 + - -0.887651 + - - -1.983693 + - 0.081012 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.22493565572183 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.219957 + - -0.224362 + - -9.0e-06 + - - -0.090669 + - 0.545249 + - -3.0e-05 + - - -1.151783 + - -0.399366 + - 7.7e-05 + - - 1.287252 + - -0.862542 + - 0.88587 + - - 1.2872 + - -0.86268 + - -0.885793 + - - 2.070821 + - 0.463555 + - -8.8e-05 + - - -0.141034 + - 1.198158 + - 0.886366 + - - -0.141088 + - 1.198019 + - -0.886526 + - - -1.98322 + - 0.083548 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.30485681473898 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.219957 + - -0.224362 + - -9.0e-06 + - - -0.090669 + - 0.545249 + - -3.0e-05 + - - -1.151783 + - -0.399366 + - 7.7e-05 + - - 1.287252 + - -0.862542 + - 0.88587 + - - 1.2872 + - -0.86268 + - -0.885793 + - - 2.070821 + - 0.463555 + - -8.8e-05 + - - -0.141034 + - 1.198158 + - 0.886366 + - - -0.141088 + - 1.198019 + - -0.886526 + - - -1.98322 + - 0.083548 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.19366626911347 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.219554 + - -0.22228 + - -9.0e-06 + - - -0.08745 + - 0.548789 + - -2.6e-05 + - - -1.152125 + - -0.401335 + - 7.4e-05 + - - 1.283853 + - -0.859661 + - 0.884947 + - - 1.28378 + - -0.859815 + - -0.88486 + - - 2.073355 + - 0.460747 + - -0.000103 + - - -0.139896 + - 1.196124 + - 0.887503 + - - -0.139947 + - 1.195996 + - -0.887646 + - - -1.983687 + - 0.081013 + - 4.8e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.45425194065519 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2170422938 + - -0.2223643704 + - -3.428e-06 + - - -0.0825430255 + - 0.5479599361 + - 6.7504e-06 + - - -1.1471792838 + - -0.3958085887 + - 9.4341e-06 + - - 1.2803929083 + - -0.8573065399 + - 0.8836887948 + - - 1.2801440173 + - -0.8576246248 + - -0.8834848482 + - - 2.0670421746 + - 0.4608810217 + - -0.0002463952 + - - -0.1384446799 + - 1.1919579398 + - 0.885302166 + - - -0.1384492347 + - 1.1919644837 + - -0.8852835214 + - - -1.9802465249 + - 0.0830230355 + - -7.16027e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.39690175491793 + value: -55.210123347203236 class: ThermoData xyz_dict: coords: @@ -69,6 +836,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.99427770725384 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.216716 + - -0.223259 + - -9.0e-06 + - - -0.085669 + - 0.5432 + - -3.0e-05 + - - -1.149334 + - -0.391627 + - 7.4e-05 + - - 1.284835 + - -0.858023 + - 0.884353 + - - 1.284782 + - -0.858162 + - -0.884276 + - - 2.06337 + - 0.465198 + - -8.9e-05 + - - -0.138488 + - 1.189274 + - 0.885598 + - - -0.138541 + - 1.189136 + - -0.885757 + - - -1.980237 + - 0.083842 + - 6.5e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 6dc6301944..a20e6845ee 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -8,13 +8,650 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.533181794461232 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1937524318 + - -0.2075912415 + - 0.0 + - - 0.0390200961 + - 0.4413335287 + - 0.0 + - - -1.2019676735 + - -0.1132319923 + - 0.0 + - - 1.2441806427 + - -1.2901860258 + - 0.0 + - - 2.1199429493 + - 0.345777628 + - 0.0 + - - -0.0242137354 + - 1.5218486678 + - 0.0 + - - -1.1208036352 + - -1.0740380554 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.20944988956799 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1937524318 + - -0.2075912415 + - 0.0 + - - 0.0390200961 + - 0.4413335287 + - 0.0 + - - -1.2019676735 + - -0.1132319923 + - 0.0 + - - 1.2441806427 + - -1.2901860258 + - 0.0 + - - 2.1199429493 + - 0.345777628 + - 0.0 + - - -0.0242137354 + - 1.5218486678 + - 0.0 + - - -1.1208036352 + - -1.0740380554 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.775580870004127 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1937524318 + - -0.2075912415 + - 0.0 + - - 0.0390200961 + - 0.4413335287 + - 0.0 + - - -1.2019676735 + - -0.1132319923 + - 0.0 + - - 1.2441806427 + - -1.2901860258 + - 0.0 + - - 2.1199429493 + - 0.345777628 + - 0.0 + - - -0.0242137354 + - 1.5218486678 + - 0.0 + - - -1.1208036352 + - -1.0740380554 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.643291471079557 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1937524318 + - -0.2075912415 + - 0.0 + - - 0.0390200961 + - 0.4413335287 + - 0.0 + - - -1.2019676735 + - -0.1132319923 + - 0.0 + - - 1.2441806427 + - -1.2901860258 + - 0.0 + - - 2.1199429493 + - 0.345777628 + - 0.0 + - - -0.0242137354 + - 1.5218486678 + - 0.0 + - - -1.1208036352 + - -1.0740380554 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.263024728245586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.195848 + - -0.210365 + - 0.0 + - - 0.027906 + - 0.435945 + - 0.0 + - - -1.202835 + - -0.109205 + - 0.0 + - - 1.254923 + - -1.303152 + - 0.0 + - - 2.129388 + - 0.351926 + - 0.0 + - - -0.028687 + - 1.528552 + - 0.0 + - - -1.126634 + - -1.06979 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.295617644855255 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.193312 + - -0.208466 + - 0.0 + - - 0.035888 + - 0.437119 + - 0.0 + - - -1.19933 + - -0.111074 + - 0.0 + - - 1.251243 + - -1.291036 + - 0.0 + - - 2.118568 + - 0.347598 + - 0.0 + - - -0.02448 + - 1.518592 + - 0.0 + - - -1.125289 + - -1.068822 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.6113278973201 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.19705 + - -0.207599 + - 0.0 + - - 0.037831 + - 0.439758 + - 0.0 + - - -1.205176 + - -0.110664 + - 0.0 + - - 1.254648 + - -1.289856 + - 0.0 + - - 2.124045 + - 0.345309 + - 0.0 + - - -0.026432 + - 1.520548 + - 0.0 + - - -1.132054 + - -1.073584 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.539921502360965 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.20417 + - -0.197832 + - 0.0 + - - 0.054836 + - 0.43874 + - -0.0 + - - -1.20414 + - -0.117806 + - 0.0 + - - 1.270473 + - -1.269508 + - -0.0 + - - 2.124268 + - 0.347953 + - -0.0 + - - -0.013878 + - 1.505837 + - -0.0 + - - -1.185817 + - -1.083471 + - -0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.98177960934849 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.198509 + - -0.20874 + - 0.0 + - - 0.035537 + - 0.438272 + - 0.0 + - - -1.209962 + - -0.108844 + - 0.0 + - - 1.258609 + - -1.292522 + - 0.0 + - - 2.126687 + - 0.345196 + - 0.0 + - - -0.029172 + - 1.52068 + - 0.0 + - - -1.130296 + - -1.07013 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.48825612045864 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.197669 + - -0.208842 + - 0.0 + - - 0.035039 + - 0.436829 + - 0.0 + - - -1.209277 + - -0.107455 + - 0.0 + - - 1.259491 + - -1.292811 + - 0.0 + - - 2.127092 + - 0.344412 + - -0.0 + - - -0.03105 + - 1.520618 + - -0.0 + - - -1.129052 + - -1.068838 + - -0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.29222976621401 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.197669 + - -0.208842 + - -0.0 + - - 0.035039 + - 0.436829 + - 0.0 + - - -1.209277 + - -0.107455 + - -0.0 + - - 1.259491 + - -1.292811 + - 0.0 + - - 2.127092 + - 0.344412 + - 0.0 + - - -0.03105 + - 1.520618 + - 0.0 + - - -1.129052 + - -1.068838 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.128024934660054 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.198506 + - -0.208738 + - -0.0 + - - 0.035538 + - 0.438278 + - -0.0 + - - -1.209963 + - -0.108848 + - 0.0 + - - 1.258605 + - -1.292519 + - -0.0 + - - 2.126686 + - 0.345193 + - 0.0 + - - -0.029164 + - 1.520684 + - 0.0 + - - -1.130297 + - -1.070137 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.199715615669504 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1939255731 + - -0.2066998786 + - 0.0 + - - 0.0379917071 + - 0.4405755619 + - 0.0 + - - -1.2017938808 + - -0.1135354252 + - 0.0 + - - 1.2461209067 + - -1.2891827496 + - 0.0 + - - 2.1198660308 + - 0.3469950634 + - 0.0 + - - -0.0262286082 + - 1.5211605506 + - 0.0 + - - -1.1169109641 + - -1.0739435619 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.516728603069723 + value: -28.447208145763828 class: ThermoData xyz_dict: coords: @@ -57,6 +694,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.5974527000275 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.193312 + - -0.208466 + - 0.0 + - - 0.035888 + - 0.437119 + - 0.0 + - - -1.19933 + - -0.111074 + - 0.0 + - - 1.251243 + - -1.291036 + - 0.0 + - - 2.118568 + - 0.347598 + - 0.0 + - - -0.02448 + - 1.518592 + - 0.0 + - - -1.125289 + - -1.068822 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index e2614632c1..42633c32c4 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -9,13 +9,661 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.44126099823744 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1752267163 + - -0.2059046348 + - -1.937e-07 + - - -0.2113003312 + - 0.4869782474 + - 1.1655e-06 + - - -1.2428279213 + - -0.3620233531 + - -1.0141e-06 + - - 1.2613756989 + - -0.8457398926 + - 0.8840535765 + - - 1.261224207 + - -0.8459676549 + - -0.8839027099 + - - 2.0033079765 + - 0.5193953552 + - -0.000162375 + - - -0.1834234588 + - 1.1910216712 + - 0.8854155279 + - - -0.1834193639 + - 1.1910356704 + - -0.8854017379 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.7328526405832 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1752267163 + - -0.2059046348 + - -1.937e-07 + - - -0.2113003312 + - 0.4869782474 + - 1.1655e-06 + - - -1.2428279213 + - -0.3620233531 + - -1.0141e-06 + - - 1.2613756989 + - -0.8457398926 + - 0.8840535765 + - - 1.261224207 + - -0.8459676549 + - -0.8839027099 + - - 2.0033079765 + - 0.5193953552 + - -0.000162375 + - - -0.1834234588 + - 1.1910216712 + - 0.8854155279 + - - -0.1834193639 + - 1.1910356704 + - -0.8854017379 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.47795817238352 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1752267163 + - -0.2059046348 + - -1.937e-07 + - - -0.2113003312 + - 0.4869782474 + - 1.1655e-06 + - - -1.2428279213 + - -0.3620233531 + - -1.0141e-06 + - - 1.2613756989 + - -0.8457398926 + - 0.8840535765 + - - 1.261224207 + - -0.8459676549 + - -0.8839027099 + - - 2.0033079765 + - 0.5193953552 + - -0.000162375 + - - -0.1834234588 + - 1.1910216712 + - 0.8854155279 + - - -0.1834193639 + - 1.1910356704 + - -0.8854017379 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.18573487776002 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1752267163 + - -0.2059046348 + - -1.937e-07 + - - -0.2113003312 + - 0.4869782474 + - 1.1655e-06 + - - -1.2428279213 + - -0.3620233531 + - -1.0141e-06 + - - 1.2613756989 + - -0.8457398926 + - 0.8840535765 + - - 1.261224207 + - -0.8459676549 + - -0.8839027099 + - - 2.0033079765 + - 0.5193953552 + - -0.000162375 + - - -0.1834234588 + - 1.1910216712 + - 0.8854155279 + - - -0.1834193639 + - 1.1910356704 + - -0.8854017379 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.548772528465285 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.172909 + - -0.203785 + - -3.0e-06 + - - -0.245409 + - 0.463261 + - 6.0e-06 + - - -1.238876 + - -0.370572 + - 8.6e-05 + - - 1.265362 + - -0.855842 + - 0.88854 + - - 1.265303 + - -0.855942 + - -0.888478 + - - 2.010048 + - 0.52694 + - -7.2e-05 + - - -0.174558 + - 1.212418 + - 0.892803 + - - -0.174617 + - 1.212317 + - -0.89288 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.008676367127453 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.174061 + - -0.206667 + - -3.0e-06 + - - -0.223215 + - 0.479571 + - 4.0e-06 + - - -1.238777 + - -0.361602 + - 8.6e-05 + - - 1.263188 + - -0.847192 + - 0.884789 + - - 1.263131 + - -0.847292 + - -0.884728 + - - 2.002497 + - 0.520301 + - -7.1e-05 + - - -0.180331 + - 1.195889 + - 0.8873 + - - -0.18039 + - 1.195788 + - -0.887375 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.17375322499044 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.175396 + - -0.207852 + - -5.0e-06 + - - -0.225319 + - 0.480813 + - 8.0e-06 + - - -1.242766 + - -0.363056 + - 6.8e-05 + - - 1.265578 + - -0.8488 + - 0.884715 + - - 1.265508 + - -0.848927 + - -0.88464 + - - 2.004461 + - 0.520094 + - -9.0e-05 + - - -0.181325 + - 1.198305 + - 0.888651 + - - -0.18137 + - 1.198219 + - -0.888706 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.3282017615096 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.186698 + - -0.204809 + - -3.0e-06 + - - -0.236745 + - 0.488938 + - 5.0e-06 + - - -1.256691 + - -0.386981 + - 8.7e-05 + - - 1.260451 + - -0.840966 + - 0.878347 + - - 1.260394 + - -0.841063 + - -0.878288 + - - 2.012871 + - 0.509659 + - -7.0e-05 + - - -0.173379 + - 1.202058 + - 0.872461 + - - -0.173436 + - 1.20196 + - -0.872536 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.80897102306638 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.178169 + - -0.204232 + - -3.0e-06 + - - -0.238816 + - 0.474739 + - 5.0e-06 + - - -1.240841 + - -0.370204 + - 8.6e-05 + - - 1.263329 + - -0.850967 + - 0.88415 + - - 1.263271 + - -0.851066 + - -0.884089 + - - 2.014995 + - 0.519307 + - -7.1e-05 + - - -0.179942 + - 1.20566 + - 0.893774 + - - -0.180001 + - 1.205559 + - -0.89385 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.57535801830089 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.174258 + - -0.2066 + - -3.0e-06 + - - -0.247866 + - 0.469978 + - 6.0e-06 + - - -1.249141 + - -0.366857 + - 8.6e-05 + - - 1.274456 + - -0.854117 + - 0.883922 + - - 1.274399 + - -0.854216 + - -0.883861 + - - 2.00928 + - 0.518816 + - -7.0e-05 + - - -0.177582 + - 1.210946 + - 0.888259 + - - -0.177641 + - 1.210845 + - -0.888335 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.98812622768603 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.174258 + - -0.2066 + - -3.0e-06 + - - -0.247866 + - 0.469978 + - 6.0e-06 + - - -1.249141 + - -0.366857 + - 8.6e-05 + - - 1.274456 + - -0.854117 + - 0.883922 + - - 1.274399 + - -0.854216 + - -0.883861 + - - 2.00928 + - 0.518816 + - -7.0e-05 + - - -0.177582 + - 1.210946 + - 0.888259 + - - -0.177641 + - 1.210845 + - -0.888335 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.923486106544715 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.173781784 + - -0.2043258665 + - 6.71e-08 + - - -0.2193192207 + - 0.4849296756 + - 1.5e-06 + - - -1.2361989037 + - -0.3634420666 + - -6.958e-07 + - - 1.2572925992 + - -0.8454136801 + - 0.8838777719 + - - 1.2571737977 + - -0.8455793462 + - -0.8837678424 + - - 2.0058587512 + - 0.5171910435 + - -0.0001216478 + - - -0.1787564371 + - 1.1988542686 + - 0.8862996861 + - - -0.1787528612 + - 1.1988613923 + - -0.8862918043 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.644381803465805 + value: -41.021212248151244 class: ThermoData xyz_dict: coords: @@ -63,6 +711,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.12317003584536 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.174061 + - -0.206667 + - -3.0e-06 + - - -0.223215 + - 0.479571 + - 4.0e-06 + - - -1.238777 + - -0.361602 + - 8.6e-05 + - - 1.263188 + - -0.847192 + - 0.884789 + - - 1.263131 + - -0.847292 + - -0.884728 + - - 2.002497 + - 0.520301 + - -7.1e-05 + - - -0.180331 + - 1.195889 + - 0.8873 + - - -0.18039 + - 1.195788 + - -0.887375 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index 72c6f19120..b5a7df51c4 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -10,13 +10,337 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.4399293409054907 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1826721286 + - -0.1954070024 + - 8.61e-08 + - - -0.1773440859 + - 0.4787754644 + - -9.833e-07 + - - -1.2499597668 + - -0.3639080302 + - -2.9131e-06 + - - 1.2943711427 + - -0.8234192322 + - 0.8835939676 + - - 1.2941666284 + - -0.8237941003 + - -0.8833530718 + - - 1.9817933632 + - 0.5476151756 + - -0.0002508531 + - - -0.3013022599 + - 1.1553521897 + - -0.864656667 + - - -0.3013189963 + - 1.1552994359 + - 0.8646953125 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.150634233603812 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1826721286 + - -0.1954070024 + - 8.61e-08 + - - -0.1773440859 + - 0.4787754644 + - -9.833e-07 + - - -1.2499597668 + - -0.3639080302 + - -2.9131e-06 + - - 1.2943711427 + - -0.8234192322 + - 0.8835939676 + - - 1.2941666284 + - -0.8237941003 + - -0.8833530718 + - - 1.9817933632 + - 0.5476151756 + - -0.0002508531 + - - -0.3013022599 + - 1.1553521897 + - -0.864656667 + - - -0.3013189963 + - 1.1552994359 + - 0.8646953125 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.009301585066001 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1826721286 + - -0.1954070024 + - 8.61e-08 + - - -0.1773440859 + - 0.4787754644 + - -9.833e-07 + - - -1.2499597668 + - -0.3639080302 + - -2.9131e-06 + - - 1.2943711427 + - -0.8234192322 + - 0.8835939676 + - - 1.2941666284 + - -0.8237941003 + - -0.8833530718 + - - 1.9817933632 + - 0.5476151756 + - -0.0002508531 + - - -0.3013022599 + - 1.1553521897 + - -0.864656667 + - - -0.3013189963 + - 1.1552994359 + - 0.8646953125 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.355431881086482 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.183906 + - -0.196495 + - -1.0e-06 + - - -0.181375 + - 0.475295 + - -2.0e-06 + - - -1.256441 + - -0.362469 + - 0.000134 + - - 1.298404 + - -0.82514 + - 0.884058 + - - 1.29832 + - -0.825307 + - -0.883953 + - - 1.982554 + - 0.54885 + - -0.000111 + - - -0.301182 + - 1.157822 + - -0.864169 + - - -0.301109 + - 1.157957 + - 0.86407 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.242022041233165 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.135347961 + - -0.2169250637 + - 1.1462e-06 + - - -0.2012448674 + - 0.5512066472 + - 1.9149e-06 + - - -1.186098185 + - -0.3978120085 + - 1.4683e-06 + - - 1.2118085814 + - -0.8426975843 + - 0.8868491199 + - - 1.211716638 + - -0.8428467859 + - -0.8867490609 + - - 1.9498838875 + - 0.5063537696 + - -0.0001022695 + - - -0.2446201173 + - 1.1779783069 + - -0.9000561459 + - - -0.2446220707 + - 1.1780188609 + - 0.9000282434 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.617080065271936 + value: -4.993344013556878 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index c830aa0539..fba7b0cf39 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -14,13 +14,961 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? 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N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.337923926791028 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.544588 + - -1.006669 + - -0.142476 + - - 1.810482 + - -0.121745 + - -0.029304 + - - 0.858123 + - 1.000249 + - 0.117367 + - - -0.425224 + - 0.700834 + - -0.354268 + - - -1.121275 + - -0.266265 + - 0.429625 + - - -2.498984 + - -0.458089 + - -0.176469 + - - 1.227328 + - 1.84805 + - -0.467794 + - - 0.849079 + - 1.30098 + - 1.177476 + - - -0.562163 + - -1.213156 + - 0.439893 + - - -1.193782 + - 0.088098 + - 1.470612 + - - -3.065275 + - -1.192532 + - 0.403405 + - - -2.417926 + - -0.816603 + - -1.206122 + - - -3.053456 + - 0.484381 + - -0.181464 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.511376743794303 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4911359155 + - -1.0261470872 + - -0.1161864264 + - - 1.7783607746 + - -0.1325839811 + - -0.0175214588 + - - 0.8470236135 + - 1.0097479862 + - 0.1162439965 + - - -0.4334808228 + - 0.7190310264 + - -0.3598497245 + - - -1.1115449949 + - -0.2624572936 + - 0.4196738312 + - - -2.4856722491 + - -0.4596085374 + - -0.1714941477 + - - 1.2360882359 + - 1.840270267 + - -0.4709374557 + - - 0.8328494548 + - 1.3088060083 + - 1.1714622131 + - - -0.5418080451 + - -1.1982190622 + - 0.4090563944 + - - -1.1739460726 + - 0.0834944896 + - 1.4595241183 + - - -3.0363470983 + - -1.2055300571 + - 0.4016181087 + - - -2.4088858361 + - -0.8028151746 + - -1.2027513994 + - - -3.0470583285 + - 0.4741858838 + - -0.157282526 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.752408907441996 + value: -15.587745697346623 class: ThermoData xyz_dict: coords: @@ -93,6 +1041,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.09057856791655 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.515892 + - -1.009849 + - -0.119142 + - - 1.791695 + - -0.126457 + - -0.019846 + - - 0.848669 + - 1.002949 + - 0.114958 + - - -0.426628 + - 0.706441 + - -0.353974 + - - -1.114787 + - -0.263906 + - 0.419596 + - - -2.489167 + - -0.456031 + - -0.172846 + - - 1.229444 + - 1.837758 + - -0.473922 + - - 0.838818 + - 1.304663 + - 1.170935 + - - -0.555182 + - -1.207145 + - 0.414929 + - - -1.181561 + - 0.081741 + - 1.46012 + - - -3.042327 + - -1.197414 + - 0.405042 + - - -2.415326 + - -0.805306 + - -1.20283 + - - -3.048026 + - 0.48009 + - -0.162538 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index cfcfcb66f6..f5bc6f11df 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -14,13 +14,961 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.72823792663466 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0307238593 + - -0.5874177918 + - -2.1791e-05 + - - 1.3513973947 + - 0.5547501743 + - -1.41857e-05 + - - 0.0111555635 + - 0.7238959884 + - 5.85589e-05 + - - -0.7775835792 + - -0.4592153952 + - 4.46706e-05 + - - -2.2304262467 + - -0.0491302778 + - -4.78799e-05 + - - 3.1094672022 + - -0.5446358978 + - -0.0001074678 + - - 1.5634001339 + - -1.5606589545 + - 6.04341e-05 + - - 1.8504976406 + - 1.5157596468 + - -8.48975e-05 + - - -0.5332129362 + - -1.0554936706 + - -0.8853318103 + - - -0.5333065028 + - -1.0554655904 + - 0.8854666894 + - - -2.4613129405 + - 0.5442630416 + - 0.8841930956 + - - -2.4611169066 + - 0.5444465165 + - -0.884217517 + - - -2.8683287673 + - -0.9333032564 + - -0.0002118818 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.565784873327345 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0307238593 + - -0.5874177918 + - -2.1791e-05 + - - 1.3513973947 + - 0.5547501743 + - -1.41857e-05 + - - 0.0111555635 + - 0.7238959884 + - 5.85589e-05 + - - -0.7775835792 + - -0.4592153952 + - 4.46706e-05 + - - -2.2304262467 + - -0.0491302778 + - -4.78799e-05 + - - 3.1094672022 + - -0.5446358978 + - -0.0001074678 + - - 1.5634001339 + - -1.5606589545 + - 6.04341e-05 + - - 1.8504976406 + - 1.5157596468 + - -8.48975e-05 + - - -0.5332129362 + - -1.0554936706 + - -0.8853318103 + - - -0.5333065028 + - -1.0554655904 + - 0.8854666894 + - - -2.4613129405 + - 0.5442630416 + - 0.8841930956 + - - -2.4611169066 + - 0.5444465165 + - -0.884217517 + - - -2.8683287673 + - -0.9333032564 + - -0.0002118818 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.130154385490094 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0307238593 + - -0.5874177918 + - -2.1791e-05 + - - 1.3513973947 + - 0.5547501743 + - -1.41857e-05 + - - 0.0111555635 + - 0.7238959884 + - 5.85589e-05 + - - -0.7775835792 + - -0.4592153952 + - 4.46706e-05 + - - -2.2304262467 + - -0.0491302778 + - -4.78799e-05 + - - 3.1094672022 + - -0.5446358978 + - -0.0001074678 + - - 1.5634001339 + - -1.5606589545 + - 6.04341e-05 + - - 1.8504976406 + - 1.5157596468 + - -8.48975e-05 + - - -0.5332129362 + - -1.0554936706 + - -0.8853318103 + - - -0.5333065028 + - -1.0554655904 + - 0.8854666894 + - - -2.4613129405 + - 0.5442630416 + - 0.8841930956 + - - -2.4611169066 + - 0.5444465165 + - -0.884217517 + - - -2.8683287673 + - -0.9333032564 + - -0.0002118818 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.940911468492835 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0307238593 + - -0.5874177918 + - -2.1791e-05 + - - 1.3513973947 + - 0.5547501743 + - -1.41857e-05 + - - 0.0111555635 + - 0.7238959884 + - 5.85589e-05 + - - -0.7775835792 + - -0.4592153952 + - 4.46706e-05 + - - -2.2304262467 + - -0.0491302778 + - -4.78799e-05 + - - 3.1094672022 + - -0.5446358978 + - -0.0001074678 + - - 1.5634001339 + - -1.5606589545 + - 6.04341e-05 + - - 1.8504976406 + - 1.5157596468 + - -8.48975e-05 + - - -0.5332129362 + - -1.0554936706 + - -0.8853318103 + - - -0.5333065028 + - -1.0554655904 + - 0.8854666894 + - - -2.4613129405 + - 0.5442630416 + - 0.8841930956 + - - -2.4611169066 + - 0.5444465165 + - -0.884217517 + - - -2.8683287673 + - -0.9333032564 + - -0.0002118818 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.236147691151263 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.052808 + - -0.586167 + - 2.0e-06 + - - 1.347861 + - 0.550776 + - -3.0e-06 + - - 0.014791 + - 0.702347 + - -1.4e-05 + - - -0.7847 + - -0.459181 + - -2.2e-05 + - - -2.238045 + - -0.040923 + - -3.5e-05 + - - 3.14129 + - -0.527249 + - 1.1e-05 + - - 1.599691 + - -1.578375 + - -4.0e-06 + - - 1.840603 + - 1.52742 + - 3.0e-06 + - - -0.549286 + - -1.072279 + - -0.890186 + - - -0.549302 + - -1.07228 + - 0.890146 + - - -2.467931 + - 0.560493 + - 0.891061 + - - -2.467918 + - 0.560487 + - -0.891138 + - - -2.888508 + - -0.927275 + - -3.6e-05 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.31100125578284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.040932 + - -0.585715 + - 2.0e-06 + - - 1.349276 + - 0.549019 + - -3.0e-06 + - - 0.015083 + - 0.711039 + - -1.4e-05 + - - -0.781442 + - -0.459551 + - -2.2e-05 + - - -2.232841 + - -0.043796 + - -3.4e-05 + - - 3.119577 + - -0.533595 + - 1.1e-05 + - - 1.585328 + - -1.56523 + - -2.0e-06 + - - 1.842492 + - 1.51398 + - 1.0e-06 + - - -0.543967 + - -1.060252 + - -0.885622 + - - -0.543982 + - -1.060254 + - 0.88558 + - - -2.463482 + - 0.549918 + - 0.884876 + - - -2.463467 + - 0.549919 + - -0.884947 + - - -2.872154 + - -0.927689 + - -4.0e-05 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 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C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.9741985766317 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.056046 + - -0.586022 + - 2.0e-06 + - - 1.355224 + - 0.547846 + - -3.0e-06 + - - 0.013917 + - 0.712882 + - -1.5e-05 + - - -0.785914 + - -0.464544 + - -2.2e-05 + - - -2.243722 + - -0.041387 + - -3.4e-05 + - - 3.136803 + - -0.532279 + - 1.1e-05 + - - 1.607677 + - -1.570119 + - -2.0e-06 + - - 1.841516 + - 1.519268 + - 1.0e-06 + - - -0.547343 + - -1.069 + - -0.886603 + - - -0.547359 + - -1.069 + - 0.886563 + - - -2.472195 + - 0.556682 + - 0.88646 + - - -2.47218 + - 0.556682 + - -0.886532 + - - -2.891116 + - -0.923213 + - -4.0e-05 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.37050339605832 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.056046 + - -0.586022 + - 2.0e-06 + - - 1.355224 + - 0.547846 + - -3.0e-06 + - - 0.013917 + - 0.712882 + - -1.5e-05 + - - -0.785914 + - -0.464544 + - -2.2e-05 + - - -2.243722 + - -0.041387 + - -3.4e-05 + - - 3.136803 + - -0.532279 + - 1.1e-05 + - - 1.607677 + - -1.570119 + - -2.0e-06 + - - 1.841516 + - 1.519268 + - 1.0e-06 + - - -0.547343 + - -1.069 + - -0.886603 + - - -0.547359 + - -1.069 + - 0.886563 + - - -2.472195 + - 0.556682 + - 0.88646 + - - -2.47218 + - 0.556682 + - -0.886532 + - - -2.891116 + - -0.923213 + - -4.0e-05 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.99842355053512 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0310259454 + - -0.5866250282 + - -2.1541e-05 + - - 1.3505002985 + - 0.5546344639 + - -1.41937e-05 + - - 0.0106180228 + - 0.7235587831 + - 5.8463e-05 + - - -0.7772640545 + - -0.4597072371 + - 4.38918e-05 + - - -2.229980025 + - -0.0491526477 + - -4.73939e-05 + - - 3.1097316557 + - -0.543640927 + - -0.0001067449 + - - 1.5648686715 + - -1.5603754346 + - 6.10036e-05 + - - 1.8487769724 + - 1.5162205229 + - -8.49085e-05 + - - -0.5326867791 + - -1.0562709854 + - -0.8851610357 + - - -0.5327795196 + - -1.0562446067 + - 0.8852930225 + - - -2.4599806895 + - 0.5447122834 + - 0.8841205826 + - - -2.4597874654 + - 0.5448913673 + - -0.8841459673 + - - -2.8687800147 + - -0.9326597902 + - -0.0002082356 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.28355128144716 + value: -32.72685956802214 class: ThermoData xyz_dict: coords: @@ -93,6 +1041,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.07517615956688 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.040932 + - -0.585715 + - 2.0e-06 + - - 1.349276 + - 0.549019 + - -3.0e-06 + - - 0.015083 + - 0.711039 + - -1.4e-05 + - - -0.781442 + - -0.459551 + - -2.2e-05 + - - -2.232841 + - -0.043796 + - -3.4e-05 + - - 3.119577 + - -0.533595 + - 1.1e-05 + - - 1.585328 + - -1.56523 + - -2.0e-06 + - - 1.842492 + - 1.51398 + - 1.0e-06 + - - -0.543967 + - -1.060252 + - -0.885622 + - - -0.543982 + - -1.060254 + - 0.88558 + - - -2.463482 + - 0.549918 + - 0.884876 + - - -2.463467 + - 0.549919 + - -0.884947 + - - -2.872154 + - -0.927689 + - -4.0e-05 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index f9589b98ef..f251f11934 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -15,13 +15,97 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -106.93711166574226 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1261583084 + - -0.8839274396 + - -0.0002482411 + - - 1.0315099427 + - 0.144778643 + - 0.0003148956 + - - -0.1768018816 + - -0.435171158 + - 0.0005763398 + - - -1.3048943733 + - 0.450590266 + - 0.000697888 + - - -2.5519754571 + - -0.3989704946 + - -0.0006538531 + - - 1.1951530212 + - 1.3348513892 + - -0.0005519991 + - - 2.0368892985 + - -1.5185486336 + - 0.8818760726 + - - 3.0914424739 + - -0.3858092449 + - -0.004559491 + - - 2.0313969859 + - -1.5241612595 + - -0.877691044 + - - -1.2484843039 + - 1.0937615997 + - -0.8798048594 + - - -1.249412031 + - 1.092284056 + - 0.8823542594 + - - -2.5891766749 + - -1.0359790733 + - 0.8838923837 + - - -3.4359971699 + - 0.2406025327 + - -0.0005598643 + - - -2.5882582199 + - -1.0344176744 + - -0.8863663192 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -107.3652150807824 + value: -105.22020973858905 class: ThermoData xyz_dict: coords: @@ -99,6 +183,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -101.1007387129266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1261583084 + - -0.8839274396 + - -0.0002482411 + - - 1.0315099427 + - 0.144778643 + - 0.0003148956 + - - -0.1768018816 + - -0.435171158 + - 0.0005763398 + - - -1.3048943733 + - 0.450590266 + - 0.000697888 + - - -2.5519754571 + - -0.3989704946 + - -0.0006538531 + - - 1.1951530212 + - 1.3348513892 + - -0.0005519991 + - - 2.0368892985 + - -1.5185486336 + - 0.8818760726 + - - 3.0914424739 + - -0.3858092449 + - -0.004559491 + - - 2.0313969859 + - -1.5241612595 + - -0.877691044 + - - -1.2484843039 + - 1.0937615997 + - -0.8798048594 + - - -1.249412031 + - 1.092284056 + - 0.8823542594 + - - -2.5891766749 + - -1.0359790733 + - 0.8838923837 + - - -3.4359971699 + - 0.2406025327 + - -0.0005598643 + - - -2.5882582199 + - -1.0344176744 + - -0.8863663192 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethyl bromide.yml b/input/reference_sets/main/Ethyl bromide.yml index eab8c2790b..b51106117b 100644 --- a/input/reference_sets/main/Ethyl bromide.yml +++ b/input/reference_sets/main/Ethyl bromide.yml @@ -9,13 +9,445 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.246270359974575 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.062101 + - -0.400742 + - -1.1e-05 + - - 1.002747 + - 0.680729 + - -7.0e-05 + - - -0.803341 + - -0.056342 + - 0.000467 + - - 1.981239 + - -1.0396 + - -0.890873 + - - 3.060052 + - 0.065792 + - -0.000325 + - - 1.981593 + - -1.039157 + - 0.891201 + - - 1.064209 + - 1.318134 + - 0.890753 + - - 1.063859 + - 1.317694 + - -0.891231 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.167673169736952 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.061974 + - -0.399654 + - -1.2e-05 + - - 1.008922 + - 0.683663 + - -7.1e-05 + - - -0.797572 + - -0.058257 + - 0.000463 + - - 1.978307 + - -1.03159 + - -0.88396 + - - 3.052706 + - 0.061939 + - -0.000324 + - - 1.97866 + - -1.03115 + - 0.884284 + - - 1.064903 + - 1.310994 + - 0.885462 + - - 1.064557 + - 1.31056 + - -0.885934 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.999830867155897 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.064731 + - -0.39978 + - -1.1e-05 + - - 1.016986 + - 0.688517 + - -7.3e-05 + - - -0.81113 + - -0.063591 + - 0.000456 + - - 1.978606 + - -1.031552 + - -0.883722 + - - 3.058737 + - 0.057134 + - -0.000333 + - - 1.97897 + - -1.031102 + - 0.884056 + - - 1.062948 + - 1.313652 + - 0.886777 + - - 1.062611 + - 1.313228 + - -0.887238 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.07697037302548 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.06875 + - -0.401854 + - -1.4e-05 + - - 1.008423 + - 0.700009 + - -7.4e-05 + - - -0.793455 + - -0.07953 + - 0.00047 + - - 1.96981 + - -1.024924 + - -0.878657 + - - 3.057403 + - 0.046133 + - -0.000317 + - - 1.970156 + - -1.024496 + - 0.878971 + - - 1.065858 + - 1.315799 + - 0.881746 + - - 1.065512 + - 1.315369 + - -0.882216 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.22513354944611 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.06755 + - -0.401923 + - -1.2e-05 + - - 1.016493 + - 0.689489 + - -7.5e-05 + - - -0.823857 + - -0.059191 + - 0.000475 + - - 1.983735 + - -1.03481 + - -0.885106 + - - 3.062486 + - 0.057416 + - -0.000313 + - - 1.984075 + - -1.03438 + - 0.885422 + - - 1.061164 + - 1.315174 + - 0.888271 + - - 1.060812 + - 1.314732 + - -0.88875 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.48136130929152 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.066403 + - -0.402293 + - -1.2e-05 + - - 1.014334 + - 0.689444 + - -7.4e-05 + - - -0.815727 + - -0.061004 + - 0.00047 + - - 1.981749 + - -1.035904 + - -0.886172 + - - 3.062108 + - 0.057845 + - -0.00032 + - - 1.982097 + - -1.035468 + - 0.886493 + - - 1.060921 + - 1.317162 + - 0.888796 + - - 1.060572 + - 1.316724 + - -0.889271 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.443233481464823 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.066403 + - -0.402293 + - -1.2e-05 + - - 1.014334 + - 0.689444 + - -7.4e-05 + - - -0.815727 + - -0.061004 + - 0.00047 + - - 1.981749 + - -1.035904 + - -0.886172 + - - 3.062108 + - 0.057845 + - -0.00032 + - - 1.982097 + - -1.035468 + - 0.886493 + - - 1.060921 + - 1.317162 + - 0.888796 + - - 1.060572 + - 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value: -15.33039653881399 + value: -15.535729135073712 class: ThermoData xyz_dict: coords: @@ -63,6 +495,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.39435088112529 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.061974 + - -0.399654 + - -1.2e-05 + - - 1.008922 + - 0.683663 + - -7.1e-05 + - - -0.797572 + - -0.058257 + - 0.000463 + - - 1.978307 + - -1.03159 + - -0.88396 + - - 3.052706 + - 0.061939 + - -0.000324 + - - 1.97866 + - -1.03115 + - 0.884284 + - - 1.064903 + - 1.310994 + - 0.885462 + - - 1.064557 + - 1.31056 + - -0.885934 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index 83baaacb4b..9753ec54e0 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -16,13 +16,1081 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} calculated_data: + ? 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H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.565808291383515 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.73759 + - -0.029913 + - 0.638492 + - - -1.712647 + - -0.855263 + - -0.141786 + - - -0.688415 + - -0.011995 + - -0.910868 + - - 0.462376 + - 0.977612 + - 0.118632 + - - 1.607993 + - -0.307663 + - 0.745534 + - - 2.589902 + - -0.854104 + - -0.289416 + - - -2.245476 + - 0.613241 + - 1.373384 + - - -3.441813 + - -0.677727 + - 1.169355 + - - -3.317435 + - 0.612984 + - -0.033613 + - - -2.231388 + - -1.493578 + - -0.870092 + - - -1.189948 + - -1.539626 + - 0.537463 + - - -0.098235 + - -0.636058 + - -1.588121 + - - -1.19886 + - 0.731565 + - -1.532074 + - - 2.144522 + - 0.19122 + - 1.558069 + - - 1.024122 + - -1.112332 + - 1.202516 + - - 3.259759 + - -1.589048 + - 0.172161 + - - 2.072247 + - -1.353721 + - -1.113713 + - - 3.198278 + - -0.050629 + - 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32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.30191811198339 + value: -25.546493898893903 class: ThermoData xyz_dict: coords: @@ -123,6 +1475,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.401378470794796 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.445569 + - -0.220131 + - 0.714856 + - - -1.517065 + - -0.840108 + - -0.318822 + - - -0.645072 + - 0.166025 + - -1.063058 + - - 0.470803 + - 1.165016 + - -0.041815 + - - 1.457928 + - -0.10482 + - 0.788476 + - - 2.250628 + - -1.011464 + - -0.138437 + - - -1.88064 + - 0.297814 + - 1.490823 + - - -3.062544 + - -0.983252 + - 1.191412 + - - -3.112715 + - 0.510191 + - 0.250918 + - - -2.106572 + - -1.378032 + - -1.067546 + - - -0.881755 + - -1.592929 + - 0.156554 + - - -0.065502 + - -0.336454 + - -1.839063 + - - -1.271395 + - 0.907221 + - -1.565054 + - - 2.130339 + - 0.466288 + - 1.430734 + - - 0.814376 + - -0.68976 + - 1.448434 + - - 2.8758 + - -1.693445 + - 0.442141 + - - 1.592008 + - -1.619692 + - -0.760547 + - - 2.894338 + - -0.427501 + - -0.797157 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index 8a4673ab4d..4aac3c9a3b 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -9,13 +9,650 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.031546923328147 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.69136801 + - 0.0002671358 + - -0.0021344628 + - - 0.7909627042 + - 4.424e-06 + - -0.0162429431 + - - -1.1018398216 + - -0.8759110152 + - -0.5069422397 + - - -1.1014254411 + - 0.8927532757 + - -0.477301776 + - - -1.0878929565 + - -0.0176806527 + - 1.0227712829 + - - 1.3461972151 + - -0.9248376857 + - 0.0357647816 + - - 1.3473928389 + - 0.9240467193 + - 0.0359723869 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.115482299793207 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.69136801 + - 0.0002671358 + - -0.0021344628 + - - 0.7909627042 + - 4.424e-06 + - -0.0162429431 + - - -1.1018398216 + - -0.8759110152 + - -0.5069422397 + - - -1.1014254411 + - 0.8927532757 + - -0.477301776 + - - -1.0878929565 + - -0.0176806527 + - 1.0227712829 + - - 1.3461972151 + - -0.9248376857 + - 0.0357647816 + - - 1.3473928389 + - 0.9240467193 + - 0.0359723869 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.159327663381344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.69136801 + - 0.0002671358 + - -0.0021344628 + - - 0.7909627042 + - 4.424e-06 + - -0.0162429431 + - - -1.1018398216 + - -0.8759110152 + - -0.5069422397 + - - -1.1014254411 + - 0.8927532757 + - -0.477301776 + - - -1.0878929565 + - -0.0176806527 + - 1.0227712829 + - - 1.3461972151 + - -0.9248376857 + - 0.0357647816 + - - 1.3473928389 + - 0.9240467193 + - 0.0359723869 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.78134487436185 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.692035 + - 8.1e-05 + - -0.004227 + - - 0.793378 + - 0.000121 + - -0.026914 + - - -1.111144 + - -0.886198 + - -0.506097 + - - -1.110878 + - 0.89748 + - -0.486146 + - - -1.088918 + - -0.011473 + - 1.031399 + - - 1.355682 + - -0.935049 + - 0.03207 + - - 1.355941 + - 0.933681 + - 0.051803 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.869727296876036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.691315 + - 6.2e-05 + - -0.002869 + - - 0.790352 + - 6.6e-05 + - -0.0205 + - - -1.102342 + - -0.879713 + - -0.502477 + - - -1.102116 + - 0.890748 + - -0.482943 + - - -1.084881 + - -0.011225 + - 1.024053 + - - 1.346043 + - -0.92639 + - 0.028234 + - - 1.346285 + - 0.925095 + - 0.048389 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.606607255878064 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.443166552636452 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.692643 + - 5.9e-05 + - -0.00278 + - - 0.794839 + - 9.4e-05 + - -0.022968 + - - -1.107264 + - -0.880614 + - -0.502843 + - - -1.107041 + - 0.891624 + - -0.483347 + - - -1.090702 + - -0.011206 + - 1.025616 + - - 1.352301 + - -0.926909 + - 0.028959 + - - 1.352537 + - 0.925594 + - 0.049249 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.858849396613472 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.692101 + - 6.4e-05 + - -0.003163 + - - 0.79534 + - 0.000148 + - -0.027986 + - - -1.109211 + - -0.881209 + - -0.503029 + - - -1.108987 + - 0.892221 + - -0.48353 + - - -1.090238 + - -0.011208 + - 1.026441 + - - 1.353493 + - -0.927052 + - 0.031417 + - - 1.353731 + - 0.925678 + - 0.051737 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.908409008775383 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.692101 + - 6.4e-05 + - -0.003163 + - - 0.79534 + - 0.000148 + - -0.027986 + - - -1.109211 + - -0.881209 + - -0.503029 + - - -1.108987 + - 0.892221 + - -0.48353 + - - -1.090238 + - -0.011208 + - 1.026441 + - - 1.353493 + - -0.927052 + - 0.031417 + - - 1.353731 + - 0.925678 + - 0.051737 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.487064177032945 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.692644 + - 6.1e-05 + - -0.002779 + - - 0.794838 + - 9.2e-05 + - -0.022962 + - - -1.107264 + - -0.880603 + - -0.502859 + - - -1.107038 + - 0.891635 + - -0.483329 + - - -1.090703 + - -0.011227 + - 1.025616 + - - 1.352298 + - -0.926909 + - 0.028988 + - - 1.35254 + - 0.925593 + - 0.049213 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.554219185481916 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.691386474 + - 0.0002677133 + - -0.0021171757 + - - 0.7909420498 + - 4.1392e-06 + - -0.0159661664 + - - -1.101510233 + - -0.8758261158 + - -0.5074138005 + - - -1.1010961563 + - 0.8928298747 + - -0.4774997482 + - - -1.0883635338 + - -0.0178382871 + - 1.0226493198 + - - 1.3462181987 + - -0.9248004047 + - 0.0352771667 + - - 1.3474182698 + - 0.9240038176 + - 0.0354871151 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.93249350357088 + value: 28.967054618803676 class: ThermoData xyz_dict: coords: @@ -58,6 +695,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.61292824012172 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.691315 + - 6.2e-05 + - -0.002869 + - - 0.790352 + - 6.6e-05 + - -0.0205 + - - -1.102342 + - -0.879713 + - -0.502477 + - - -1.102116 + - 0.890748 + - -0.482943 + - - -1.084881 + - -0.011225 + - 1.024053 + - - 1.346043 + - -0.92639 + - 0.028234 + - - 1.346285 + - 0.925095 + - 0.048389 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index f2ed87fc9e..5eb00cc3c6 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -19,13 +19,533 @@ adjacency_list: | 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.305855205897545 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3055194275 + - 0.0075333942 + - -0.2385289215 + - - 1.6164615977 + - 1.2027256107 + - -0.0903539751 + - - 0.2584182224 + - 1.1921938767 + - 0.1925436007 + - - -0.4333398108 + - -0.0071463837 + - 0.3336670584 + - - 0.2690998692 + - -1.1988871502 + - 0.183475421 + - - 1.6272945034 + - -1.1948161358 + - -0.0997970291 + - - -1.9176632106 + - -0.0138135439 + - 0.5921749765 + - - -2.7243341699 + - 0.0101429276 + - -0.7069061589 + - - 3.3656691518 + - 0.0131346924 + - -0.4571066727 + - - 2.1387473963 + - 2.1456289706 + - -0.19237171 + - - -0.2748941507 + - 2.1291342867 + - 0.3108544497 + - - -0.255392696 + - -2.1415307863 + - 0.2950577381 + - - 2.1581045652 + - -2.1321595154 + - -0.2091100226 + - - -2.1818664462 + - -0.9019743692 + - 1.1703702581 + - - -2.1837367399 + - 0.8512357901 + - 1.2038742238 + - - -2.4891341976 + - -0.8589866299 + - -1.3232872576 + - - -2.4896805855 + - 0.9018251146 + - -1.2901897555 + - - -3.7965548708 + - 0.0060968727 + - -0.5057410833 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.835446986860914 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3055194275 + - 0.0075333942 + - -0.2385289215 + - - 1.6164615977 + - 1.2027256107 + - -0.0903539751 + - - 0.2584182224 + - 1.1921938767 + - 0.1925436007 + - - -0.4333398108 + - -0.0071463837 + - 0.3336670584 + - - 0.2690998692 + - -1.1988871502 + - 0.183475421 + - - 1.6272945034 + - -1.1948161358 + - -0.0997970291 + - - -1.9176632106 + - -0.0138135439 + - 0.5921749765 + - - -2.7243341699 + - 0.0101429276 + - -0.7069061589 + - - 3.3656691518 + - 0.0131346924 + - -0.4571066727 + - - 2.1387473963 + - 2.1456289706 + - -0.19237171 + - - -0.2748941507 + - 2.1291342867 + - 0.3108544497 + - - -0.255392696 + - -2.1415307863 + - 0.2950577381 + - - 2.1581045652 + - -2.1321595154 + - -0.2091100226 + - - -2.1818664462 + - -0.9019743692 + - 1.1703702581 + - - -2.1837367399 + - 0.8512357901 + - 1.2038742238 + - - -2.4891341976 + - -0.8589866299 + - -1.3232872576 + - - -2.4896805855 + - 0.9018251146 + - -1.2901897555 + - - -3.7965548708 + - 0.0060968727 + - -0.5057410833 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.250571723629935 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3055194275 + - 0.0075333942 + - -0.2385289215 + - - 1.6164615977 + - 1.2027256107 + - -0.0903539751 + - - 0.2584182224 + - 1.1921938767 + - 0.1925436007 + - - -0.4333398108 + - -0.0071463837 + - 0.3336670584 + - - 0.2690998692 + - -1.1988871502 + - 0.183475421 + - - 1.6272945034 + - -1.1948161358 + - -0.0997970291 + - - -1.9176632106 + - -0.0138135439 + - 0.5921749765 + - - -2.7243341699 + - 0.0101429276 + - -0.7069061589 + - - 3.3656691518 + - 0.0131346924 + - -0.4571066727 + - - 2.1387473963 + - 2.1456289706 + - -0.19237171 + - - -0.2748941507 + - 2.1291342867 + - 0.3108544497 + - - -0.255392696 + - -2.1415307863 + - 0.2950577381 + - - 2.1581045652 + - -2.1321595154 + - -0.2091100226 + - - -2.1818664462 + - -0.9019743692 + - 1.1703702581 + - - -2.1837367399 + - 0.8512357901 + - 1.2038742238 + - - -2.4891341976 + - -0.8589866299 + - -1.3232872576 + - - -2.4896805855 + - 0.9018251146 + - -1.2901897555 + - - -3.7965548708 + - 0.0060968727 + - -0.5057410833 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.579358006689256 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.327478 + - 0.007176 + - -0.230505 + - - 1.636994 + - 1.208026 + - -0.081103 + - - 0.27141 + - 1.199986 + - 0.193655 + - - -0.430849 + - -0.003037 + - 0.323826 + - - 0.276224 + - -1.200859 + - 0.173378 + - - 1.641825 + - -1.198784 + - -0.101429 + - - -1.921701 + - -0.008213 + - 0.58343 + - - -2.756139 + - 0.001825 + - -0.709259 + - - 3.391045 + - 0.01109 + - -0.440969 + - - 2.162863 + - 2.152085 + - -0.173655 + - - -0.257228 + - 2.140721 + - 0.314358 + - - -0.248635 + - -2.14561 + - 0.278145 + - - 2.171471 + - -2.139027 + - -0.209906 + - - -2.184134 + - -0.891175 + - 1.175037 + - - -2.187485 + - 0.862959 + - 1.190816 + - - -2.535281 + - -0.874574 + - -1.324416 + - - -2.538664 + - 0.889994 + - -1.308533 + - - -3.826477 + - -0.002248 + - -0.484247 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.082919819086698 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.305667326 + - 0.0062625295 + - -0.2382746619 + - - 1.6175138827 + - 1.2019524865 + - -0.0911734823 + - - 0.2595257043 + - 1.1926669498 + - 0.1913988862 + - - -0.4331472117 + - -0.0059458413 + - 0.333077557 + - - 0.2684032317 + - -1.1982427096 + - 0.1839227145 + - - 1.6264924807 + - -1.1953722301 + - -0.099064951 + - - -1.9174339196 + - -0.0114576355 + - 0.592176209 + - - -2.7252449109 + - 0.0084201629 + - -0.7063106746 + - - 3.3659470786 + - 0.0108993512 + - -0.4563426287 + - - 2.1405581004 + - 2.1444311712 + - -0.1934566546 + - - -0.2730388946 + - 2.1301499275 + - 0.3090115082 + - - -0.256780876 + - -2.1404683828 + - 0.2960573085 + - - 2.1566308507 + - -2.1332323806 + - -0.2074319647 + - - -2.1815460889 + - -0.8977265029 + - 1.1733516168 + - - -2.1830208932 + - 0.8556397424 + - 1.2012042026 + - - -2.4909258715 + - -0.8627239733 + - -1.3201859364 + - - -2.4912238948 + - 0.89819197 + - -1.2927588853 + - - -3.7972590095 + - 0.0051368038 + - -0.5039581486 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.41653606520492 + value: 10.011540023914144 class: ThermoData xyz_dict: coords: @@ -123,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.665856547260756 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.306996 + - 0.007287 + - -0.236792 + - - 1.620515 + - 1.202378 + - -0.084422 + - - 0.263202 + - 1.193788 + - 0.197488 + - - -0.432644 + - -0.003428 + - 0.332551 + - - 0.268483 + - -1.195178 + - 0.178046 + - - 1.625831 + - -1.193144 + - -0.103911 + - - -1.916647 + - -0.008709 + - 0.589366 + - - -2.727718 + - 0.002411 + - -0.706867 + - - 3.367568 + - 0.011401 + - -0.454052 + - - 2.14447 + - 2.145155 + - -0.181878 + - - -0.266289 + - 2.132556 + - 0.318386 + - - -0.256835 + - -2.138126 + - 0.283612 + - - 2.153948 + - -2.131882 + - -0.216683 + - - -2.181593 + - -0.89158 + - 1.175972 + - - -2.184868 + - 0.861608 + - 1.193009 + - - -2.494663 + - -0.872564 + - -1.316521 + - - -2.497879 + - 0.889915 + - -1.299393 + - - -3.799158 + - -0.001546 + - -0.499285 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index 635d524c9a..d093025913 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -19,13 +19,1365 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.977379363562832 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4332704117 + - -0.3491516832 + - 0.0781432452 + - - 1.3109193532 + - 0.6296839501 + - -0.2455415293 + - - -0.0096642472 + - 0.2164950613 + - 0.3695425233 + - - -0.6976536387 + - -1.0703613404 + - -0.1460365819 + - - -2.055972543 + - -0.3484069175 + - -0.008649641 + - - -1.2910171739 + - 0.9930545135 + - -0.0074002819 + - - 3.3740193264 + - -0.0512048879 + - -0.385998067 + - - 2.1886559386 + - -1.3520900432 + - -0.2782840408 + - - 2.5971920237 + - -0.4126779127 + - 1.1561660528 + - - 1.5781636886 + - 1.632728492 + - 0.1019294799 + - - 1.1843224997 + - 0.7016295612 + - -1.3313193093 + - - 0.0861729886 + - 0.1676691622 + - 1.4593325812 + - - -0.5495193504 + - -1.9951311582 + - 0.4104881098 + - - -0.4442696087 + - -1.2453186886 + - -1.1948999211 + - - -2.5145894 + - -0.5457924143 + - 0.9607851677 + - - -2.7998909895 + - -0.5106624285 + - -0.7870567009 + - - -1.207621267 + - 1.4033181963 + - -1.0164501075 + - - -1.6319288229 + - 1.7796506184 + - 0.664960349 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.455580337278003 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4332704117 + - -0.3491516832 + - 0.0781432452 + - - 1.3109193532 + - 0.6296839501 + - -0.2455415293 + - - -0.0096642472 + - 0.2164950613 + - 0.3695425233 + - - -0.6976536387 + - -1.0703613404 + - -0.1460365819 + - - -2.055972543 + - -0.3484069175 + - -0.008649641 + - - -1.2910171739 + - 0.9930545135 + - -0.0074002819 + - - 3.3740193264 + - -0.0512048879 + - -0.385998067 + - - 2.1886559386 + - -1.3520900432 + - -0.2782840408 + - - 2.5971920237 + - -0.4126779127 + - 1.1561660528 + - - 1.5781636886 + - 1.632728492 + - 0.1019294799 + - - 1.1843224997 + - 0.7016295612 + - -1.3313193093 + - - 0.0861729886 + - 0.1676691622 + - 1.4593325812 + - - -0.5495193504 + - -1.9951311582 + - 0.4104881098 + - - -0.4442696087 + - -1.2453186886 + - -1.1948999211 + - - -2.5145894 + - -0.5457924143 + - 0.9607851677 + - - -2.7998909895 + - -0.5106624285 + - -0.7870567009 + - - -1.207621267 + - 1.4033181963 + - -1.0164501075 + - - -1.6319288229 + - 1.7796506184 + - 0.664960349 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.489568266150814 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4332704117 + - -0.3491516832 + - 0.0781432452 + - - 1.3109193532 + - 0.6296839501 + - -0.2455415293 + - - -0.0096642472 + - 0.2164950613 + - 0.3695425233 + - - -0.6976536387 + - -1.0703613404 + - -0.1460365819 + - - -2.055972543 + - -0.3484069175 + - -0.008649641 + - - -1.2910171739 + - 0.9930545135 + - -0.0074002819 + - - 3.3740193264 + - -0.0512048879 + - -0.385998067 + - - 2.1886559386 + - -1.3520900432 + - -0.2782840408 + - - 2.5971920237 + - -0.4126779127 + - 1.1561660528 + - - 1.5781636886 + - 1.632728492 + - 0.1019294799 + - - 1.1843224997 + - 0.7016295612 + - -1.3313193093 + - - 0.0861729886 + - 0.1676691622 + - 1.4593325812 + - - -0.5495193504 + - -1.9951311582 + - 0.4104881098 + - - -0.4442696087 + - -1.2453186886 + - -1.1948999211 + - - -2.5145894 + - -0.5457924143 + - 0.9607851677 + - - -2.7998909895 + - -0.5106624285 + - -0.7870567009 + - - -1.207621267 + - 1.4033181963 + - -1.0164501075 + - - -1.6319288229 + - 1.7796506184 + - 0.664960349 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.193018326805138 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4332704117 + - -0.3491516832 + - 0.0781432452 + - - 1.3109193532 + - 0.6296839501 + - -0.2455415293 + - - -0.0096642472 + - 0.2164950613 + - 0.3695425233 + - - -0.6976536387 + - -1.0703613404 + - -0.1460365819 + - - -2.055972543 + - -0.3484069175 + - -0.008649641 + - - -1.2910171739 + - 0.9930545135 + - -0.0074002819 + - - 3.3740193264 + - -0.0512048879 + - -0.385998067 + - - 2.1886559386 + - -1.3520900432 + - -0.2782840408 + - - 2.5971920237 + - -0.4126779127 + - 1.1561660528 + - - 1.5781636886 + - 1.632728492 + - 0.1019294799 + - - 1.1843224997 + - 0.7016295612 + - -1.3313193093 + - - 0.0861729886 + - 0.1676691622 + - 1.4593325812 + - - -0.5495193504 + - -1.9951311582 + - 0.4104881098 + - - -0.4442696087 + - -1.2453186886 + - -1.1948999211 + - - -2.5145894 + - -0.5457924143 + - 0.9607851677 + - - -2.7998909895 + - -0.5106624285 + - -0.7870567009 + - - -1.207621267 + - 1.4033181963 + - -1.0164501075 + - - -1.6319288229 + - 1.7796506184 + - 0.664960349 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.582216245515163 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.449359 + - -0.343582 + - 0.073584 + - - 1.313779 + - 0.6213 + - -0.25085 + - - -0.011706 + - 0.210348 + - 0.367591 + - - -0.710235 + - -1.076666 + - -0.135719 + - - -2.06378 + - -0.343443 + - -0.01933 + - - -1.293336 + - 0.99423 + - 0.001787 + - - 3.394697 + - -0.029443 + - -0.39342 + - - 2.220976 + - -1.359523 + - -0.285954 + - - 2.617589 + - -0.407935 + - 1.160418 + - - 1.573948 + - 1.637283 + - 0.093489 + - - 1.187555 + - 0.692652 + - -1.345983 + - - 0.093706 + - 0.164986 + - 1.465902 + - - -0.571868 + - -2.002274 + - 0.442526 + - - -0.4484 + - -1.281236 + - -1.18705 + - - -2.55443 + - -0.545963 + - 0.944694 + - - -2.800071 + - -0.497934 + - -0.821429 + - - -1.213651 + - 1.433077 + - -1.005983 + - - -1.633543 + - 1.777555 + - 0.695439 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.781859003662768 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.44001 + - -0.345629 + - 0.076435 + - - 1.31077 + - 0.623734 + - -0.249327 + - - -0.009718 + - 0.212478 + - 0.368087 + - - -0.703758 + - -1.073148 + - -0.141271 + - - -2.058568 + - -0.345179 + - -0.014562 + - - -1.290609 + - 0.9934 + - -0.001692 + - - 3.378295 + - -0.038357 + - -0.387977 + - - 2.205181 + - -1.351505 + - -0.279379 + - - 2.604169 + - -0.406365 + - 1.15492 + - - 1.573407 + - 1.629448 + - 0.094047 + - - 1.185579 + - 0.69115 + - -1.335515 + - - 0.091406 + - 0.16514 + - 1.457031 + - - -0.562124 + - -1.99291 + - 0.425773 + - - -0.448092 + - -1.263172 + - -1.186824 + - 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-0.001692 + - - 3.378295 + - -0.038357 + - -0.387977 + - - 2.205181 + - -1.351505 + - -0.279379 + - - 2.604169 + - -0.406365 + - 1.15492 + - - 1.573407 + - 1.629448 + - 0.094047 + - - 1.185579 + - 0.69115 + - -1.335515 + - - 0.091406 + - 0.16514 + - 1.457031 + - - -0.562124 + - -1.99291 + - 0.425773 + - - -0.448092 + - -1.263172 + - -1.186824 + - - -2.532427 + - -0.544985 + - 0.947272 + - - -2.792971 + - -0.500795 + - -0.804034 + - - -1.210868 + - 1.418135 + - -1.005093 + - - -1.629094 + - 1.771995 + - 0.68182 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index 9323783e72..93f70cdfb8 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -11,13 +11,845 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -93.39030209674931 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4337748675 + - -0.5689463503 + - -0.189386208 + - - 0.7296855011 + - 0.5682505199 + - 0.2714698389 + - - -0.6794731348 + - 0.6012837846 + - -0.2693410165 + - - -1.3286679701 + - -0.5707638916 + - 0.2197334596 + - - 0.8760835145 + - -1.3328830074 + - -0.0014709845 + - - 1.2784728967 + - 1.4462452463 + - -0.0696626777 + - - 0.6939521263 + - 0.5886893383 + - 1.367115167 + - - -0.6508962093 + - 0.5991278357 + - -1.3633360028 + - - -1.1919687493 + - 1.5060002939 + - 0.074679535 + - - -2.1477729558 + - -0.7067035984 + - -0.2628759837 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.60103613228306 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4337748675 + - -0.5689463503 + - -0.189386208 + - - 0.7296855011 + - 0.5682505199 + - 0.2714698389 + - - -0.6794731348 + - 0.6012837846 + - -0.2693410165 + - - -1.3286679701 + - -0.5707638916 + - 0.2197334596 + - - 0.8760835145 + - -1.3328830074 + - -0.0014709845 + - - 1.2784728967 + - 1.4462452463 + - -0.0696626777 + - - 0.6939521263 + - 0.5886893383 + - 1.367115167 + - - -0.6508962093 + - 0.5991278357 + - -1.3633360028 + - - -1.1919687493 + - 1.5060002939 + - 0.074679535 + - - -2.1477729558 + - -0.7067035984 + - -0.2628759837 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -92.25598241219616 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4337748675 + - -0.5689463503 + - -0.189386208 + - - 0.7296855011 + - 0.5682505199 + - 0.2714698389 + - - -0.6794731348 + - 0.6012837846 + - -0.2693410165 + - - -1.3286679701 + - -0.5707638916 + - 0.2197334596 + - - 0.8760835145 + - -1.3328830074 + - -0.0014709845 + - - 1.2784728967 + - 1.4462452463 + - -0.0696626777 + - - 0.6939521263 + - 0.5886893383 + - 1.367115167 + - - -0.6508962093 + - 0.5991278357 + - -1.3633360028 + - - -1.1919687493 + - 1.5060002939 + - 0.074679535 + - - -2.1477729558 + - -0.7067035984 + - -0.2628759837 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -91.8804770554407 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4337748675 + - -0.5689463503 + - -0.189386208 + - - 0.7296855011 + - 0.5682505199 + - 0.2714698389 + - - -0.6794731348 + - 0.6012837846 + - -0.2693410165 + - - -1.3286679701 + - -0.5707638916 + - 0.2197334596 + - - 0.8760835145 + - -1.3328830074 + - -0.0014709845 + - - 1.2784728967 + - 1.4462452463 + - -0.0696626777 + - - 0.6939521263 + - 0.5886893383 + - 1.367115167 + - - -0.6508962093 + - 0.5991278357 + - -1.3633360028 + - - -1.1919687493 + - 1.5060002939 + - 0.074679535 + - - -2.1477729558 + - -0.7067035984 + - -0.2628759837 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.57018866521565 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.41445 + - -0.582169 + - -0.171026 + - - 0.740885 + - 0.561913 + - 0.267465 + - - -0.680851 + - 0.591192 + - -0.258668 + - - -1.302392 + - -0.588815 + - 0.200498 + - - 0.816312 + - -1.318209 + - 0.005498 + - - 1.290133 + - 1.444253 + - -0.09567 + - - 0.710009 + - 0.622793 + - 1.374286 + - - -0.653785 + - 0.625163 + - -1.364119 + - - -1.201266 + - 1.499778 + - 0.10115 + - - -2.120304 + - -0.725598 + - -0.28249 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.96962520952822 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.437041 + - -0.565783 + - -0.186925 + - - 0.730426 + - 0.56226 + - 0.270218 + - - -0.682142 + - 0.594796 + - -0.267001 + - - -1.335204 + - -0.568376 + - 0.215599 + - - 0.887853 + - -1.331096 + - 0.001813 + - - 1.272925 + - 1.444479 + - -0.073316 + - - 0.696403 + - 0.588743 + - 1.367256 + - - -0.653082 + - 0.598788 + - -1.362459 + - - -1.189217 + - 1.504524 + - 0.07724 + - - -2.151812 + - -0.698035 + - -0.2655 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -83.503504558325 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.441121 + - -0.570227 + - -0.187699 + - - 0.731223 + - 0.567166 + - 0.271963 + - - -0.681297 + - 0.601026 + - -0.268097 + - - -1.337471 + - -0.571339 + - 0.22096 + - - 0.884242 + - -1.336424 + - -0.00137 + - - 1.278914 + - 1.446025 + - -0.071827 + - - 0.697338 + - 0.591823 + - 1.368843 + - - -0.654868 + - 0.600931 + - -1.363102 + - - -1.19199 + - 1.508939 + - 0.075463 + - - -2.154021 + - -0.70762 + - -0.268209 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -93.73103495162295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.392487 + - -0.600251 + - -0.172372 + - - 0.740297 + - 0.595665 + - 0.28019 + - - -0.671936 + - 0.630669 + - -0.282187 + - - -1.259799 + - -0.611265 + - 0.177459 + - - 0.780056 + - -1.332451 + - -0.009287 + - - 1.318066 + - 1.434081 + - -0.076311 + - - 0.68802 + - 0.631244 + - 1.361732 + - - -0.629678 + - 0.659162 + - -1.3639 + - - -1.219501 + - 1.490824 + - 0.082183 + - - -2.124823 + - -0.767378 + - -0.220581 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -94.91525762197797 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.429218 + - -0.579268 + - -0.187623 + - - 0.736012 + - 0.569436 + - 0.271646 + - - -0.682772 + - 0.604605 + - -0.265232 + - - -1.322797 + - -0.579972 + - 0.222346 + - - 0.845769 + - -1.323894 + - 0.001315 + - - 1.290911 + - 1.443649 + - -0.077482 + - - 0.702642 + - 0.601695 + - 1.37054 + - - -0.654275 + - 0.608067 + - -1.362157 + - - -1.201521 + - 1.509129 + - 0.081944 + - - -2.129996 + - -0.723148 + - -0.278373 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.06710398336482 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.425377 + - -0.584788 + - -0.173563 + - - 0.74051 + - 0.567832 + - 0.272368 + - - -0.683211 + - 0.601172 + - -0.262169 + - - -1.313457 + - -0.584756 + - 0.216707 + - - 0.822577 + - -1.319258 + - -0.004959 + - - 1.295084 + - 1.440722 + - -0.087425 + - - 0.708475 + - 0.617259 + - 1.373079 + - - -0.658921 + - 0.617763 + - -1.361201 + - - -1.203941 + - 1.50514 + - 0.089743 + - - -2.119304 + - -0.730786 + - -0.285655 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.35709413435599 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.425377 + - -0.584788 + - -0.173563 + - - 0.74051 + - 0.567832 + - 0.272368 + - - -0.683211 + - 0.601172 + - -0.262169 + - - -1.313457 + - -0.584756 + - 0.216707 + - - 0.822577 + - -1.319258 + - -0.004959 + - - 1.295084 + - 1.440722 + - -0.087425 + - - 0.708475 + - 0.617259 + - 1.373079 + - - -0.658921 + - 0.617763 + - -1.361201 + - - -1.203941 + - 1.50514 + - 0.089743 + - - -2.119304 + - -0.730786 + - -0.285655 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -93.5828986110738 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.429212 + - -0.579289 + - -0.18761 + - - 0.736027 + - 0.569426 + - 0.271644 + - - -0.682779 + - 0.604598 + - -0.265218 + - - -1.322803 + - -0.579978 + - 0.222325 + - - 0.845739 + - -1.323902 + - 0.001317 + - - 1.290916 + - 1.443637 + - -0.077511 + - - 0.702676 + - 0.601721 + - 1.370542 + - - -0.654297 + - 0.608114 + - -1.362147 + - - -1.201508 + - 1.509126 + - 0.081989 + - - -2.129993 + - -0.723153 + - -0.278405 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.47650515304866 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4256902056 + - -0.5739734635 + - -0.1888750937 + - - 0.7321504739 + - 0.5695105682 + - 0.2693445558 + - - -0.6784681102 + - 0.6038658367 + - -0.2677632567 + - - -1.3231224211 + - -0.5700182546 + - 0.2215268816 + - - 0.8526237111 + - -1.3267682206 + - -0.0019769443 + - - 1.2839030397 + - 1.4434568616 + - -0.0776965416 + - - 0.6983459392 + - 0.5962969728 + - 1.3653396557 + - - -0.6508144061 + - 0.6031287366 + - -1.3621354629 + - - -1.1920118358 + - 1.5080573825 + - 0.0771182796 + - - -2.1346829065 + - -0.7124964171 + - -0.2713510846 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -92.25436659120945 + value: -91.47785761709153 class: ThermoData xyz_dict: coords: @@ -75,6 +907,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.15514545591151 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.437041 + - -0.565783 + - -0.186925 + - - 0.730426 + - 0.56226 + - 0.270218 + - - -0.682142 + - 0.594796 + - -0.267001 + - - -1.335204 + - -0.568376 + - 0.215599 + - - 0.887853 + - -1.331096 + - 0.001813 + - - 1.272925 + - 1.444479 + - -0.073316 + - - 0.696403 + - 0.588743 + - 1.367256 + - - -0.653082 + - 0.598788 + - -1.362459 + - - -1.189217 + - 1.504524 + - 0.07724 + - - -2.151812 + - -0.698035 + - -0.2655 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index 22d2c76e79..deec814fc8 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -7,13 +7,585 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.8366124818166 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6611885672 + - -3.70562e-05 + - -2.942e-07 + - - -0.6612091649 + - 6.9685e-06 + - -1.558e-06 + - - 1.2285691771 + - 0.9222315681 + - 2.696e-07 + - - 1.2285074693 + - -0.9223436794 + - 3.15e-07 + - - -1.2285284462 + - 0.9223133792 + - -2.1144e-06 + - - -1.2285894549 + - -0.9222618795 + - -2.1597e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.862072048312434 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6611885672 + - -3.70562e-05 + - -2.942e-07 + - - -0.6612091649 + - 6.9685e-06 + - -1.558e-06 + - - 1.2285691771 + - 0.9222315681 + - 2.696e-07 + - - 1.2285074693 + - -0.9223436794 + - 3.15e-07 + - - -1.2285284462 + - 0.9223133792 + - -2.1144e-06 + - - -1.2285894549 + - -0.9222618795 + - -2.1597e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.301453121212013 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6611885672 + - -3.70562e-05 + - -2.942e-07 + - - -0.6612091649 + - 6.9685e-06 + - -1.558e-06 + - - 1.2285691771 + - 0.9222315681 + - 2.696e-07 + - - 1.2285074693 + - -0.9223436794 + - 3.15e-07 + - - -1.2285284462 + - 0.9223133792 + - -2.1144e-06 + - - -1.2285894549 + - -0.9222618795 + - -2.1597e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.409643562733942 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6611885672 + - -3.70562e-05 + - -2.942e-07 + - - -0.6612091649 + - 6.9685e-06 + - -1.558e-06 + - - 1.2285691771 + - 0.9222315681 + - 2.696e-07 + - - 1.2285074693 + - -0.9223436794 + - 3.15e-07 + - - -1.2285284462 + - 0.9223133792 + - -2.1144e-06 + - - -1.2285894549 + - -0.9222618795 + - -2.1597e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.028331630965784 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.664988 + - -3.7e-05 + - 0.0 + - - -0.665009 + - 7.0e-06 + - -2.0e-06 + - - 1.239061 + - 0.931047 + - 0.0 + - - 1.238999 + - -0.931159 + - 0.0 + - - -1.23902 + - 0.931129 + - -2.0e-06 + - - -1.239082 + - -0.931077 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.208729890147204 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.660851 + - -3.7e-05 + - 0.0 + - - -0.660872 + - 7.0e-06 + - -2.0e-06 + - - 1.229272 + - 0.922529 + - 0.0 + - - 1.229211 + - -0.922641 + - 0.0 + - - -1.229231 + - 0.922611 + - -2.0e-06 + - - -1.229293 + - -0.922559 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.269049688905564 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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0.0 + - - 1.229211 + - -0.922641 + - 0.0 + - - -1.229231 + - 0.922611 + - -2.0e-06 + - - -1.229293 + - -0.922559 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index 17afc40c72..21a4330092 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -13,13 +13,975 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: + ? 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- 1.2410266629 + - 1.5068158793 + - -0.0075745407 + - - 0.64384017 + - 0.6003233578 + - 1.3833105265 + - - -0.59563461 + - 0.570019614 + - -1.386278803 + - - -1.1776515996 + - 1.5410842814 + - -0.0272749545 + - - -1.7038230008 + - -0.4940807521 + - 1.0987681872 + - - -2.2357348323 + - -0.735086461 + - -0.4216949508 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.895946041683752 + value: -6.845587643476277 class: ThermoData xyz_dict: coords: @@ -87,6 +1049,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.805031795369573 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.460764 + - -0.556074 + - -0.232684 + - - 0.722849 + - 0.584964 + - 0.283543 + - - -0.679961 + - 0.597522 + - -0.298901 + - - -1.412847 + - -0.591293 + - 0.12888 + - - 2.339709 + - -0.674845 + - 0.250635 + - - 0.90677 + - -1.391509 + - -0.087752 + - - 1.234717 + - 1.505739 + - -0.008362 + - - 0.642043 + - 0.598607 + - 1.383214 + - - -0.599695 + - 0.569655 + - -1.387639 + - - -1.175429 + - 1.538534 + - -0.024796 + - - -1.691386 + - -0.510464 + - 1.098017 + - - -2.251902 + - -0.721974 + - -0.417281 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index b8cc43f5c3..cfe9d7438b 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -8,13 +8,321 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.42284240396857 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8385305108 + - 0.1462125936 + - -1.4848e-06 + - - -0.6128109178 + - -0.0253179394 + - 5.3562e-06 + - - 1.6891031 + - -0.5176296134 + - 5.50131e-05 + - - -0.9596936486 + - -0.5757807033 + - -0.8835642333 + - - -1.123504696 + - 0.9404184531 + - -0.001997899 + - - -0.9602223135 + - -0.5723760615 + - 0.885483891 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.69664680433866 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8385305108 + - 0.1462125936 + - -1.4848e-06 + - - -0.6128109178 + - -0.0253179394 + - 5.3562e-06 + - - 1.6891031 + - -0.5176296134 + - 5.50131e-05 + - - -0.9596936486 + - -0.5757807033 + - -0.8835642333 + - - -1.123504696 + - 0.9404184531 + - -0.001997899 + - - -0.9602223135 + - -0.5723760615 + - 0.885483891 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.20332064905847 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8385305108 + - 0.1462125936 + - -1.4848e-06 + - - -0.6128109178 + - -0.0253179394 + - 5.3562e-06 + - - 1.6891031 + - -0.5176296134 + - 5.50131e-05 + - - -0.9596936486 + - -0.5757807033 + - -0.8835642333 + - - -1.123504696 + - 0.9404184531 + - -0.001997899 + - - -0.9602223135 + - -0.5723760615 + - 0.885483891 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.39614546029325 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8385305108 + - 0.1462125936 + - -1.4848e-06 + - - -0.6128109178 + - -0.0253179394 + - 5.3562e-06 + - - 1.6891031 + - -0.5176296134 + - 5.50131e-05 + - - -0.9596936486 + - -0.5757807033 + - -0.8835642333 + - - -1.123504696 + - 0.9404184531 + - -0.001997899 + - - -0.9602223135 + - -0.5723760615 + - 0.885483891 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 86.12216594582618 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.844416 + - 0.1594 + - -0.00052 + - - -0.611096 + - -0.024145 + - -0.000113 + - - 1.693654 + - -0.529286 + - 0.000646 + - - -0.961656 + - -0.58072 + - -0.890946 + - - -1.132345 + - 0.947754 + - -0.001855 + - - -0.96157 + - -0.577478 + - 0.89277 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.70009871478084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.843348 + - 0.153381 + - -0.000517 + - - -0.610593 + - -0.025711 + - -0.000112 + - - 1.689308 + - -0.52191 + - 0.00064 + - - -0.962483 + - -0.5775 + - -0.885966 + - - -1.125789 + - 0.941542 + - -0.001843 + - - -0.962389 + - -0.574275 + - 0.887779 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 85.78823046516355 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8386085758 + - 0.1462957871 + - -8.079e-07 + - - -0.6128278952 + - -0.0253507769 + - 5.2227e-06 + - - 1.6886052876 + - -0.5182798001 + - 5.18473e-05 + - - -0.9598599541 + - -0.575690748 + - -0.8835993665 + - - -1.1230539944 + - 0.9406840531 + - -0.0019422048 + - - -0.9603754232 + - -0.5723835663 + - 0.885463235 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.27309883674903 + value: 84.74831363640278 class: ThermoData xyz_dict: coords: @@ -52,6 +360,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.4117019688109 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.83931 + - 0.154997 + - -0.000524 + - - -0.611524 + - -0.024924 + - -0.000114 + - - 1.681009 + - -0.524392 + - 0.00065 + - - -0.956078 + - -0.576844 + - -0.884751 + - - -1.125337 + - 0.940314 + - -0.00184 + - - -0.955978 + - -0.573625 + - 0.886562 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index b547698255..6f4b1e4c12 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -7,13 +7,520 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 119.4626952441364 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.929652233 + - 5.357e-07 + - -0.0362123409 + - - 0.5008331565 + - 4.195e-07 + - -0.0235073132 + - - 0.5568567009 + - -1.24597e-05 + - 1.091699997 + - - 1.0080278444 + - -0.9101051383 + - -0.3666999612 + - - 1.0080299139 + - 0.9101118668 + - -0.3666821116 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 120.1521782295365 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.929652233 + - 5.357e-07 + - -0.0362123409 + - - 0.5008331565 + - 4.195e-07 + - -0.0235073132 + - - 0.5568567009 + - -1.24597e-05 + - 1.091699997 + - - 1.0080278444 + - -0.9101051383 + - -0.3666999612 + - - 1.0080299139 + - 0.9101118668 + - -0.3666821116 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 119.50595383434066 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.929652233 + - 5.357e-07 + - -0.0362123409 + - - 0.5008331565 + - 4.195e-07 + - -0.0235073132 + - - 0.5568567009 + - -1.24597e-05 + - 1.091699997 + - - 1.0080278444 + - -0.9101051383 + - -0.3666999612 + - - 1.0080299139 + - 0.9101118668 + - -0.3666821116 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 119.68039984231488 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.929652233 + - 5.357e-07 + - -0.0362123409 + - - 0.5008331565 + - 4.195e-07 + - -0.0235073132 + - - 0.5568567009 + - -1.24597e-05 + - 1.091699997 + - - 1.0080278444 + - -0.9101051383 + - -0.3666999612 + - - 1.0080299139 + - 0.9101118668 + - -0.3666821116 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 122.68696141715449 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.941279 + - 1.0e-06 + - -0.041601 + - - 0.497777 + - 0.0 + - -0.020101 + - - 0.563726 + - -1.2e-05 + - 1.099649 + - - 1.011935 + - -0.916234 + - -0.369684 + - - 1.011936 + - 0.91624 + - -0.369665 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 122.7058709036586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.934726 + - 1.0e-06 + - -0.047055 + - - 0.499619 + - 0.0 + - -0.016998 + - - 0.569285 + - -1.2e-05 + - 1.095418 + - - 1.004958 + - -0.909503 + - -0.366393 + - - 1.004959 + - 0.909509 + - -0.366374 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 121.61799169624692 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.937451 + - 1.0e-06 + - -0.048499 + - - 0.497061 + - 0.0 + - -0.016833 + - - 0.572011 + - -1.2e-05 + - 1.096563 + - - 1.006236 + - -0.909016 + - -0.366325 + - - 1.006238 + - 0.909023 + - -0.366307 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 118.0107192188332 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.987903 + - 7.0e-06 + - -0.133671 + - - 0.505591 + - 2.0e-06 + - 0.03941 + - - 0.667648 + - -2.0e-05 + - 1.121284 + - - 0.979376 + - -0.890047 + - -0.364218 + - - 0.979383 + - 0.890053 + - -0.364206 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 118.06530116286199 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.944853 + - 1.0e-06 + - -0.050278 + - - 0.497482 + - 0.0 + - -0.015785 + - - 0.575153 + - -1.3e-05 + - 1.097962 + - - 1.008156 + - -0.909732 + - -0.366659 + - - 1.008157 + - 0.909739 + - -0.366642 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 119.98569363646617 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.950316 + - 1.0e-06 + - -0.045426 + - - 0.496394 + - -0.0 + - -0.018848 + - - 0.571784 + - -1.2e-05 + - 1.096278 + - - 1.013116 + - -0.908374 + - -0.366712 + - - 1.013117 + - 0.90838 + - -0.366694 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 119.44925285768603 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.950316 + - 1.0e-06 + - -0.045426 + - - 0.496394 + - -0.0 + - -0.018848 + - - 0.571784 + - -1.2e-05 + - 1.096278 + - - 1.013116 + - -0.908374 + - -0.366712 + - - 1.013117 + - 0.90838 + - -0.366694 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 118.33119505749094 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.944863 + - 0.0 + - -0.050245 + - - 0.4975 + - 1.0e-06 + - -0.015773 + - - 0.57517 + - -1.3e-05 + - 1.097963 + - - 1.008143 + - -0.909728 + - -0.366682 + - - 1.008145 + - 0.909734 + - -0.366664 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 120.23043732233769 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9297619453 + - 8.465e-07 + - -0.0365300164 + - - 0.5010175868 + - 6.65e-07 + - -0.0235414495 + - - 0.5541895768 + - -1.85894e-05 + - 1.0918587524 + - - 1.0091364092 + - -0.9099477012 + - -0.3657281979 + - - 1.0091401648 + - 0.9099572219 + - -0.3657017588 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 117.81579060757812 + value: 118.7318409161527 class: ThermoData xyz_dict: coords: @@ -46,6 +553,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 121.09389261510984 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.934726 + - 1.0e-06 + - -0.047055 + - - 0.499619 + - 0.0 + - -0.016998 + - - 0.569285 + - -1.2e-05 + - 1.095418 + - - 1.004958 + - -0.909503 + - -0.366393 + - - 1.004959 + - 0.909509 + - -0.366374 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 @@ -75,5 +621,5 @@ reference_data: units: kJ/mol value: 504.86 class: ThermoData -smiles: '[C]C' +smiles: '[CH2]C' symmetry_number: 3.0 diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 2fe2488066..8e52f64d8a 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -1,17 +1,357 @@ RMG_version: 3.0.0 adjacency_list: | - 1 C u0 p1 c-1 {2,S} {3,D} - 2 H u0 p0 c0 {1,S} - 3 C u0 p0 c0 {1,D} {4,D} - 4 O u0 p2 c0 {3,D} + 1 O u0 p2 c0 {3,D} + 2 C u0 p1 c-1 {3,D} {4,S} + 3 C u0 p0 c0 {1,D} {2,D} + 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.94351119593171 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2527743045 + - -0.118555733 + - -0.0 + - - 0.0071312074 + - 0.0194558112 + - 0.0 + - - -1.2121321701 + - 0.0142070554 + - 0.0 + - - 2.1376242891 + - 0.4809430877 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.463589993847095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2527743045 + - -0.118555733 + - -0.0 + - - 0.0071312074 + - 0.0194558112 + - 0.0 + - - -1.2121321701 + - 0.0142070554 + - 0.0 + - - 2.1376242891 + - 0.4809430877 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.704804046644254 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2527743045 + - -0.118555733 + - -0.0 + - - 0.0071312074 + - 0.0194558112 + - 0.0 + - - -1.2121321701 + - 0.0142070554 + - 0.0 + - - 2.1376242891 + - 0.4809430877 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.60048241383218 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2527743045 + - -0.118555733 + - -0.0 + - - 0.0071312074 + - 0.0194558112 + - 0.0 + - - -1.2121321701 + - 0.0142070554 + - 0.0 + - - 2.1376242891 + - 0.4809430877 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.7571762080064612 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.239563 + - -0.055823 + - 0.0 + - - -0.014104 + - 0.023855 + - 0.0 + - - -1.234718 + - -0.013697 + - 0.0 + - - 2.194657 + - 0.441716 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.819994895576885 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.250851 + - -0.103765 + - 0.0 + - - 0.002771 + - 0.022983 + - 0.0 + - - -1.220662 + - 0.005922 + - 0.0 + - - 2.152438 + - 0.47091 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.985319309162502 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.260376 + - -0.146416 + - -0.0 + - - 0.014115 + - 0.021828 + - 0.0 + - - -1.207346 + - 0.023057 + - -0.0 + - - 2.118253 + - 0.497581 + - -0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.827367206246318 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.260376 + - -0.146416 + - 0.0 + - - 0.014115 + - 0.021828 + - -0.0 + - - -1.207346 + - 0.023057 + - 0.0 + - - 2.118253 + - 0.497581 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.395984848974015 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.25085 + - -0.103769 + - 0.0 + - - 0.002771 + - 0.022985 + - -0.0 + - - -1.220662 + - 0.005927 + - 0.0 + - - 2.152438 + - 0.470907 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.741271989770068 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2510930832 + - -0.1123878849 + - -0.0 + - - 0.0062925669 + - 0.0183049029 + - 0.0 + - - -1.2126021014 + - 0.0138904183 + - 0.0 + - - 2.1565029108 + - 0.4533745457 + - -0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.957909553968074 + value: -7.567523635551928 class: ThermoData xyz_dict: coords: @@ -39,6 +379,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.5792746066883379 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.247175 + - -0.100848 + - 0.0 + - - 0.001671 + - 0.021635 + - 0.0 + - - -1.213743 + - 0.006162 + - 0.0 + - - 2.150294 + - 0.469101 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 @@ -68,5 +442,5 @@ reference_data: units: kJ/mol value: -47.26 class: ThermoData -smiles: '[CH-]=C=O' +smiles: '[C-]=C=O' symmetry_number: 1.0 diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index b396b78fb3..9db29ee1a8 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -5,13 +5,251 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.746143068045246 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.341e-07 + - 1.0176e-05 + - 1.2865480939 + - - 4.52e-08 + - -2.99339e-05 + - 0.0958185941 + - - 2.77e-08 + - 1.06908e-05 + - -1.1824789093 + - - 8.839e-07 + - 2.23298e-05 + - 2.348110056 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.330631512879354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.341e-07 + - 1.0176e-05 + - 1.2865480939 + - - 4.52e-08 + - -2.99339e-05 + - 0.0958185941 + - - 2.77e-08 + - 1.06908e-05 + - -1.1824789093 + - - 8.839e-07 + - 2.23298e-05 + - 2.348110056 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.964098853197708 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.341e-07 + - 1.0176e-05 + - 1.2865480939 + - - 4.52e-08 + - -2.99339e-05 + - 0.0958185941 + - - 2.77e-08 + - 1.06908e-05 + - -1.1824789093 + - - 8.839e-07 + - 2.23298e-05 + - 2.348110056 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.133914692446385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.341e-07 + - 1.0176e-05 + - 1.2865480939 + - - 4.52e-08 + - -2.99339e-05 + - 0.0958185941 + - - 2.77e-08 + - 1.06908e-05 + - -1.1824789093 + - - 8.839e-07 + - 2.23298e-05 + - 2.348110056 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.687166466431012 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.0e-05 + - 1.287677 + - - 0.0 + - -1.3e-05 + - 0.085807 + - - 0.0 + - 6.0e-06 + - -1.185896 + - - 1.0e-06 + - 3.0e-05 + - 2.36041 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.692268307577955 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -1.2e-05 + - 1.286579 + - - -0.0 + - -1.0e-05 + - 0.092832 + - - 0.0 + - 5.0e-06 + - -1.178341 + - - 1.0e-06 + - 3.0e-05 + - 2.346927 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.890633645698507 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.01682e-05 + - -2.34e-07 + - 1.2864237373 + - - -2.99199e-05 + - 4.52e-08 + - 0.095659965 + - - 1.06876e-05 + - 2.77e-08 + - -1.1822777059 + - - 2.23217e-05 + - 8.837e-07 + - 2.3479971394 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.61784085579195 + value: 25.095369059893127 class: ThermoData xyz_dict: coords: @@ -39,6 +277,40 @@ calculated_data: - C - F - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.687968040931217 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.284098 + - - 0.0 + - 0.0 + - 0.094054 + - - 0.0 + - 0.0 + - -1.176339 + - - 0.0 + - 0.0 + - 2.346184 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index 3db4e032a4..17a8ef7455 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -13,13 +13,901 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.071032904827735 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8239588795 + - 2.786e-06 + - 0.0 + - - 1.1285148646 + - 1.2012836915 + - 0.0 + - - -0.2589880512 + - 1.2109129864 + - 0.0 + - - -0.9216314357 + - -2.1989e-06 + - 0.0 + - - -0.2589854051 + - -1.2109154257 + - 0.0 + - - 1.128517746 + - -1.2012817308 + - 0.0 + - - -2.270677204 + - -3.55e-08 + - 0.0 + - - 2.9057635912 + - 3.6366e-06 + - 0.0 + - - 1.6674434771 + - 2.1396541668 + - 0.0 + - - -0.8264484929 + - 2.1313698765 + - 0.0 + - - -0.8264360389 + - -2.1313786607 + - 0.0 + - - 1.6674527115 + - -2.1396493507 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.654314963664763 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8239588795 + - 2.786e-06 + - 0.0 + - - 1.1285148646 + - 1.2012836915 + - 0.0 + - - -0.2589880512 + - 1.2109129864 + - 0.0 + - - -0.9216314357 + - -2.1989e-06 + - 0.0 + - - -0.2589854051 + - -1.2109154257 + - 0.0 + - - 1.128517746 + - -1.2012817308 + - 0.0 + - - -2.270677204 + - -3.55e-08 + - 0.0 + - - 2.9057635912 + - 3.6366e-06 + - 0.0 + - - 1.6674434771 + - 2.1396541668 + - 0.0 + - - -0.8264484929 + - 2.1313698765 + - 0.0 + - - -0.8264360389 + - -2.1313786607 + - 0.0 + - - 1.6674527115 + - -2.1396493507 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.7800913331384 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8239588795 + - 2.786e-06 + - 0.0 + - - 1.1285148646 + - 1.2012836915 + - 0.0 + - - -0.2589880512 + - 1.2109129864 + - 0.0 + - - -0.9216314357 + - -2.1989e-06 + - 0.0 + - - -0.2589854051 + - -1.2109154257 + - 0.0 + - - 1.128517746 + - -1.2012817308 + - 0.0 + - - -2.270677204 + - -3.55e-08 + - 0.0 + - - 2.9057635912 + - 3.6366e-06 + - 0.0 + - - 1.6674434771 + - 2.1396541668 + - 0.0 + - - -0.8264484929 + - 2.1313698765 + - 0.0 + - - -0.8264360389 + - -2.1313786607 + - 0.0 + - - 1.6674527115 + - -2.1396493507 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.559442508967038 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8239588795 + - 2.786e-06 + - 0.0 + - - 1.1285148646 + - 1.2012836915 + - 0.0 + - - -0.2589880512 + - 1.2109129864 + - 0.0 + - - -0.9216314357 + - -2.1989e-06 + - 0.0 + - - -0.2589854051 + - -1.2109154257 + - 0.0 + - - 1.128517746 + - -1.2012817308 + - 0.0 + - - -2.270677204 + - -3.55e-08 + - 0.0 + - - 2.9057635912 + - 3.6366e-06 + - 0.0 + - - 1.6674434771 + - 2.1396541668 + - 0.0 + - - -0.8264484929 + - 2.1313698765 + - 0.0 + - - -0.8264360389 + - -2.1313786607 + - 0.0 + - - 1.6674527115 + - -2.1396493507 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.668587952742974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.83128 + - 3.0e-06 + - 0.0 + - - 1.13102 + - 1.206617 + - 0.0 + - - -0.26302 + - 1.214977 + - 0.0 + - - -0.93841 + - -3.0e-06 + - 0.0 + - - -0.263016 + - -1.214979 + - 0.0 + - - 1.131025 + - -1.206615 + - 0.0 + - - -2.272553 + - -5.0e-06 + - 0.0 + - - 2.922795 + - 5.0e-06 + - 0.0 + - - 1.673228 + - 2.154584 + - 0.0 + - - -0.833555 + - 2.145022 + - 0.0 + - - -0.833547 + - -2.145027 + - 0.0 + - - 1.673236 + - -2.154579 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.583385728521728 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.823186 + - 3.0e-06 + - 0.0 + - - 1.127561 + - 1.200179 + - 0.0 + - - -0.259137 + - 1.209644 + - 0.0 + - - -0.925542 + - -3.0e-06 + - 0.0 + - - -0.259133 + - -1.209647 + - 0.0 + - - 1.127565 + - -1.200177 + - 0.0 + - - -2.266492 + - -5.0e-06 + - 0.0 + - - 2.905135 + - 4.0e-06 + - 0.0 + - - 1.665721 + - 2.139409 + - 0.0 + - - -0.823057 + - 2.132603 + - 0.0 + - - -0.823049 + - -2.132608 + - 0.0 + - - 1.665728 + - -2.139405 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.360499736586286 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.826983 + - 3.0e-06 + - 0.0 + - - 1.130132 + - 1.203257 + - 0.0 + - - -0.260116 + - 1.212371 + - 0.0 + - - -0.92624 + - -2.0e-06 + - 0.0 + - - -0.260112 + - -1.212373 + - 0.0 + - - 1.130136 + - -1.203255 + - 0.0 + - - -2.277291 + - -5.0e-06 + - 0.0 + - - 2.908655 + - 4.0e-06 + - 0.0 + - - 1.668111 + - 2.142179 + - 0.0 + - - -0.82495 + - 2.134301 + - 0.0 + - - -0.824942 + - -2.134306 + - 0.0 + - - 1.668119 + - -2.142174 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.87942162828041 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.824075 + - 3.0e-06 + - 0.0 + - - 1.128665 + - 1.197433 + - -0.0 + - - -0.25423 + - 1.200118 + - -0.0 + - - -0.92355 + - -2.0e-06 + - 0.0 + - - -0.254226 + - -1.20012 + - -0.0 + - - 1.128669 + - -1.19743 + - 0.0 + - - -2.282481 + - -5.0e-06 + - -0.0 + - - 2.895195 + - 4.0e-06 + - -0.0 + - - 1.660242 + - 2.127604 + - 0.0 + - - -0.812066 + - 2.112646 + - -0.0 + - - -0.812058 + - -2.11265 + - 0.0 + - - 1.66025 + - -2.1276 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.81169328754824 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.831107 + - 3.0e-06 + - -0.0 + - - 1.132306 + - 1.206212 + - -0.0 + - - -0.261125 + - 1.214542 + - -0.0 + - - -0.930582 + - -2.0e-06 + - -0.0 + - - -0.26112 + - -1.214544 + - -0.0 + - - 1.13231 + - -1.20621 + - -0.0 + - - -2.283342 + - -5.0e-06 + - -0.0 + - - 2.914585 + - 5.0e-06 + - -0.0 + - - 1.670672 + - 2.14695 + - -0.0 + - - -0.828507 + - 2.136864 + - -0.0 + - - -0.8285 + - -2.136868 + - -0.0 + - - 1.67068 + - -2.146946 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.913646009849636 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.830388 + - 3.0e-06 + - 0.0 + - - 1.131246 + - 1.205486 + - -0.0 + - - -0.261633 + - 1.214017 + - 0.0 + - - -0.934658 + - -2.0e-06 + - -0.0 + - - -0.261628 + - -1.214019 + - 0.0 + - - 1.13125 + - -1.205484 + - -0.0 + - - -2.273089 + - -5.0e-06 + - 0.0 + - - 2.914601 + - 4.0e-06 + - -0.0 + - - 1.669668 + - 2.14724 + - 0.0 + - - -0.828671 + - 2.137402 + - -0.0 + - - -0.828663 + - -2.137407 + - -0.0 + - - 1.669675 + - -2.147235 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.01442145265343 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.830388 + - 3.0e-06 + - 0.0 + - - 1.131246 + - 1.205486 + - -0.0 + - - -0.261633 + - 1.214017 + - 0.0 + - - -0.934658 + - -2.0e-06 + - -0.0 + - - -0.261628 + - -1.214019 + - 0.0 + - - 1.13125 + - -1.205484 + - -0.0 + - - -2.273089 + - -5.0e-06 + - 0.0 + - - 2.914601 + - 4.0e-06 + - -0.0 + - - 1.669668 + - 2.14724 + - 0.0 + - - -0.828671 + - 2.137402 + - -0.0 + - - -0.828663 + - -2.137407 + - -0.0 + - - 1.669675 + - -2.147235 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.499551976147934 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.82394851 + - 2.7899e-06 + - 0.0 + - - 1.1284270806 + - 1.2011473963 + - -1.0e-09 + - - -0.2589790797 + - 1.2107229971 + - 0.0 + - - -0.9222660028 + - -2.1062e-06 + - 0.0 + - - -0.2589763873 + - -1.2107253593 + - 0.0 + - - 1.1284298592 + - -1.2011455354 + - 0.0 + - - -2.270100228 + - -7.8e-08 + - 0.0 + - - 2.9057769748 + - 3.5818e-06 + - 0.0 + - - 1.6673412079 + - 2.139568557 + - 0.0 + - - -0.8265413184 + - 2.1311283715 + - 0.0 + - - -0.8265288863 + - -2.1311369814 + - 0.0 + - - 1.6673501941 + - -2.139563921 + - -2.2e-09 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.0761704656118 + value: -26.85253681088029 class: ThermoData xyz_dict: coords: @@ -87,6 +975,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.599450673600156 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.823186 + - 3.0e-06 + - 0.0 + - - 1.127561 + - 1.200179 + - 0.0 + - - -0.259137 + - 1.209644 + - 0.0 + - - -0.925542 + - -3.0e-06 + - 0.0 + - - -0.259133 + - -1.209647 + - 0.0 + - - 1.127565 + - -1.200177 + - 0.0 + - - -2.266492 + - -5.0e-06 + - 0.0 + - - 2.905135 + - 4.0e-06 + - 0.0 + - - 1.665721 + - 2.139409 + - 0.0 + - - -0.823057 + - 2.132603 + - 0.0 + - - -0.823049 + - -2.132608 + - 0.0 + - - 1.665728 + - -2.139405 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index bee19cdf80..3e4b73f3f3 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -5,13 +5,361 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 O u1 p2 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.722251413039375 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1686754738 + - -0.1720594637 + - 0.0 + - - -0.2293151158 + - 0.5096459993 + - -0.0 + - - -1.0854447922 + - -0.3160791027 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.149147883493658 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1686754738 + - -0.1720594637 + - 0.0 + - - -0.2293151158 + - 0.5096459993 + - -0.0 + - - -1.0854447922 + - -0.3160791027 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.974545930622439 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1686754738 + - -0.1720594637 + - 0.0 + - - -0.2293151158 + - 0.5096459993 + - -0.0 + - - -1.0854447922 + - -0.3160791027 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.413820413151187 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1686754738 + - -0.1720594637 + - 0.0 + - - -0.2293151158 + - 0.5096459993 + - -0.0 + - - -1.0854447922 + - -0.3160791027 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.219216930259137 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.185973 + - -0.173259 + - 0.0 + - - -0.238878 + - 0.50651 + - 0.0 + - - -1.093179 + - -0.311745 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.270193765048685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.184176 + - -0.172902 + - 0.0 + - - -0.237894 + - 0.506205 + - 0.0 + - - -1.092367 + - -0.311796 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.8007696931567017 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.214762 + - -0.176753 + - 0.0 + - - -0.251012 + - 0.509232 + - 0.0 + - - -1.109834 + - -0.310971 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 85.46418637991836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.166736 + - -0.8089 + - 0.0 + - - 0.131287 + - 1.594486 + - 0.0 + - - -1.444107 + - -0.764079 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.065045026969466 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.329528 + - -0.198988 + - 0.0 + - - -0.315424 + - 0.525565 + - 0.0 + - - -1.160188 + - -0.305069 + - -0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.5468535089132 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.181195 + - -0.169661 + - 0.0 + - - -0.226572 + - 0.508084 + - 0.0 + - - -1.100708 + - -0.316915 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.611353088639368 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.181195 + - -0.169661 + - 0.0 + - - -0.226572 + - 0.508084 + - 0.0 + - - -1.100708 + - -0.316915 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.447763032916825 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1638642259 + - -0.1501103349 + - 0.0 + - - -0.2388545787 + - 0.5058113454 + - 0.0 + - - -1.0827605983 + - -0.3358521224 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.893979478278968 + value: 8.736127438278116 class: ThermoData xyz_dict: coords: @@ -34,6 +382,35 @@ calculated_data: - F - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.395910171583704 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.184176 + - -0.172902 + - 0.0 + - - -0.237894 + - 0.506205 + - 0.0 + - - -1.092367 + - -0.311796 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index be8be1c6b0..f099cc8fcf 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -9,13 +9,715 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.77093394449363 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1893143134 + - -0.2231781463 + - 1.073e-07 + - - -0.1054203043 + - 0.5477485097 + - 1.387e-07 + - - -1.1829119402 + - -0.3397906554 + - -3.56e-08 + - - 2.0319664702 + - 0.4700412254 + - -1.1298e-05 + - - 1.2603724298 + - -0.8538353248 + - -0.8856706385 + - - 1.2603836867 + - -0.8538204139 + - 0.8856805572 + - - -0.2049398856 + - 1.1741540538 + - 0.8880790846 + - - -0.2049392941 + - 1.174154178 + - -0.8880788611 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.84796672676578 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1893143134 + - -0.2231781463 + - 1.073e-07 + - - -0.1054203043 + - 0.5477485097 + - 1.387e-07 + - - -1.1829119402 + - -0.3397906554 + - -3.56e-08 + - - 2.0319664702 + - 0.4700412254 + - -1.1298e-05 + - - 1.2603724298 + - -0.8538353248 + - -0.8856706385 + - - 1.2603836867 + - -0.8538204139 + - 0.8856805572 + - - -0.2049398856 + - 1.1741540538 + - 0.8880790846 + - - -0.2049392941 + - 1.174154178 + - -0.8880788611 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.22834167270813 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1893143134 + - -0.2231781463 + - 1.073e-07 + - - -0.1054203043 + - 0.5477485097 + - 1.387e-07 + - - -1.1829119402 + - -0.3397906554 + - -3.56e-08 + - - 2.0319664702 + - 0.4700412254 + - -1.1298e-05 + - - 1.2603724298 + - -0.8538353248 + - -0.8856706385 + - - 1.2603836867 + - -0.8538204139 + - 0.8856805572 + - - -0.2049398856 + - 1.1741540538 + - 0.8880790846 + - - -0.2049392941 + - 1.174154178 + - -0.8880788611 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -64.79034280288673 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1893143134 + - -0.2231781463 + - 1.073e-07 + - - -0.1054203043 + - 0.5477485097 + - 1.387e-07 + - - -1.1829119402 + - -0.3397906554 + - -3.56e-08 + - - 2.0319664702 + - 0.4700412254 + - -1.1298e-05 + - - 1.2603724298 + - -0.8538353248 + - -0.8856706385 + - - 1.2603836867 + - -0.8538204139 + - 0.8856805572 + - - -0.2049398856 + - 1.1741540538 + - 0.8880790846 + - - -0.2049392941 + - 1.174154178 + - -0.8880788611 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.758049938526526 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.186755 + - -0.22234 + - 0.0 + - - -0.118896 + - 0.537861 + - 0.0 + - - -1.181566 + - -0.336848 + - 6.0e-06 + - - 2.035578 + - 0.477556 + - -5.0e-06 + - - 1.26407 + - -0.861224 + - -0.891572 + - - 1.264075 + - -0.861217 + - 0.891577 + - - -0.203093 + - 1.180846 + - 0.892532 + - - -0.203098 + - 1.180839 + - -0.892537 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.900997486140774 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.188338 + - -0.223739 + - 0.0 + - - -0.109291 + - 0.544136 + - 0.0 + - - -1.183662 + - -0.334751 + - 6.0e-06 + - - 2.029097 + - 0.472749 + - -5.0e-06 + - - 1.262702 + - -0.854677 + - -0.886148 + - - 1.262706 + - -0.85467 + - 0.886153 + - - -0.203031 + - 1.173216 + - 0.888715 + - - -0.203035 + - 1.173209 + - -0.88872 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.51212990180653 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.19008 + - -0.223443 + - 0.0 + - - -0.10688 + - 0.548086 + - 0.0 + - - -1.189402 + - -0.339224 + - 5.0e-06 + - - 2.034127 + - 0.470125 + - -6.0e-06 + - - 1.263454 + - -0.855071 + - -0.88611 + - - 1.263459 + - -0.855064 + - 0.886114 + - - -0.205504 + - 1.175035 + - 0.889184 + - - -0.205508 + - 1.175029 + - -0.889188 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -68.12501007266395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.195174 + - -0.219132 + - -0.0 + - - -0.113121 + - 0.55582 + - -0.0 + - - -1.185544 + - -0.359307 + - 6.0e-06 + - - 2.036184 + - 0.463114 + - -5.0e-06 + - - 1.254001 + - -0.849239 + - -0.878012 + - - 1.254005 + - -0.849232 + - 0.878016 + - - -0.198435 + - 1.176728 + - 0.879096 + - - -0.198439 + - 1.176721 + - -0.879101 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -67.08307698857313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.191317 + - -0.22165 + - -0.0 + - - -0.110696 + - 0.549507 + - -0.0 + - - -1.188939 + - -0.34385 + - 6.0e-06 + - - 2.040702 + - 0.467935 + - -5.0e-06 + - - 1.262523 + - -0.856149 + - -0.886178 + - - 1.262528 + - -0.856142 + - 0.886182 + - - -0.206803 + - 1.177915 + - 0.89038 + - - -0.206807 + - 1.177908 + - -0.890385 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.97851084676863 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.190102 + - -0.223781 + - -0.0 + - - -0.119192 + - 0.542322 + - -0.0 + - - -1.183259 + - -0.339488 + - 6.0e-06 + - - 2.035392 + - 0.471917 + - -5.0e-06 + - - 1.264758 + - -0.858832 + - -0.887377 + - - 1.264763 + - -0.858825 + - 0.887381 + - - -0.204368 + - 1.181084 + - 0.88867 + - - -0.204372 + - 1.181077 + - -0.888675 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.93941868726091 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.190102 + - -0.223781 + - -0.0 + - - -0.119192 + - 0.542322 + - -0.0 + - - -1.183259 + - -0.339488 + - 6.0e-06 + - - 2.035392 + - 0.471917 + - -5.0e-06 + - - 1.264758 + - -0.858832 + - -0.887377 + - - 1.264763 + - -0.858825 + - 0.887381 + - - -0.204368 + - 1.181084 + - 0.88867 + - - -0.204372 + - 1.181077 + - -0.888675 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.86079017354574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.191317 + - -0.221648 + - -0.0 + - - -0.110713 + - 0.549502 + - -0.0 + - - -1.188945 + - -0.343831 + - 5.0e-06 + - - 2.040698 + - 0.467941 + - -6.0e-06 + - - 1.262528 + - -0.85615 + - -0.886175 + - - 1.262533 + - -0.856142 + - 0.886179 + - - -0.206795 + - 1.177904 + - 0.890383 + - - -0.206799 + - 1.177898 + - -0.890387 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.73209455155147 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1885768012 + - -0.2227649778 + - 1.11e-07 + - - -0.1066614938 + - 0.547709029 + - 1.49e-07 + - - -1.1814051363 + - -0.340006003 + - -3.74e-08 + - - 2.0323462399 + - 0.4690560685 + - -1.18258e-05 + - - 1.2585691557 + - -0.8540007396 + - -0.8853913798 + - - 1.258580969 + - -0.8539851824 + - 0.8854017488 + - - -0.2041712849 + - 1.1746597297 + - 0.8882262765 + - - -0.2041706976 + - 1.1746598439 + - -0.8882260436 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.1730861639624 + value: -66.45918248428883 class: ThermoData xyz_dict: coords: @@ -63,6 +765,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.57473520588081 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.188338 + - -0.223739 + - 0.0 + - - -0.109291 + - 0.544136 + - 0.0 + - - -1.183662 + - -0.334751 + - 6.0e-06 + - - 2.029097 + - 0.472749 + - -5.0e-06 + - - 1.262702 + - -0.854677 + - -0.886148 + - - 1.262706 + - -0.85467 + - 0.886153 + - - -0.203031 + - 1.173216 + - 0.888715 + - - -0.203035 + - 1.173209 + - -0.88872 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 8cad945c77..c1b62b2e4b 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -6,13 +6,481 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -168.4240559153818 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.96197e-05 + - 6.0686e-06 + - -0.3404162589 + - - 0.5922936992 + - -1.1030419345 + - 0.1285860954 + - - -1.2514445101 + - 0.0386180764 + - 0.1286255866 + - - 0.6591969384 + - 1.0644059891 + - 0.1286066845 + - - -0.0001174294 + - 0.000124409 + - -1.4298677447 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -166.17837474393608 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.96197e-05 + - 6.0686e-06 + - -0.3404162589 + - - 0.5922936992 + - -1.1030419345 + - 0.1285860954 + - - -1.2514445101 + - 0.0386180764 + - 0.1286255866 + - - 0.6591969384 + - 1.0644059891 + - 0.1286066845 + - - -0.0001174294 + - 0.000124409 + - -1.4298677447 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -168.10863670335937 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.96197e-05 + - 6.0686e-06 + - -0.3404162589 + - - 0.5922936992 + - -1.1030419345 + - 0.1285860954 + - - -1.2514445101 + - 0.0386180764 + - 0.1286255866 + - - 0.6591969384 + - 1.0644059891 + - 0.1286066845 + - - -0.0001174294 + - 0.000124409 + - -1.4298677447 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -168.3424311257415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.96197e-05 + - 6.0686e-06 + - -0.3404162589 + - - 0.5922936992 + - -1.1030419345 + - 0.1285860954 + - - -1.2514445101 + - 0.0386180764 + - 0.1286255866 + - - 0.6591969384 + - 1.0644059891 + - 0.1286066845 + - - -0.0001174294 + - 0.000124409 + - -1.4298677447 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -163.4614700897419 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.6e-05 + - 2.4e-05 + - -0.333005 + - - 0.589294 + - -1.097548 + - 0.127716 + - - -1.245202 + - 0.038436 + - 0.127899 + - - 0.655864 + - 1.059127 + - 0.1278 + - - -3.0e-05 + - 7.2e-05 + - -1.434876 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -163.771149854328 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.1e-05 + - 1.8e-05 + - -0.337149 + - - 0.590744 + - -1.100237 + - 0.127072 + - - -1.248222 + - 0.038539 + - 0.127203 + - - 0.657469 + - 1.061725 + - 0.127166 + - - -8.0e-05 + - 6.8e-05 + - -1.428757 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -163.82815351153747 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.7e-05 + - 2.7e-05 + - -0.339551 + - - 0.594095 + - -1.106495 + - 0.128215 + - - -1.255312 + - 0.038751 + - 0.128348 + - - 0.661204 + - 1.067762 + - 0.128308 + - - -8.1e-05 + - 6.6e-05 + - -1.429787 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -173.57872327651836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.7e-05 + - 2.5e-05 + - -0.347954 + - - 0.595547 + - -1.109201 + - 0.125741 + - - -1.258384 + - 0.038846 + - 0.125874 + - - 0.66282 + - 1.070373 + - 0.125828 + - - -7.6e-05 + - 7.0e-05 + - -1.413955 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -170.6325449894167 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.7e-05 + - 2.8e-05 + - -0.339736 + - - 0.594749 + - -1.107714 + - 0.128354 + - - -1.256697 + - 0.038795 + - 0.12849 + - - 0.661932 + - 1.068939 + - 0.128449 + - - -7.8e-05 + - 6.5e-05 + - -1.430022 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -166.04418962304186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.5e-05 + - 2.5e-05 + - -0.336016 + - - 0.591476 + - -1.101618 + - 0.127586 + - - -1.249775 + - 0.038581 + - 0.127712 + - - 0.658287 + - 1.063054 + - 0.127674 + - - -8.3e-05 + - 7.1e-05 + - -1.431422 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -166.18110714894783 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.5e-05 + - 2.5e-05 + - -0.336016 + - - 0.591476 + - -1.101618 + - 0.127586 + - - -1.249775 + - 0.038581 + - 0.127712 + - - 0.658287 + - 1.063054 + - 0.127674 + - - -8.3e-05 + - 7.1e-05 + - -1.431422 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -169.96916433615968 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.9639e-05 + - 7.742e-07 + - -0.3398419238 + - - 0.6310224498 + - -1.0808414363 + - 0.1284463774 + - - -1.2515796188 + - -0.0060188385 + - 0.1284880016 + - - 0.6206054019 + - 1.0868454501 + - 0.1284673417 + - - -0.0001362614 + - 0.0001287763 + - -1.4295639425 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -166.86874390022697 + value: -170.16623917874062 class: ThermoData xyz_dict: coords: @@ -45,6 +513,45 @@ calculated_data: - F - F - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -171.2366501174743 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.1e-05 + - 1.8e-05 + - -0.337149 + - - 0.590744 + - -1.100237 + - 0.127072 + - - -1.248222 + - 0.038539 + - 0.127203 + - - 0.657469 + - 1.061725 + - 0.127166 + - - -8.0e-05 + - 6.8e-05 + - -1.428757 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index f738916359..3405d7eb00 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -5,13 +5,390 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.26319408446674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0961001352 + - -0.1219899955 + - -0.0 + - - -0.1243830418 + - 0.402918809 + - 0.0 + - - -1.1398253707 + - -0.1649503617 + - -0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.113228642011855 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0961001352 + - -0.1219899955 + - -0.0 + - - -0.1243830418 + - 0.402918809 + - 0.0 + - - -1.1398253707 + - -0.1649503617 + - -0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.55864275473954 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0961001352 + - -0.1219899955 + - -0.0 + - - -0.1243830418 + - 0.402918809 + - 0.0 + - - -1.1398253707 + - -0.1649503617 + - -0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.88339988355943 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0961001352 + - -0.1219899955 + - -0.0 + - - -0.1243830418 + - 0.402918809 + - 0.0 + - - -1.1398253707 + - -0.1649503617 + - -0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.50283476054004 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.089324 + - -0.119928 + - 0.0 + - - -0.118338 + - 0.401472 + - 0.0 + - - -1.139094 + - -0.165566 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.61559171618439 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.092188 + - -0.120428 + - 0.0 + - - -0.121789 + - 0.400765 + - 0.0 + - - -1.138508 + - -0.164359 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.97650072530271 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.099549 + - -0.12192 + - 0.0 + - - -0.124713 + - 0.402727 + - 0.0 + - - -1.142945 + - -0.164829 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.406964455187044 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.110856 + - -0.120576 + - 0.0 + - - -0.127347 + - 0.398774 + - 0.0 + - - -1.151617 + - -0.162219 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.15117125342303 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.101722 + - -0.123606 + - 0.0 + - - -0.126125 + - 0.405741 + - 0.0 + - - -1.143705 + - -0.166156 + - -0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.37776864823619 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.095852 + - -0.120466 + - 0.0 + - - -0.119342 + - 0.402372 + - 0.0 + - - -1.144618 + - -0.165927 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.49663179409794 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.095852 + - -0.120466 + - 0.0 + - - -0.119342 + - 0.402372 + - 0.0 + - - -1.144618 + - -0.165927 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.367425639955655 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.101726 + - -0.123606 + - 0.0 + - - -0.126127 + - 0.405739 + - 0.0 + - - -1.143708 + - -0.166155 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.770304393496936 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0957539562 + - -0.1221424214 + - -0.0 + - - -0.1242176023 + - 0.4033516082 + - 0.0 + - - -1.139559999 + - -0.1651034821 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.91843744286653 + value: -42.53642794310947 class: ThermoData xyz_dict: coords: @@ -34,6 +411,35 @@ calculated_data: - F - C - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.63808866692841 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.092188 + - -0.120428 + - 0.0 + - - -0.121789 + - 0.400765 + - 0.0 + - - -1.138508 + - -0.164359 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index a161a39cf7..25c8779163 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -1,17 +1,393 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 F u0 p3 c0 {2,S} 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.10013414327825 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.698924052 + - 0.1880695004 + - -0.0 + - - -0.589667521 + - -0.0305172095 + - -0.0 + - - 1.1134633771 + - -0.8537621163 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.27475391110951 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.698924052 + - 0.1880695004 + - -0.0 + - - -0.589667521 + - -0.0305172095 + - -0.0 + - - 1.1134633771 + - -0.8537621163 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.57329203163354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.698924052 + - 0.1880695004 + - -0.0 + - - -0.589667521 + - -0.0305172095 + - -0.0 + - - 1.1134633771 + - -0.8537621163 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.62467496886885 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.698924052 + - 0.1880695004 + - -0.0 + - - -0.589667521 + - -0.0305172095 + - -0.0 + - - 1.1134633771 + - -0.8537621163 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.96212420303942 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.690836 + - 0.189708 + - 0.0 + - - -0.586787 + - -0.027362 + - 0.0 + - - 1.118671 + - -0.858556 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.790917596399865 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.694919 + - 0.187172 + - 0.0 + - - -0.588112 + - -0.0286 + - 0.0 + - - 1.115914 + - -0.854781 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.722856899974396 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.698927 + - 0.187978 + - 0.0 + - - -0.592636 + - -0.029062 + - 0.0 + - - 1.116429 + - -0.855126 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.70804800834089 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.711354 + - 0.177928 + - 0.0 + - - -0.611896 + - -0.024904 + - 0.0 + - - 1.123262 + - -0.849234 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.88803645048039 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.700956 + - 0.190968 + - -0.0 + - - -0.593414 + - -0.030655 + - 0.0 + - - 1.115178 + - -0.856523 + - -0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.48991097584135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.694403 + - 0.191909 + - 0.0 + - - -0.590056 + - -0.028499 + - 0.0 + - - 1.118373 + - -0.85962 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.82862257675586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.694403 + - 0.191909 + - 0.0 + - - -0.590056 + - -0.028499 + - 0.0 + - - 1.118373 + - -0.85962 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.07101212262788 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.700954 + - 0.190969 + - 0.0 + - - -0.593414 + - -0.030655 + - 0.0 + - - 1.11518 + - -0.856524 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.13021301266899 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6981908015 + - 0.1883060435 + - -0.0 + - - -0.5892588091 + - -0.0306571688 + - 0.0 + - - 1.1141844728 + - -0.8539217417 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.068115093083804 + value: 33.41688749827238 class: ThermoData xyz_dict: coords: @@ -34,6 +410,35 @@ calculated_data: - C - F - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.80133999376627 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.694919 + - 0.187172 + - 0.0 + - - -0.588112 + - -0.0286 + - 0.0 + - - 1.115914 + - -0.854781 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index f5563500ca..5dca1d696a 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -4,13 +4,181 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 C u1 p1 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.13152780772646 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7628949559 + - - 0.0 + - 0.0 + - -0.5085966373 + isotopes: + - 12 + - 19 + symbols: + - C + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.159868792814024 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7628949559 + - - 0.0 + - 0.0 + - -0.5085966373 + isotopes: + - 12 + - 19 + symbols: + - C + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.400974234181355 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7628949559 + - - 0.0 + - 0.0 + - -0.5085966373 + isotopes: + - 12 + - 19 + symbols: + - C + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.05377927120858 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7628949559 + - - 0.0 + - 0.0 + - -0.5085966373 + isotopes: + - 12 + - 19 + symbols: + - C + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.025241858069236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.76047 + - - 0.0 + - 0.0 + - -0.506171 + isotopes: + - 12 + - 19 + symbols: + - C + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.75031203185301 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.766489 + - - 0.0 + - 0.0 + - -0.51219 + isotopes: + - 12 + - 19 + symbols: + - C + - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.842624596805905 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7625035455 + - - 0.0 + - 0.0 + - -0.508335697 + isotopes: + - 12 + - 19 + symbols: + - C + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.10098484541291 + value: 56.893872100286394 class: ThermoData xyz_dict: coords: @@ -28,6 +196,30 @@ calculated_data: symbols: - C - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.007072548194095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.761475 + - - 0.0 + - 0.0 + - -0.507176 + isotopes: + - 12 + - 19 + symbols: + - C + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 @@ -57,5 +249,5 @@ reference_data: units: kJ/mol value: 246.74 class: ThermoData -smiles: '[C]F' +smiles: '[CH2]F' symmetry_number: 1.0 diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 5fa70d0545..f682e93fb1 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -4,13 +4,181 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.935339115428715 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7075799232 + - - 0.0 + - 0.0 + - -0.6289599317 + isotopes: + - 16 + - 19 + symbols: + - O + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.44421524316089 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7075799232 + - - 0.0 + - 0.0 + - -0.6289599317 + isotopes: + - 16 + - 19 + symbols: + - O + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.86335668208055 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7075799232 + - - 0.0 + - 0.0 + - -0.6289599317 + isotopes: + - 16 + - 19 + symbols: + - O + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.488301839083313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7075799232 + - - 0.0 + - 0.0 + - -0.6289599317 + isotopes: + - 16 + - 19 + symbols: + - O + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.503533525332685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.701068 + - - 0.0 + - 0.0 + - -0.622448 + isotopes: + - 16 + - 19 + symbols: + - O + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.035551209405593 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.709962 + - - 0.0 + - 0.0 + - -0.631342 + isotopes: + - 16 + - 19 + symbols: + - O + - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.901518196459083 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7076198349 + - - 0.0 + - 0.0 + - -0.6289954088 + isotopes: + - 16 + - 19 + symbols: + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.125631791751445 + value: 24.380923911553776 class: ThermoData xyz_dict: coords: @@ -28,6 +196,30 @@ calculated_data: symbols: - O - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.264093617162963 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.704113 + - - 0.0 + - 0.0 + - -0.625493 + isotopes: + - 16 + - 19 + symbols: + - O + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formaldehyde cation.yml b/input/reference_sets/main/Formaldehyde cation.yml index 39e32c249d..c4b9621468 100644 --- a/input/reference_sets/main/Formaldehyde cation.yml +++ b/input/reference_sets/main/Formaldehyde cation.yml @@ -1,18 +1,222 @@ RMG_version: 3.0.0 adjacency_list: | multiplicity 2 - 1 C u0 p0 c0 {2,D} {3,S} {4,S} - 2 O u1 p1 c+1 {1,D} - 3 H u0 p0 c0 {1,S} - 4 H u0 p0 c0 {1,S} + 1 O u1 p1 c+1 {2,D} + 2 C u0 p0 c0 {1,D} {3,S} {4,S} + 3 H u0 p0 c0 {2,S} + 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 224.4192744990328 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5240511022 + - - -2.6e-09 + - 0.0 + - -0.6625191154 + - - 0.9703917662 + - -0.0 + - 1.0779231785 + - - -0.9703917662 + - 0.0 + - 1.0779231785 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 225.3483859922962 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5240511022 + - - -2.6e-09 + - 0.0 + - -0.6625191154 + - - 0.9703917662 + - -0.0 + - 1.0779231785 + - - -0.9703917662 + - 0.0 + - 1.0779231785 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 224.96234199269188 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5240511022 + - - -2.6e-09 + - 0.0 + - -0.6625191154 + - - 0.9703917662 + - -0.0 + - 1.0779231785 + - - -0.9703917662 + - 0.0 + - 1.0779231785 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 225.144673238291 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5240511022 + - - -2.6e-09 + - 0.0 + - -0.6625191154 + - - 0.9703917662 + - -0.0 + - 1.0779231785 + - - -0.9703917662 + - 0.0 + - 1.0779231785 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 225.7351202020121 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.519333 + - - 0.0 + - 0.0 + - -0.667415 + - - 0.967967 + - 0.0 + - 1.08273 + - - -0.967967 + - 0.0 + - 1.08273 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 224.63349356464738 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5240429031 + - - 0.0 + - 0.0 + - -0.6624991823 + - - 0.9703238206 + - -0.0 + - 1.0778681194 + - - -0.9703238206 + - 0.0 + - 1.0778681194 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 222.11181096729 + value: 222.93270275896887 class: ThermoData xyz_dict: coords: @@ -49,14 +253,14 @@ default_xyz_chemistry: method: wb97mv software: qchem formula: CH2O -inchi: InChI=1S/CH2O/c1-2/h1H2/q+1 -inchi_key: SAJCHROCEMQFHF-UHFFFAOYSA-N +inchi: InChI=1S/CH2O/c1-2/h1H2/p+1 +inchi_key: WSFSSNUMVMOOMR-UHFFFAOYSA-O index: 61 label: Formaldehyde cation molecular_weight: class: ScalarQuantity units: amu - value: 30.025979271158576 + value: 30.02598178456637 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index 29ac18eded..06bad88c31 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -5,13 +5,455 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.471013389808295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5262594264 + - - 0.0 + - 0.0 + - -0.671853413 + - - 0.9388572259 + - -0.0 + - 1.1086353452 + - - -0.9388572259 + - 0.0 + - 1.1086353452 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.857399090356136 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5262594264 + - - 0.0 + - 0.0 + - -0.671853413 + - - 0.9388572259 + - -0.0 + - 1.1086353452 + - - -0.9388572259 + - 0.0 + - 1.1086353452 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.77974651353679 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5262594264 + - - 0.0 + - 0.0 + - -0.671853413 + - - 0.9388572259 + - -0.0 + - 1.1086353452 + - - -0.9388572259 + - 0.0 + - 1.1086353452 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.578882185725334 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5262594264 + - - 0.0 + - 0.0 + - -0.671853413 + - - 0.9388572259 + - -0.0 + - 1.1086353452 + - - -0.9388572259 + - 0.0 + - 1.1086353452 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.94181145695409 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.517156 + - - 0.0 + - 0.0 + - -0.679095 + - - 0.943743 + - 0.0 + - 1.116807 + - - -0.943743 + - 0.0 + - 1.116807 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.035905299576825 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.523646 + - - 0.0 + - 0.0 + - -0.67142 + - - 0.939215 + - 0.0 + - 1.109726 + - - -0.939215 + - 0.0 + - 1.109726 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.836695576996814 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.523808 + - - 0.0 + - 0.0 + - -0.675047 + - - 0.938751 + - 0.0 + - 1.111458 + - - -0.938751 + - 0.0 + - 1.111458 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.02992114356212 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.5284 + - - 0.0 + - 0.0 + - -0.678508 + - - 0.9133 + - 0.0 + - 1.110892 + - - -0.9133 + - 0.0 + - 1.110892 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.37878114831689 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.521695 + - - 0.0 + - -0.0 + - -0.678242 + - - 0.938612 + - 0.0 + - 1.114112 + - - -0.938612 + - -0.0 + - 1.114112 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.748174104913687 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.519642 + - - 0.0 + - -0.0 + - -0.680318 + - - 0.937106 + - -0.0 + - 1.116176 + - - -0.937106 + - -0.0 + - 1.116176 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.050941072969994 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.519642 + - - -0.0 + - -0.0 + - -0.680318 + - - 0.937106 + - -0.0 + - 1.116176 + - - -0.937106 + - -0.0 + - 1.116176 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.65816415877553 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.521696 + - - 0.0 + - -0.0 + - -0.678242 + - - 0.938614 + - -0.0 + - 1.114111 + - - -0.938614 + - -0.0 + - 1.114111 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.55522786079771 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5257778867 + - - 0.0 + - 0.0 + - -0.6717629317 + - - 0.9383673007 + - 0.0 + - 1.1097180666 + - - -0.9383673007 + - 0.0 + - 1.1097180666 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.828045905721346 + value: -25.003884518324046 class: ThermoData xyz_dict: coords: @@ -39,6 +481,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.753986294204175 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.523646 + - - 0.0 + - 0.0 + - -0.67142 + - - 0.939215 + - 0.0 + - 1.109726 + - - -0.939215 + - 0.0 + - 1.109726 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index 50b4c08963..45a04c9fe3 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -5,13 +5,285 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -111.6744101535616 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6e-09 + - -0.0 + - 0.315739131 + - - -1.1325245047 + - 0.0 + - -0.208989239 + - - 1.1325245044 + - -0.0 + - -0.2089892383 + - - 0.0 + - 0.0 + - 1.4493930322 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.15991449659961 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6e-09 + - -0.0 + - 0.315739131 + - - -1.1325245047 + - 0.0 + - -0.208989239 + - - 1.1325245044 + - -0.0 + - -0.2089892383 + - - 0.0 + - 0.0 + - 1.4493930322 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -110.73349788004748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6e-09 + - -0.0 + - 0.315739131 + - - -1.1325245047 + - 0.0 + - -0.208989239 + - - 1.1325245044 + - -0.0 + - -0.2089892383 + - - 0.0 + - 0.0 + - 1.4493930322 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -110.4602686057827 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6e-09 + - -0.0 + - 0.315739131 + - - -1.1325245047 + - 0.0 + - -0.208989239 + - - 1.1325245044 + - -0.0 + - -0.2089892383 + - - 0.0 + - 0.0 + - 1.4493930322 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -112.21846667703173 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.306296 + - - -1.136548 + - -0.0 + - -0.210062 + - - 1.136548 + - -0.0 + - -0.210062 + - - -0.0 + - -0.0 + - 1.460982 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -113.60049420838565 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.306296 + - - -1.136548 + - -0.0 + - -0.210062 + - - 1.136548 + - -0.0 + - -0.210062 + - - -0.0 + - -0.0 + - 1.460982 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -114.63735030692668 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.3051 + - - -1.13758 + - 0.0 + - -0.209339 + - - 1.13758 + - 0.0 + - -0.209339 + - - 0.0 + - 0.0 + - 1.460731 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -105.50885220708238 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3127543721 + - - -1.132310122 + - -0.0 + - -0.2080249721 + - - 1.132310122 + - 0.0 + - -0.2080249721 + - - 0.0 + - 0.0 + - 1.451873325 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -111.80570986115156 + value: -109.9513111673981 class: ThermoData xyz_dict: coords: @@ -39,6 +311,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -103.91210907421677 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.311744 + - - -1.130284 + - 0.0 + - -0.208339 + - - 1.130284 + - 0.0 + - -0.208339 + - - 0.0 + - 0.0 + - 1.452086 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index f39f885632..29e7902823 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -6,13 +6,481 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.64849168205005 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1303557232 + - -0.4013866813 + - 0.0001811821 + - - -1.1248375088 + - 0.2619470115 + - 6.07376e-05 + - - 1.1177135296 + - 0.0891442936 + - 0.0003975452 + - - -0.1024355212 + - -1.4971780893 + - 0.0001313048 + - - 1.0470069674 + - 1.0569030528 + - 0.000434294 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.80469546800971 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1303557232 + - -0.4013866813 + - 0.0001811821 + - - -1.1248375088 + - 0.2619470115 + - 6.07376e-05 + - - 1.1177135296 + - 0.0891442936 + - 0.0003975452 + - - -0.1024355212 + - -1.4971780893 + - 0.0001313048 + - - 1.0470069674 + - 1.0569030528 + - 0.000434294 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.67777853167632 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1303557232 + - -0.4013866813 + - 0.0001811821 + - - -1.1248375088 + - 0.2619470115 + - 6.07376e-05 + - - 1.1177135296 + - 0.0891442936 + - 0.0003975452 + - - -0.1024355212 + - -1.4971780893 + - 0.0001313048 + - - 1.0470069674 + - 1.0569030528 + - 0.000434294 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.45105034704682 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1303557232 + - -0.4013866813 + - 0.0001811821 + - - -1.1248375088 + - 0.2619470115 + - 6.07376e-05 + - - 1.1177135296 + - 0.0891442936 + - 0.0003975452 + - - -0.1024355212 + - -1.4971780893 + - 0.0001313048 + - - 1.0470069674 + - 1.0569030528 + - 0.000434294 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.5266175512011 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.128502 + - -0.396523 + - 0.000182 + - - -1.123629 + - 0.26627 + - 6.1e-05 + - - 1.112846 + - 0.088537 + - 0.000397 + - - -0.099598 + - -1.504969 + - 0.000131 + - - 1.045975 + - 1.056116 + - 0.000434 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.71963445239568 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.129976 + - -0.398719 + - 0.000181 + - - -1.125164 + - 0.260402 + - 6.1e-05 + - - 1.113208 + - 0.089525 + - 0.000397 + - - -0.10029 + - -1.49574 + - 0.000131 + - - 1.049314 + - 1.053961 + - 0.000434 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.50685955393106 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.13405 + - -0.400508 + - 0.000181 + - - -1.132386 + - 0.259359 + - 5.9e-05 + - - 1.117572 + - 0.089 + - 0.000397 + - - -0.099802 + - -1.497373 + - 0.000132 + - - 1.055757 + - 1.058953 + - 0.000436 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -91.88963704182285 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.149105 + - -0.41337 + - 0.000178 + - - -1.153387 + - 0.239274 + - 5.5e-05 + - - 1.099975 + - 0.100064 + - 0.000395 + - - -0.096193 + - -1.486112 + - 0.000133 + - - 1.105802 + - 1.069574 + - 0.000444 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -92.89528673564791 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.134761 + - -0.39956 + - 0.000181 + - - -1.132196 + - 0.262952 + - 6.0e-05 + - - 1.119986 + - 0.087809 + - 0.000398 + - - -0.096966 + - -1.497641 + - 0.000132 + - - 1.051029 + - 1.05587 + - 0.000435 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.67072301327603 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.133689 + - -0.398031 + - 0.000181 + - - -1.131806 + - 0.264878 + - 6.0e-05 + - - 1.120598 + - 0.086131 + - 0.000398 + - - -0.09557 + - -1.497702 + - 0.000132 + - - 1.047559 + - 1.054154 + - 0.000434 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.04111431078451 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.133689 + - -0.398031 + - 0.000181 + - - -1.131806 + - 0.264878 + - 6.0e-05 + - - 1.120598 + - 0.086131 + - 0.000398 + - - -0.09557 + - -1.497702 + - 0.000132 + - - 1.047559 + - 1.054154 + - 0.000434 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -88.7167397126179 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1303743037 + - -0.400868973 + - 0.0001812026 + - - -1.1242232844 + - 0.2627937134 + - 6.08666e-05 + - - 1.1178963612 + - 0.0884360849 + - 0.0003975153 + - - -0.1015403444 + - -1.4968165611 + - 0.0001314722 + - - 1.0453333149 + - 1.0558853231 + - 0.000434007 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.51961982171187 + value: -89.10399220562442 class: ThermoData xyz_dict: coords: @@ -45,6 +513,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.72481571941708 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.129976 + - -0.398719 + - 0.000181 + - - -1.125164 + - 0.260402 + - 6.1e-05 + - - 1.113208 + - 0.089525 + - 0.000397 + - - -0.10029 + - -1.49574 + - 0.000131 + - - 1.049314 + - 1.053961 + - 0.000434 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index c0a2ee973f..c553570d1b 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -1,16 +1,364 @@ RMG_version: 3.0.0 adjacency_list: | - 1 C u0 p1 c-1 {2,S} {3,D} - 2 H u0 p0 c0 {1,S} - 3 O u0 p2 c0 {1,D} + 1 O u0 p2 c0 {2,D} + 2 C u0 p1 c-1 {1,D} {3,S} + 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.110618834642285 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6011486806 + - 0.2101636463 + - -0.0 + - - -0.6052985755 + - -0.0543176378 + - -0.0 + - - 1.2354965208 + - -0.8264407754 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.548799754066874 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6011486806 + - 0.2101636463 + - -0.0 + - - -0.6052985755 + - -0.0543176378 + - -0.0 + - - 1.2354965208 + - -0.8264407754 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.7610480497264183 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6011486806 + - 0.2101636463 + - -0.0 + - - -0.6052985755 + - -0.0543176378 + - -0.0 + - - 1.2354965208 + - -0.8264407754 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.912552360917041 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6011486806 + - 0.2101636463 + - -0.0 + - - -0.6052985755 + - -0.0543176378 + - -0.0 + - - 1.2354965208 + - -0.8264407754 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.305998703255783 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.571283 + - 0.240564 + - 0.0 + - - -0.618355 + - -0.04249 + - 0.0 + - - 1.278419 + - -0.868669 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.1146387078629 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.589448 + - 0.220462 + - 0.0 + - - -0.608372 + - -0.049989 + - 0.0 + - - 1.25027 + - -0.841067 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.649785842053134 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.586996 + - 0.222799 + - 0.0 + - - -0.613274 + - -0.047361 + - 0.0 + - - 1.257625 + - -0.846032 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.1558951784545395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.588538 + - 0.23183 + - 0.0 + - - -0.623219 + - -0.047157 + - 0.0 + - - 1.266028 + - -0.855267 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.0614322609887648 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.52559 + - 0.287644 + - -0.0 + - - -0.639501 + - -0.023791 + - 0.0 + - - 1.345258 + - -0.934448 + - -0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.110256550291274 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.574032 + - 0.246497 + - 0.0 + - - -0.621975 + - -0.044486 + - 0.0 + - - 1.27929 + - -0.872606 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.165280335337866 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.574032 + - 0.246497 + - 0.0 + - - -0.621975 + - -0.044486 + - 0.0 + - - 1.27929 + - -0.872606 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.61705738650901 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5961389413 + - 0.2174475998 + - -0.0 + - - -0.6036642617 + - -0.057667871 + - -0.0 + - - 1.2524804456 + - -0.8433426306 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.5810905144303162 + value: 4.8410487165815885 class: ThermoData xyz_dict: coords: @@ -33,6 +381,35 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.068898210519539 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.589448 + - 0.220462 + - 0.0 + - - -0.608372 + - -0.049989 + - 0.0 + - - 1.25027 + - -0.841067 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 @@ -62,5 +439,5 @@ reference_data: units: kJ/mol value: 12.02 class: ThermoData -smiles: '[CH-]=O' +smiles: '[C-]=O' symmetry_number: 1.0 diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index 8b8f562e33..d62bebf1ac 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -5,13 +5,455 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.12512529441045 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6805316082 + - -0.4275306649 + - 0.0 + - - 1.5811003189 + - 0.3312352719 + - 0.0 + - - -1.0121464424 + - 0.0784560053 + - 0.0 + - - 0.7502095549 + - -1.5209162855 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.15631545120206 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6805316082 + - -0.4275306649 + - 0.0 + - - 1.5811003189 + - 0.3312352719 + - 0.0 + - - -1.0121464424 + - 0.0784560053 + - 0.0 + - - 0.7502095549 + - -1.5209162855 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.69404781890682 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6805316082 + - -0.4275306649 + - 0.0 + - - 1.5811003189 + - 0.3312352719 + - 0.0 + - - -1.0121464424 + - 0.0784560053 + - 0.0 + - - 0.7502095549 + - -1.5209162855 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.80911385694188 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6805316082 + - -0.4275306649 + - 0.0 + - - 1.5811003189 + - 0.3312352719 + - 0.0 + - - -1.0121464424 + - 0.0784560053 + - 0.0 + - - 0.7502095549 + - -1.5209162855 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.01836007506138 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6818 + - -0.421971 + - 0.0 + - - 1.586332 + - 0.332722 + - 0.0 + - - -1.018358 + - 0.078289 + - 0.0 + - - 0.749921 + - -1.527796 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.06036654604182 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.682426 + - -0.425446 + - 0.0 + - - 1.582672 + - 0.329584 + - 0.0 + - - -1.014509 + - 0.076912 + - 0.0 + - - 0.749106 + - -1.519804 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.255439683432265 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.686657 + - -0.425838 + - 0.0 + - - 1.589665 + - 0.330259 + - 0.0 + - - -1.024993 + - 0.076782 + - 0.0 + - - 0.748366 + - -1.519958 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.67873654957698 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.682972 + - -0.433573 + - -0.0 + - - 1.588563 + - 0.330453 + - 0.0 + - - -1.01329 + - 0.070012 + - 0.0 + - - 0.741451 + - -1.505648 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.25498356804056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.696412 + - -0.427598 + - -0.0 + - - 1.593507 + - 0.333119 + - -0.0 + - - -1.036375 + - 0.078438 + - 0.0 + - - 0.746151 + - -1.522715 + - -0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.08930914109475 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.692713 + - -0.426243 + - -0.0 + - - 1.59384 + - 0.333782 + - 0.0 + - - -1.031088 + - 0.075845 + - 0.0 + - - 0.74423 + - -1.52214 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.4208898842029 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.692713 + - -0.426243 + - -0.0 + - - 1.59384 + - 0.333782 + - 0.0 + - - -1.031088 + - 0.075845 + - 0.0 + - - 0.74423 + - -1.52214 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.490547175206196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.696412 + - -0.427596 + - 0.0 + - - 1.593511 + - 0.333118 + - -0.0 + - - -1.036381 + - 0.078436 + - -0.0 + - - 0.746153 + - -1.522713 + - -0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.96511550238 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6723924912 + - -0.422961403 + - 2.86e-08 + - - 1.5723767584 + - 0.3361594739 + - -1.13e-08 + - - -1.0207975142 + - 0.0798617282 + - -6.5e-09 + - - 0.7431896253 + - -1.5165180176 + - -1.08e-08 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.96220550609169 + value: -43.44119562889869 class: ThermoData xyz_dict: coords: @@ -39,6 +481,40 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.38873362345125 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.682426 + - -0.425446 + - 0.0 + - - 1.582672 + - 0.329584 + - 0.0 + - - -1.014509 + - 0.076912 + - 0.0 + - - 0.749106 + - -1.519804 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index 14f2585eb5..9e5841e58f 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -5,13 +5,421 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -92.31941772475646 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0864164063 + - -0.1950138182 + - -0.0 + - - -0.1288936087 + - 0.3778991738 + - 0.0 + - - -1.1235163202 + - -0.2473131548 + - 0.0 + - - -0.0162554426 + - 1.4662345598 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.13255535434355 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0864164063 + - -0.1950138182 + - -0.0 + - - -0.1288936087 + - 0.3778991738 + - 0.0 + - - -1.1235163202 + - -0.2473131548 + - 0.0 + - - -0.0162554426 + - 1.4662345598 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -91.53961588249265 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0864164063 + - -0.1950138182 + - -0.0 + - - -0.1288936087 + - 0.3778991738 + - 0.0 + - - -1.1235163202 + - -0.2473131548 + - 0.0 + - - -0.0162554426 + - 1.4662345598 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -91.37353820729096 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0864164063 + - -0.1950138182 + - -0.0 + - - -0.1288936087 + - 0.3778991738 + - 0.0 + - - -1.1235163202 + - -0.2473131548 + - 0.0 + - - -0.0162554426 + - 1.4662345598 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.88852392746992 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.080387 + - -0.193809 + - 0.0 + - - -0.123128 + - 0.371319 + - 0.0 + - - -1.123529 + - -0.248843 + - 0.0 + - - -0.015979 + - 1.473138 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -88.08119547498433 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.082874 + - -0.193281 + - 0.0 + - - -0.126688 + - 0.375484 + - 0.0 + - - -1.12196 + - -0.246081 + - 0.0 + - - -0.016474 + - 1.465685 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.89046170377081 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.09071 + - -0.194757 + - 0.0 + - - -0.130565 + - 0.377346 + - 0.0 + - - -1.126726 + - -0.247171 + - 0.0 + - - -0.015668 + - 1.466389 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -95.84370019721086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.090448 + - -0.195033 + - 0.0 + - - -0.125595 + - 0.385828 + - -0.0 + - - -1.124992 + - -0.241136 + - 0.0 + - - -0.02211 + - 1.452148 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -94.93491691472876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.09274 + - -0.194438 + - 0.0 + - - -0.131474 + - 0.377128 + - 0.0 + - - -1.128677 + - -0.247697 + - -0.0 + - - -0.014837 + - 1.466814 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -91.47059250634769 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.085005 + - -0.190753 + - 0.0 + - - -0.124599 + - 0.373825 + - -0.0 + - - -1.128243 + - -0.247867 + - 0.0 + - - -0.014412 + - 1.466601 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -91.92340104332146 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.085005 + - -0.190753 + - 0.0 + - - -0.124599 + - 0.373825 + - -0.0 + - - -1.128243 + - -0.247867 + - 0.0 + - - -0.014412 + - 1.466601 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -91.52187009232468 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0860088313 + - -0.1949459894 + - 0.0 + - - -0.1283322324 + - 0.3771997845 + - -0.0 + - - -1.1235798728 + - -0.2468117195 + - 0.0 + - - -0.0154471054 + - 1.4658089535 + - -0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -91.96537658967365 + value: -92.0236603049327 class: ThermoData xyz_dict: coords: @@ -39,6 +447,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.46182612883553 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.082874 + - -0.193281 + - 0.0 + - - -0.126688 + - 0.375484 + - 0.0 + - - -1.12196 + - -0.246081 + - 0.0 + - - -0.016474 + - 1.465685 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index 4277df87cb..45d99a684b 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -5,13 +5,390 @@ adjacency_list: | 2 C u1 p0 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.430673906724197 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5585069035 + - -0.1738753065 + - -0.0 + - - 1.3594785412 + - 0.6143559264 + - -0.0 + - - -0.5888149952 + - 0.053611989 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.716632079954792 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5585069035 + - -0.1738753065 + - -0.0 + - - 1.3594785412 + - 0.6143559264 + - -0.0 + - - -0.5888149952 + - 0.053611989 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.05197535589341 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5585069035 + - -0.1738753065 + - -0.0 + - - 1.3594785412 + - 0.6143559264 + - -0.0 + - - -0.5888149952 + - 0.053611989 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.171023420450203 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5585069035 + - -0.1738753065 + - -0.0 + - - 1.3594785412 + - 0.6143559264 + - -0.0 + - - -0.5888149952 + - 0.053611989 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.30702249180036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.556704 + - -0.175216 + - 0.0 + - - 1.36621 + - 0.617293 + - 0.0 + - - -0.593743 + - 0.052015 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.303181257382013 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.558064 + - -0.172554 + - 0.0 + - - 1.359756 + - 0.61371 + - 0.0 + - - -0.588649 + - 0.052937 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.072507888610346 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.558685 + - -0.173206 + - 0.0 + - - 1.361618 + - 0.614557 + - 0.0 + - - -0.591132 + - 0.052742 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.699198157619783 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.562313 + - -0.140195 + - 0.0 + - - 1.371378 + - 0.597463 + - 0.0 + - - -0.604522 + - 0.036824 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.609641856292752 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.559536 + - -0.17642 + - 0.0 + - - 1.361502 + - 0.616316 + - 0.0 + - - -0.591868 + - 0.054196 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.687631359187154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.559936 + - -0.176593 + - 0.0 + - - 1.362688 + - 0.616713 + - 0.0 + - - -0.593454 + - 0.053972 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.967303554705946 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.559936 + - -0.176593 + - 0.0 + - - 1.362688 + - 0.616713 + - 0.0 + - - -0.593454 + - 0.053972 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.233540344852974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.559529 + - -0.176427 + - 0.0 + - - 1.361511 + - 0.616324 + - 0.0 + - - -0.59187 + - 0.054195 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.381523684210794 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5583702345 + - -0.1742250616 + - -0.0 + - - 1.3592013139 + - 0.6155757284 + - 0.0 + - - -0.5886778401 + - 0.0537218302 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.432816123112993 + value: 10.695972617838718 class: ThermoData xyz_dict: coords: @@ -34,6 +411,35 @@ calculated_data: - C - H - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.00272608194962 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.558064 + - -0.172554 + - 0.0 + - - 1.359756 + - 0.61371 + - 0.0 + - - -0.588649 + - 0.052937 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index c7c09de2d7..2c1520d7e4 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -6,13 +6,455 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.79271543398387 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.072280608 + - -0.2401843842 + - -6.1972e-06 + - - -1.1662906994 + - 0.2323796667 + - 6.9326e-06 + - - 1.1413879928 + - 0.1247480449 + - 3.814e-06 + - - 0.0971851128 + - -1.3790409216 + - -3.77492e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.063148447154926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.072280608 + - -0.2401843842 + - -6.1972e-06 + - - -1.1662906994 + - 0.2323796667 + - 6.9326e-06 + - - 1.1413879928 + - 0.1247480449 + - 3.814e-06 + - - 0.0971851128 + - -1.3790409216 + - -3.77492e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.63491335478898 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.072280608 + - -0.2401843842 + - -6.1972e-06 + - - -1.1662906994 + - 0.2323796667 + - 6.9326e-06 + - - 1.1413879928 + - 0.1247480449 + - 3.814e-06 + - - 0.0971851128 + - -1.3790409216 + - -3.77492e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.731843445504488 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.072280608 + - -0.2401843842 + - -6.1972e-06 + - - -1.1662906994 + - 0.2323796667 + - 6.9326e-06 + - - 1.1413879928 + - 0.1247480449 + - 3.814e-06 + - - 0.0971851128 + - -1.3790409216 + - -3.77492e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.352633493634947 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.06129 + - -0.225072 + - -6.0e-06 + - - -1.168708 + - 0.221708 + - 7.0e-06 + - - 1.141654 + - 0.122933 + - 4.0e-06 + - - 0.088346 + - -1.381666 + - -3.8e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.376528723254676 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.055105 + - -0.221455 + - -6.0e-06 + - - -1.168075 + - 0.211057 + - 6.0e-06 + - - 1.143438 + - 0.120862 + - 4.0e-06 + - - 0.079745 + - -1.372561 + - -3.8e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.00457293062642 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000106 + - -0.20952 + - -0.000382 + - - -1.163143 + - 0.161228 + - 0.000887 + - - 1.16394 + - 0.159315 + - -0.004247 + - - -0.000901 + - -1.37312 + - 0.003709 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.62864906154538 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.08156 + - -0.341818 + - -9.0e-06 + - - -1.111961 + - 0.259454 + - 8.0e-06 + - - 1.156255 + - 0.23577 + - 7.0e-06 + - - 0.037268 + - -1.415504 + - -3.9e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.52700506985437 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.008267 + - -0.209444 + - -5.0e-06 + - - -1.166102 + - 0.168335 + - 5.0e-06 + - - 1.162785 + - 0.152764 + - 5.0e-06 + - - 0.011587 + - -1.373753 + - -3.8e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.816035383492583 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.026931 + - -0.211599 + - -5.0e-06 + - - -1.171978 + - 0.184491 + - 6.0e-06 + - - 1.159748 + - 0.138196 + - 4.0e-06 + - - 0.039164 + - -1.373186 + - -3.8e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.32349075917206 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.026931 + - -0.211599 + - -5.0e-06 + - - -1.171978 + - 0.184491 + - 6.0e-06 + - - 1.159748 + - 0.138196 + - 4.0e-06 + - - 0.039164 + - -1.373186 + - -3.8e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.013683312327316 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.008274 + - -0.209445 + - -0.000372 + - - -1.166081 + - 0.168402 + - 0.000553 + - - 1.162801 + - 0.152692 + - -0.003975 + - - 0.011556 + - -1.373747 + - 0.003761 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.808783786136804 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0735271101 + - -0.2420106841 + - -6.2585e-06 + - - -1.1672113839 + - 0.2300057326 + - 6.7676e-06 + - - 1.1396791882 + - 0.129201051 + - 4.1166e-06 + - - 0.1010611041 + - -1.3792936937 + - -3.78341e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.13494220833692 + value: -29.283497806407983 class: ThermoData xyz_dict: coords: @@ -40,6 +482,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.52558860096463 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.055105 + - -0.221455 + - -6.0e-06 + - - -1.168075 + - 0.211057 + - 6.0e-06 + - - 1.143438 + - 0.120862 + - 4.0e-06 + - - 0.079745 + - -1.372561 + - -3.8e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index d52f862fa7..3d386b0f2b 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -5,13 +5,455 @@ adjacency_list: | 3 C u0 p1 c-1 {2,T} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.95238420121669 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0807498924 + - -0.1226126087 + - 0.0 + - - -0.2380625103 + - 0.0277708666 + - 0.0 + - - -1.4036097197 + - 0.001629888 + - 0.0 + - - 1.4420967515 + - 0.7767254756 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.201935709606495 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0807498924 + - -0.1226126087 + - 0.0 + - - -0.2380625103 + - 0.0277708666 + - 0.0 + - - -1.4036097197 + - 0.001629888 + - 0.0 + - - 1.4420967515 + - 0.7767254756 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.55427568306247 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0807498924 + - -0.1226126087 + - 0.0 + - - -0.2380625103 + - 0.0277708666 + - 0.0 + - - -1.4036097197 + - 0.001629888 + - 0.0 + - - 1.4420967515 + - 0.7767254756 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.699443413184305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0807498924 + - -0.1226126087 + - 0.0 + - - -0.2380625103 + - 0.0277708666 + - 0.0 + - - -1.4036097197 + - 0.001629888 + - 0.0 + - - 1.4420967515 + - 0.7767254756 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.46410248785004 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.074238 + - -0.1196 + - 0.0 + - - -0.228128 + - 0.01508 + - 0.0 + - - -1.402904 + - 0.009488 + - 0.0 + - - 1.437968 + - 0.778546 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.353183748166025 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.075629 + - -0.119857 + - 0.0 + - - -0.233653 + - 0.02493 + - 0.0 + - - -1.399669 + - 0.003573 + - 0.0 + - - 1.438867 + - 0.774868 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.30647942150864 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.078695 + - -0.121807 + - 0.0 + - - -0.239918 + - 0.035347 + - 0.0 + - - -1.408498 + - -0.005416 + - 0.0 + - - 1.450895 + - 0.77539 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.60760400279344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.107694 + - -0.125615 + - 0.0 + - - -0.261815 + - 0.02651 + - -0.0 + - - -1.423798 + - -0.000482 + - 0.0 + - - 1.459093 + - 0.783101 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.726508903361875 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.082452 + - -0.122659 + - 0.0 + - - -0.238414 + - 0.037843 + - -0.0 + - - -1.412576 + - -0.006306 + - -0.0 + - - 1.449712 + - 0.774636 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.323049087916466 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.083724 + - -0.122152 + - 0.0 + - - -0.236017 + - 0.024614 + - -0.0 + - - -1.411646 + - 0.002724 + - 0.0 + - - 1.445114 + - 0.778327 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.65715674060766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.083724 + - -0.122152 + - 0.0 + - - -0.236017 + - 0.024614 + - -0.0 + - - -1.411646 + - 0.002724 + - 0.0 + - - 1.445114 + - 0.778327 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.53363821037093 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.082443 + - -0.12266 + - -0.0 + - - -0.238415 + - 0.037863 + - 0.0 + - - -1.412577 + - -0.006315 + - -0.0 + - - 1.449723 + - 0.774625 + - -0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.12602391445185 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0808873987 + - 0.1223076587 + - 0.0 + - - -0.237883718 + - -0.0268404861 + - 0.0 + - - -1.403544283 + - -0.0020882103 + - 0.0 + - - 1.4393525343 + - -0.7780486055 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.80759727604458 + value: 55.23995551539697 class: ThermoData xyz_dict: coords: @@ -39,6 +481,40 @@ calculated_data: - N - C - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.01873084020399 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.075629 + - -0.119857 + - 0.0 + - - -0.233653 + - 0.02493 + - 0.0 + - - -1.399669 + - 0.003573 + - 0.0 + - - 1.438867 + - 0.774868 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 3158562415..9112a0b630 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -13,13 +13,975 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.97789667809159 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0908622992 + - -9.6799e-06 + - 0.0 + - - 0.7594960912 + - -2.05273e-05 + - 0.0 + - - -0.1270305245 + - 1.1758489247 + - -1.7e-09 + - - -1.3956219311 + - 0.7369808092 + - 0.0 + - - -1.3956553435 + - -0.7369441613 + - 0.0 + - - -0.1270746735 + - -1.1758625031 + - 0.0 + - - 2.6530768115 + - 0.9253173605 + - 0.0 + - - 2.6531304582 + - -0.9253046864 + - 0.0 + - - 0.2169195871 + - 2.1989245974 + - 0.0 + - - -2.2848999144 + - 1.3499289009 + - 0.0 + - - -2.2849434963 + - -1.3498786214 + - 0.0 + - - 0.2168610475 + - -2.1989447248 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.95498559777883 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0908622992 + - -9.6799e-06 + - 0.0 + - - 0.7594960912 + - -2.05273e-05 + - 0.0 + - - -0.1270305245 + - 1.1758489247 + - -1.7e-09 + - - -1.3956219311 + - 0.7369808092 + - 0.0 + - - -1.3956553435 + - -0.7369441613 + - 0.0 + - - -0.1270746735 + - -1.1758625031 + - 0.0 + - - 2.6530768115 + - 0.9253173605 + - 0.0 + - - 2.6531304582 + - -0.9253046864 + - 0.0 + - - 0.2169195871 + - 2.1989245974 + - 0.0 + - - -2.2848999144 + - 1.3499289009 + - 0.0 + - - -2.2849434963 + - -1.3498786214 + - 0.0 + - - 0.2168610475 + - -2.1989447248 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.757665207934345 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0908622992 + - -9.6799e-06 + - 0.0 + - - 0.7594960912 + - -2.05273e-05 + - 0.0 + - - -0.1270305245 + - 1.1758489247 + - -1.7e-09 + - - -1.3956219311 + - 0.7369808092 + - 0.0 + - - -1.3956553435 + - -0.7369441613 + - 0.0 + - - -0.1270746735 + - -1.1758625031 + - 0.0 + - - 2.6530768115 + - 0.9253173605 + - 0.0 + - - 2.6531304582 + - -0.9253046864 + - 0.0 + - - 0.2169195871 + - 2.1989245974 + - 0.0 + - - -2.2848999144 + - 1.3499289009 + - 0.0 + - - -2.2849434963 + - -1.3498786214 + - 0.0 + - - 0.2168610475 + - -2.1989447248 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.875989412700775 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0908622992 + - -9.6799e-06 + - 0.0 + - - 0.7594960912 + - -2.05273e-05 + - 0.0 + - - -0.1270305245 + - 1.1758489247 + - -1.7e-09 + - - -1.3956219311 + - 0.7369808092 + - 0.0 + - - -1.3956553435 + - -0.7369441613 + - 0.0 + - - -0.1270746735 + - -1.1758625031 + - 0.0 + - - 2.6530768115 + - 0.9253173605 + - 0.0 + - - 2.6531304582 + - -0.9253046864 + - 0.0 + - - 0.2169195871 + - 2.1989245974 + - 0.0 + - - -2.2848999144 + - 1.3499289009 + - 0.0 + - - -2.2849434963 + - -1.3498786214 + - 0.0 + - - 0.2168610475 + - -2.1989447248 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.60195518694508 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.101456 + - -1.2e-05 + - 0.0 + - - 0.760191 + - -2.0e-06 + - 0.0 + - - -0.126342 + - 1.179034 + - 0.0 + - - -1.403301 + - 0.736787 + - 0.0 + - - -1.403312 + - -0.736759 + - 0.0 + - - -0.12636 + - -1.179025 + - 0.0 + - - 2.669033 + - 0.934223 + - 0.0 + - - 2.669019 + - -0.934256 + - 0.0 + - - 0.218413 + - 2.212453 + - 0.0 + - - -2.301018 + - 1.355679 + - 0.0 + - - -2.301038 + - -1.355637 + - 0.0 + - - 0.21838 + - -2.21245 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.95224642890634 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.090218 + - -1.2e-05 + - 0.0 + - - 0.758176 + - -2.0e-06 + - 0.0 + - - -0.126397 + - 1.173887 + - 0.0 + - - -1.395034 + - 0.735079 + - 0.0 + - - -1.395045 + - -0.735051 + - 0.0 + - - -0.126415 + - -1.173878 + - 0.0 + - - 2.653566 + - 0.925354 + - 0.0 + - - 2.653552 + - -0.925386 + - 0.0 + - - 0.216411 + - 2.197498 + - 0.0 + - - -2.285136 + - 1.347539 + - 0.0 + - - -2.285156 + - -1.347498 + - 0.0 + - - 0.216379 + - -2.197494 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.56258003744423 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.095091 + - -1.2e-05 + - 0.0 + - - 0.757719 + - -2.0e-06 + - 0.0 + - - -0.12578 + - 1.175533 + - 0.0 + - - -1.400535 + - 0.736007 + - 0.0 + - - -1.400546 + - -0.735979 + - 0.0 + - - -0.125798 + - -1.175524 + - 0.0 + - - 2.659349 + - 0.924105 + - 0.0 + - - 2.659336 + - -0.924136 + - 0.0 + - - 0.218714 + - 2.197943 + - 0.0 + - - -2.290546 + - 1.347847 + - 0.0 + - - -2.290566 + - -1.347805 + - 0.0 + - - 0.218681 + - -2.197939 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.2621506760437 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.091516 + - -1.2e-05 + - -0.0 + - - 0.770151 + - -2.0e-06 + - 0.0 + - - -0.133073 + - 1.179096 + - -0.0 + - - -1.394127 + - 0.744535 + - 0.0 + - - -1.394138 + - -0.744507 + - 0.0 + - - -0.13309 + - -1.179087 + - -0.0 + - - 2.655219 + - 0.913364 + - 0.0 + - - 2.655206 + - -0.913397 + - 0.0 + - - 0.20717 + - 2.191589 + - 0.0 + - - -2.278416 + - 1.343957 + - -0.0 + - - -2.278436 + - -1.343916 + - -0.0 + - - 0.207137 + - -2.191585 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.965545703266564 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.099876 + - -1.2e-05 + - -0.0 + - - 0.758925 + - -2.0e-06 + - -0.0 + - - -0.126729 + - 1.178171 + - 0.0 + - - -1.403477 + - 0.737554 + - 0.0 + - - -1.403488 + - -0.737526 + - 0.0 + - - -0.126746 + - -1.178162 + - 0.0 + - - 2.666296 + - 0.924841 + - -0.0 + - - 2.666282 + - -0.924873 + - -0.0 + - - 0.21752 + - 2.20252 + - -0.0 + - - -2.295402 + - 1.349824 + - 0.0 + - - -2.295422 + - -1.349783 + - 0.0 + - - 0.217487 + - -2.202516 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.02169071527885 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.097959 + - -1.2e-05 + - -0.0 + - - 0.758079 + - -2.0e-06 + - -0.0 + - - -0.127301 + - 1.177359 + - -0.0 + - - -1.403668 + - 0.737425 + - 0.0 + - - -1.403679 + - -0.737397 + - 0.0 + - - -0.127319 + - -1.17735 + - -0.0 + - - 2.666649 + - 0.924328 + - 0.0 + - - 2.666635 + - -0.92436 + - 0.0 + - - 0.22148 + - 2.200537 + - -0.0 + - - -2.297571 + - 1.347691 + - 0.0 + - - -2.297591 + - -1.34765 + - 0.0 + - - 0.221447 + - -2.200533 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.65115296817518 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.097959 + - -1.2e-05 + - -0.0 + - - 0.758079 + - -2.0e-06 + - -0.0 + - - -0.127301 + - 1.177359 + - -0.0 + - - -1.403668 + - 0.737425 + - 0.0 + - - -1.403679 + - -0.737397 + - 0.0 + - - -0.127319 + - -1.17735 + - -0.0 + - - 2.666649 + - 0.924328 + - 0.0 + - - 2.666635 + - -0.92436 + - 0.0 + - - 0.22148 + - 2.200537 + - -0.0 + - - -2.297571 + - 1.347691 + - 0.0 + - - -2.297591 + - -1.34765 + - 0.0 + - - 0.221447 + - -2.200533 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.08540212205886 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.099879 + - -1.2e-05 + - -0.0 + - - 0.758923 + - -2.0e-06 + - -0.0 + - - -0.126728 + - 1.178172 + - 0.0 + - - -1.403478 + - 0.737553 + - -0.0 + - - -1.403489 + - -0.737525 + - 0.0 + - - -0.126746 + - -1.178163 + - -0.0 + - - 2.66629 + - 0.924844 + - -0.0 + - - 2.666278 + - -0.924876 + - -0.0 + - - 0.217529 + - 2.202517 + - 0.0 + - - -2.295406 + - 1.349817 + - -0.0 + - - -2.295426 + - -1.349776 + - 0.0 + - - 0.217495 + - -2.202514 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.401387974411875 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0907000725 + - -9.7754e-06 + - 0.0 + - - 0.7594884596 + - -2.0884e-05 + - 0.0 + - - -0.1271164207 + - 1.175836024 + - 0.0 + - - -1.3954726446 + - 0.7370411125 + - 0.0 + - - -1.3955064179 + - -0.7370038817 + - 0.0 + - - -0.1271611831 + - -1.1758498668 + - 0.0 + - - 2.6532558403 + - 0.9250989144 + - 0.0 + - - 2.6533102157 + - -0.9250859439 + - 0.0 + - - 0.2169625961 + - 2.1988578364 + - 0.0 + - - -2.2849891109 + - 1.3496405591 + - 0.0 + - - -2.2850334017 + - -1.3495891964 + - 0.0 + - - 0.2169026653 + - -2.198878541 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.068746412350784 + value: 56.174750860959264 class: ThermoData xyz_dict: coords: @@ -87,6 +1049,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.33073914931732 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.090218 + - -1.2e-05 + - 0.0 + - - 0.758176 + - -2.0e-06 + - 0.0 + - - -0.126397 + - 1.173887 + - 0.0 + - - -1.395034 + - 0.735079 + - 0.0 + - - -1.395045 + - -0.735051 + - 0.0 + - - -0.126415 + - -1.173878 + - 0.0 + - - 2.653566 + - 0.925354 + - 0.0 + - - 2.653552 + - -0.925386 + - 0.0 + - - 0.216411 + - 2.197498 + - 0.0 + - - -2.285136 + - 1.347539 + - 0.0 + - - -2.285156 + - -1.347498 + - 0.0 + - - 0.216379 + - -2.197494 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index bee95a21e9..0ae55bade8 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -10,13 +10,721 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.118681475485207 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0002689359 + - -1.154637392 + - -2.5e-09 + - - -1.0888252423 + - -0.3448967134 + - 0.0 + - - -0.7169224507 + - 0.9532303875 + - 0.0 + - - 0.7164210419 + - 0.9536294429 + - 0.0 + - - 1.0890230185 + - -0.344403055 + - 0.0 + - - -2.0433100034 + - -0.8404612695 + - 0.0 + - - -1.3742862615 + - 1.8056247681 + - 0.0 + - - 1.3735602203 + - 1.8062528917 + - 0.0 + - - 2.0437063521 + - -0.8396776267 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.6137639672333086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0002689359 + - -1.154637392 + - -2.5e-09 + - - -1.0888252423 + - -0.3448967134 + - 0.0 + - - -0.7169224507 + - 0.9532303875 + - 0.0 + - - 0.7164210419 + - 0.9536294429 + - 0.0 + - - 1.0890230185 + - -0.344403055 + - 0.0 + - - -2.0433100034 + - -0.8404612695 + - 0.0 + - - -1.3742862615 + - 1.8056247681 + - 0.0 + - - 1.3735602203 + - 1.8062528917 + - 0.0 + - - 2.0437063521 + - -0.8396776267 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.719200492859653 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0002689359 + - -1.154637392 + - -2.5e-09 + - - -1.0888252423 + - -0.3448967134 + - 0.0 + - - -0.7169224507 + - 0.9532303875 + - 0.0 + - - 0.7164210419 + - 0.9536294429 + - 0.0 + - - 1.0890230185 + - -0.344403055 + - 0.0 + - - -2.0433100034 + - -0.8404612695 + - 0.0 + - - -1.3742862615 + - 1.8056247681 + - 0.0 + - - 1.3735602203 + - 1.8062528917 + - 0.0 + - - 2.0437063521 + - -0.8396776267 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.5263522414500965 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0002689359 + - -1.154637392 + - -2.5e-09 + - - -1.0888252423 + - -0.3448967134 + - 0.0 + - - -0.7169224507 + - 0.9532303875 + - 0.0 + - - 0.7164210419 + - 0.9536294429 + - 0.0 + - - 1.0890230185 + - -0.344403055 + - 0.0 + - - -2.0433100034 + - -0.8404612695 + - 0.0 + - - -1.3742862615 + - 1.8056247681 + - 0.0 + - - 1.3735602203 + - 1.8062528917 + - 0.0 + - - 2.0437063521 + - -0.8396776267 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.094776754806021 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000256 + - -1.148945 + - 0.0 + - - -1.08663 + - -0.352294 + - 0.0 + - - -0.717039 + - 0.957794 + - 0.0 + - - 0.716639 + - 0.958105 + - 0.0 + - - 1.086798 + - -0.351823 + - 0.0 + - - -2.050423 + - -0.853623 + - 0.0 + - - -1.380874 + - 1.818794 + - 0.0 + - - 1.380103 + - 1.81939 + - 0.0 + - - 2.050807 + - -0.852737 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.010400819362084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000256 + - -1.14991 + - 0.0 + - - -1.085601 + - -0.346321 + - 0.0 + - - -0.715102 + - 0.952729 + - 0.0 + - - 0.714705 + - 0.953038 + - 0.0 + - - 1.085765 + - -0.345851 + - 0.0 + - - -2.04114 + - -0.841286 + - 0.0 + - - -1.371921 + - 1.806036 + - 0.0 + - - 1.371156 + - 1.806629 + - 0.0 + - - 2.041518 + - -0.840403 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.684630641357375 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000256 + - -1.157215 + - 0.0 + - - -1.094004 + - -0.347044 + - 0.0 + - - -0.716479 + - 0.954477 + - 0.0 + - - 0.716081 + - 0.954785 + - 0.0 + - - 1.094174 + - -0.346569 + - 0.0 + - - -2.048136 + - -0.842857 + - 0.0 + - - -1.369806 + - 1.810234 + - 0.0 + - - 1.369034 + - 1.810828 + - 0.0 + - - 2.048516 + - -0.841978 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.286597399008585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000258 + - -1.161322 + - 0.0 + - - -1.109408 + - -0.340689 + - -0.0 + - - -0.725234 + - 0.942806 + - 0.0 + - - 0.724841 + - 0.943119 + - -0.0 + - - 1.10957 + - -0.340209 + - 0.0 + - - -2.055463 + - -0.822742 + - 0.0 + - - -1.360091 + - 1.797482 + - -0.0 + - - 1.359329 + - 1.79807 + - 0.0 + - - 2.055833 + - -0.821854 + - -0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.69122339654807 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000254 + - -1.159576 + - 0.0 + - - -1.093921 + - -0.347621 + - 0.0 + - - -0.717504 + - 0.956842 + - 0.0 + - - 0.717107 + - 0.95715 + - 0.0 + - - 1.09409 + - -0.347149 + - 0.0 + - - -2.047874 + - -0.846722 + - 0.0 + - - -1.372325 + - 1.813491 + - 0.0 + - - 1.37155 + - 1.814086 + - 0.0 + - - 2.048258 + - -0.84584 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.471597377019782 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000258 + - -1.157035 + - -0.0 + - - -1.091801 + - -0.347439 + - 0.0 + - - -0.717445 + - 0.957852 + - -0.0 + - - 0.717045 + - 0.958162 + - -0.0 + - - 1.091965 + - -0.346967 + - 0.0 + - - -2.044808 + - -0.849878 + - 0.0 + - - -1.373176 + - 1.814184 + - -0.0 + - - 1.372407 + - 1.814777 + - 0.0 + - - 2.04519 + - -0.848994 + - -0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.966802824809825 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000258 + - -1.157035 + - -0.0 + - - -1.091801 + - -0.347439 + - 0.0 + - - -0.717445 + - 0.957852 + - -0.0 + - - 0.717045 + - 0.958162 + - -0.0 + - - 1.091965 + - -0.346967 + - 0.0 + - - -2.044808 + - -0.849878 + - 0.0 + - - -1.373176 + - 1.814184 + - 0.0 + - - 1.372407 + - 1.814777 + - 0.0 + - - 2.04519 + - -0.848994 + - -0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.6066113531263566 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0002447594 + - -1.1546107661 + - 0.0 + - - -1.0883721323 + - -0.3449533664 + - 0.0 + - - -0.7167777047 + - 0.9532848495 + - 0.0 + - - 0.7163172997 + - 0.9536539865 + - 0.0 + - - 1.0885535471 + - -0.3445049108 + - 0.0 + - - -2.042823104 + - -0.8406704252 + - 0.0 + - - -1.3736455524 + - 1.8060379894 + - 0.0 + - - 1.3730045585 + - 1.8066023475 + - 0.0 + - - 2.0431799643 + - -0.8399671353 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.115030128658418 + value: -6.789268209319354 class: ThermoData xyz_dict: coords: @@ -69,6 +777,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.8259326473199224 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000256 + - -1.14991 + - 0.0 + - - -1.085601 + - -0.346321 + - 0.0 + - - -0.715102 + - 0.952729 + - 0.0 + - - 0.714705 + - 0.953038 + - 0.0 + - - 1.085765 + - -0.345851 + - 0.0 + - - -2.04114 + - -0.841286 + - 0.0 + - - -1.371921 + - 1.806036 + - 0.0 + - - 1.371156 + - 1.806629 + - 0.0 + - - 2.041518 + - -0.840403 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index b7d7196d57..23950fbf51 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -7,13 +7,585 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.59813737805224 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7134656017 + - -0.1710442007 + - 0.0 + - - 0.6547465874 + - 0.3904911309 + - -0.0 + - - -0.6547484879 + - -0.3904964098 + - 0.0 + - - -1.7134625261 + - 0.1710489365 + - -0.0 + - - 0.5441106155 + - 1.4897644594 + - -0.0 + - - -0.5441238176 + - -1.4897706727 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.73875941884241 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7134656017 + - -0.1710442007 + - 0.0 + - - 0.6547465874 + - 0.3904911309 + - -0.0 + - - -0.6547484879 + - -0.3904964098 + - 0.0 + - - -1.7134625261 + - 0.1710489365 + - -0.0 + - - 0.5441106155 + - 1.4897644594 + - -0.0 + - - -0.5441238176 + - -1.4897706727 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.00168813731912 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7134656017 + - -0.1710442007 + - 0.0 + - - 0.6547465874 + - 0.3904911309 + - -0.0 + - - -0.6547484879 + - -0.3904964098 + - 0.0 + - - -1.7134625261 + - 0.1710489365 + - -0.0 + - - 0.5441106155 + - 1.4897644594 + - -0.0 + - - -0.5441238176 + - -1.4897706727 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.77565011329022 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7134656017 + - -0.1710442007 + - 0.0 + - - 0.6547465874 + - 0.3904911309 + - -0.0 + - - -0.6547484879 + - -0.3904964098 + - 0.0 + - - -1.7134625261 + - 0.1710489365 + - -0.0 + - - 0.5441106155 + - 1.4897644594 + - -0.0 + - - -0.5441238176 + - -1.4897706727 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.92405210893584 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.716405 + - -0.174808 + - 0.0 + - - 0.657507 + - 0.386724 + - 0.0 + - - -0.657511 + - -0.386726 + - 0.0 + - - -1.716408 + - 0.174806 + - 0.0 + - - 0.54074 + - 1.497959 + - 0.0 + - - -0.540744 + - -1.497961 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.95153505178191 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.71317 + - -0.170075 + - 0.0 + - - 0.655782 + - 0.389052 + - 0.0 + - - -0.655786 + - -0.389054 + - 0.0 + - - -1.713174 + - 0.170073 + - 0.0 + - - 0.544324 + - 1.489847 + - 0.0 + - - -0.544328 + - -1.489849 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.38459669738321 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.717727 + - -0.171661 + - 0.0 + - - 0.655452 + - 0.38832 + - 0.0 + - - -0.655456 + - -0.388322 + - 0.0 + - - -1.717731 + - 0.171659 + - 0.0 + - - 0.542564 + - 1.489241 + - 0.0 + - - -0.542568 + - -1.489243 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.23222611837204 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.71263 + - -0.178473 + - 0.0 + - - 0.646044 + - 0.384494 + - -0.0 + - - -0.646048 + - -0.384496 + - 0.0 + - - -1.712634 + - 0.178471 + - -0.0 + - - 0.52393 + - 1.459128 + - 0.0 + - - -0.523934 + - -1.45913 + - -0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.72610331741146 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.721088 + - -0.173633 + - -0.0 + - - 0.658069 + - 0.387698 + - -0.0 + - - -0.658073 + - -0.3877 + - 0.0 + - - -1.721092 + - 0.173631 + - 0.0 + - - 0.540054 + - 1.490139 + - -0.0 + - - -0.540058 + - -1.490142 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.90950676873168 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.721453 + - -0.175379 + - 0.0 + - - 0.658144 + - 0.386018 + - -0.0 + - - -0.658148 + - -0.386021 + - -0.0 + - - -1.721457 + - 0.175377 + - 0.0 + - - 0.53699 + - 1.489209 + - -0.0 + - - -0.536994 + - -1.489211 + - -0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.205207677151186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.721453 + - -0.175379 + - 0.0 + - - 0.658144 + - 0.386018 + - -0.0 + - - -0.658148 + - -0.386021 + - 0.0 + - - -1.721457 + - 0.175377 + - 0.0 + - - 0.53699 + - 1.489209 + - -0.0 + - - -0.536994 + - -1.489211 + - -0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.20439535241522 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.721089 + - -0.173624 + - -0.0 + - - 0.658062 + - 0.387701 + - 0.0 + - - -0.658066 + - -0.387704 + - -0.0 + - - -1.721092 + - 0.173623 + - 0.0 + - - 0.54006 + - 1.490145 + - -0.0 + - - -0.540066 + - -1.490148 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.33216691547863 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7134545369 + - -0.1707904779 + - 0.0 + - - 0.6548007783 + - 0.3902349863 + - -0.0 + - - -0.6548027164 + - -0.3902403435 + - 0.0 + - - -1.7134514197 + - 0.1707952831 + - -0.0 + - - 0.5424100696 + - 1.4896167189 + - -0.0 + - - -0.542423378 + - -1.4896230173 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -51.343852457904 + value: -48.804121909142935 class: ThermoData xyz_dict: coords: @@ -51,6 +623,50 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.594735348245266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.71317 + - -0.170075 + - 0.0 + - - 0.655782 + - 0.389052 + - 0.0 + - - -0.655786 + - -0.389054 + - 0.0 + - - -1.713174 + - 0.170073 + - 0.0 + - - 0.544324 + - 1.489847 + - 0.0 + - - -0.544328 + - -1.489849 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index b6df80c60b..5f2709af21 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -7,13 +7,585 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.589613872425844 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7067970477 + - 0.0733862933 + - 0.098963282 + - - -0.7067999582 + - 0.0734996458 + - -0.0988938241 + - - 1.1435156687 + - 0.3227092799 + - -0.7775707808 + - - 1.0545635656 + - -0.8366054923 + - 0.3787645264 + - - -1.0546094308 + - -0.836214572 + - -0.3796016385 + - - -1.1434494302 + - 0.3219092106 + - 0.7779216875 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.196305708549446 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7067970477 + - 0.0733862933 + - 0.098963282 + - - -0.7067999582 + - 0.0734996458 + - -0.0988938241 + - - 1.1435156687 + - 0.3227092799 + - -0.7775707808 + - - 1.0545635656 + - -0.8366054923 + - 0.3787645264 + - - -1.0546094308 + - -0.836214572 + - -0.3796016385 + - - -1.1434494302 + - 0.3219092106 + - 0.7779216875 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.840858117115655 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7067970477 + - 0.0733862933 + - 0.098963282 + - - -0.7067999582 + - 0.0734996458 + - -0.0988938241 + - - 1.1435156687 + - 0.3227092799 + - -0.7775707808 + - - 1.0545635656 + - -0.8366054923 + - 0.3787645264 + - - -1.0546094308 + - -0.836214572 + - -0.3796016385 + - - -1.1434494302 + - 0.3219092106 + - 0.7779216875 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.072053848770448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7067970477 + - 0.0733862933 + - 0.098963282 + - - -0.7067999582 + - 0.0734996458 + - -0.0988938241 + - - 1.1435156687 + - 0.3227092799 + - -0.7775707808 + - - 1.0545635656 + - -0.8366054923 + - 0.3787645264 + - - -1.0546094308 + - -0.836214572 + - -0.3796016385 + - - -1.1434494302 + - 0.3219092106 + - 0.7779216875 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.270298388251273 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.698054 + - 0.074494 + - 0.094597 + - - -0.698044 + - 0.074604 + - -0.094508 + - - 1.14775 + - 0.316886 + - -0.784457 + - - 1.063735 + - -0.83191 + - 0.388483 + - - -1.063742 + - -0.831489 + - -0.389327 + - - -1.147735 + - 0.3161 + - 0.784795 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.238356190041866 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.703659 + - 0.071235 + - 0.095465 + - - -0.70365 + - 0.071347 + - -0.09538 + - - 1.140566 + - 0.320772 + - -0.779514 + - - 1.056648 + - -0.83254 + - 0.385817 + - - -1.056655 + - -0.832122 + - -0.386662 + - - -1.140551 + - 0.319992 + - 0.779856 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.033725956705283 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.708301 + - 0.074034 + - 0.097767 + - - -0.70829 + - 0.074149 + - -0.097678 + - - 1.144057 + - 0.319333 + - -0.781588 + - - 1.060089 + - -0.8339 + - 0.385601 + - - -1.060097 + - -0.833482 + - -0.386447 + - - -1.144042 + - 0.31855 + - 0.781929 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.609571419583872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.719845 + - 0.04293 + - 0.084535 + - - -0.719836 + - 0.043032 + - -0.084478 + - - 1.150041 + - 0.362127 + - -0.762448 + - - 1.087447 + - -0.845592 + - 0.380282 + - - -1.087455 + - -0.845178 + - -0.38114 + - - -1.150025 + - 0.361365 + - 0.762833 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.99899159393552 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.710278 + - 0.079755 + - 0.102966 + - - -0.710268 + - 0.079874 + - -0.102872 + - - 1.144242 + - 0.315321 + - -0.781968 + - - 1.057435 + - -0.835609 + - 0.381642 + - - -1.057442 + - -0.835195 + - -0.382489 + - - -1.144228 + - 0.314538 + - 0.782305 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.03127510445755 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.710512 + - 0.090282 + - 0.106432 + - - -0.710502 + - 0.090405 + - -0.106327 + - - 1.141161 + - 0.298846 + - -0.788646 + - - 1.048176 + - -0.829661 + - 0.385549 + - - -1.048184 + - -0.829244 + - -0.386391 + - - -1.141147 + - 0.298056 + - 0.788966 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.13205156660905 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.710512 + - 0.090282 + - 0.106432 + - - -0.710502 + - 0.090405 + - -0.106327 + - - 1.141161 + - 0.298846 + - -0.788646 + - - 1.048176 + - -0.829661 + - 0.385549 + - - -1.048184 + - -0.829244 + - -0.386391 + - - -1.141147 + - 0.298056 + - 0.788966 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.84737650963675 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.710284 + - 0.079762 + - 0.102961 + - - -0.710274 + - 0.079882 + - -0.102867 + - - 1.144231 + - 0.315302 + - -0.781986 + - - 1.057429 + - -0.835598 + - 0.381654 + - - -1.057436 + - -0.835184 + - -0.382501 + - - -1.144217 + - 0.314519 + - 0.782322 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.07245621308014 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7067333555 + - 0.0735493595 + - 0.0987922174 + - - -0.7067360575 + - 0.0736841669 + - -0.0987064607 + - - 1.1415703646 + - 0.3211257743 + - -0.7789561697 + - - 1.0540737476 + - -0.8361955838 + - 0.3798339098 + - - -1.054121711 + - -0.8357194911 + - -0.3808534905 + - - -1.1415034871 + - 0.3201546158 + - 0.7793754539 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.861280888806007 + value: 20.424044278152245 class: ThermoData xyz_dict: coords: @@ -51,6 +623,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.03784680278602 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.703659 + - 0.071235 + - 0.095465 + - - -0.70365 + - 0.071347 + - -0.09538 + - - 1.140566 + - 0.320772 + - -0.779514 + - - 1.056648 + - -0.83254 + - 0.385817 + - - -1.056655 + - -0.832122 + - -0.386662 + - - -1.140551 + - 0.319992 + - 0.779856 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index 13558122c1..706604bc1e 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -11,13 +11,845 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.28384507950183 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1863163269 + - 0.2657922298 + - 0.0006742138 + - - 0.8585163558 + - 0.6944452672 + - -0.0014049962 + - - -0.1733046361 + - -0.1851669176 + - -0.0003628965 + - - 0.1695777586 + - -1.480636089 + - -0.0001403866 + - - -1.74875481 + - 0.3619944035 + - 0.000292062 + - - 2.6643784139 + - 0.5986272464 + - 0.8287961766 + - - 2.6669983125 + - 0.5994053221 + - -0.8255822899 + - - 0.6138798698 + - 1.6717261975 + - 0.0004531278 + - - -0.5663780322 + - -2.1613070886 + - 0.0003037572 + - - 1.1401531239 + - -1.7465704828 + - -0.0003682026 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.303750039024415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1863163269 + - 0.2657922298 + - 0.0006742138 + - - 0.8585163558 + - 0.6944452672 + - -0.0014049962 + - - -0.1733046361 + - -0.1851669176 + - -0.0003628965 + - - 0.1695777586 + - -1.480636089 + - -0.0001403866 + - - -1.74875481 + - 0.3619944035 + - 0.000292062 + - - 2.6643784139 + - 0.5986272464 + - 0.8287961766 + - - 2.6669983125 + - 0.5994053221 + - -0.8255822899 + - - 0.6138798698 + - 1.6717261975 + - 0.0004531278 + - - -0.5663780322 + - -2.1613070886 + - 0.0003037572 + - - 1.1401531239 + - -1.7465704828 + - -0.0003682026 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.05552585205876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1863163269 + - 0.2657922298 + - 0.0006742138 + - - 0.8585163558 + - 0.6944452672 + - -0.0014049962 + - - -0.1733046361 + - -0.1851669176 + - -0.0003628965 + - - 0.1695777586 + - -1.480636089 + - -0.0001403866 + - - -1.74875481 + - 0.3619944035 + - 0.000292062 + - - 2.6643784139 + - 0.5986272464 + - 0.8287961766 + - - 2.6669983125 + - 0.5994053221 + - -0.8255822899 + - - 0.6138798698 + - 1.6717261975 + - 0.0004531278 + - - -0.5663780322 + - -2.1613070886 + - 0.0003037572 + - - 1.1401531239 + - -1.7465704828 + - -0.0003682026 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.33405680435327 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1863163269 + - 0.2657922298 + - 0.0006742138 + - - 0.8585163558 + - 0.6944452672 + - -0.0014049962 + - - -0.1733046361 + - -0.1851669176 + - -0.0003628965 + - - 0.1695777586 + - -1.480636089 + - -0.0001403866 + - - -1.74875481 + - 0.3619944035 + - 0.000292062 + - - 2.6643784139 + - 0.5986272464 + - 0.8287961766 + - - 2.6669983125 + - 0.5994053221 + - -0.8255822899 + - - 0.6138798698 + - 1.6717261975 + - 0.0004531278 + - - -0.5663780322 + - -2.1613070886 + - 0.0003037572 + - - 1.1401531239 + - -1.7465704828 + - -0.0003682026 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.653286509703875 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.176486 + - 0.26778 + - 0.000835 + - - 0.862074 + - 0.696144 + - 0.000355 + - - -0.180926 + - -0.184343 + - -0.000109 + - - 0.169448 + - -1.481041 + - -8.8e-05 + - - -1.756363 + - 0.366984 + - -0.000651 + - - 2.670963 + - 0.587742 + - 0.831789 + - - 2.671618 + - 0.587896 + - -0.829668 + - - 0.609203 + - 1.679169 + - 0.00036 + - - -0.563179 + - -2.173897 + - -0.000424 + - - 1.152059 + - -1.728124 + - 0.000261 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.57758302748294 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.182004 + - 0.269659 + - 0.00084 + - - 0.858895 + - 0.693724 + - 0.000379 + - - -0.174031 + - -0.184916 + - -0.000103 + - - 0.170465 + - -1.478501 + - -8.8e-05 + - - -1.748349 + - 0.362451 + - -0.000661 + - - 2.663418 + - 0.592889 + - 0.829208 + - - 2.664044 + - 0.593038 + - -0.827106 + - - 0.614575 + - 1.670336 + - 0.000367 + - - -0.5615 + - -2.161649 + - -0.000436 + - - 1.14186 + - -1.73872 + - 0.000261 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.381655546546845 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.188309 + - 0.26946 + - 0.000701 + - - 0.85814 + - 0.696183 + - -0.001244 + - - -0.178723 + - -0.185163 + - -0.000351 + - - 0.167854 + - -1.482893 + - -0.000137 + - - -1.755391 + - 0.364479 + - 0.000209 + - - 2.670433 + - 0.596189 + - 0.830346 + - - 2.672839 + - 0.59689 + - -0.82723 + - - 0.611678 + - 1.674316 + - 0.000441 + - - -0.564565 + - -2.167409 + - 0.00022 + - - 1.140806 + - -1.743743 + - -0.000296 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.473158548776734 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.184994 + - 0.267937 + - 0.000844 + - - 0.836874 + - 0.713001 + - 0.000356 + - - -0.17441 + - -0.180607 + - -0.000108 + - - 0.18044 + - -1.460003 + - -7.3e-05 + - - -1.775886 + - 0.350449 + - -0.000688 + - - 2.662182 + - 0.551015 + - 0.838256 + - - 2.662832 + - 0.551149 + - -0.836153 + - - 0.611442 + - 1.685294 + - 0.000346 + - - -0.527141 + - -2.160105 + - -0.000404 + - - 1.150056 + - -1.69982 + - 0.000284 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.879500169350187 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.189854 + - 0.262399 + - 0.00084 + - - 0.858604 + - 0.698462 + - 0.000364 + - - -0.179897 + - -0.18567 + - -0.000107 + - - 0.168009 + - -1.484152 + - -8.9e-05 + - - -1.766274 + - 0.36783 + - -0.000659 + - - 2.672684 + - 0.595614 + - 0.829816 + - - 2.673326 + - 0.595766 + - -0.8277 + - - 0.61273 + - 1.678723 + - 0.000365 + - - -0.562718 + - -2.172942 + - -0.000428 + - - 1.145064 + - -1.737721 + - 0.000259 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.020525703086268 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.192272 + - 0.260706 + - -0.000873 + - - 0.860993 + - 0.692964 + - -0.01585 + - - -0.178617 + - -0.18717 + - -0.001788 + - - 0.164606 + - -1.486304 + - 0.001883 + - - -1.75974 + - 0.369007 + - 0.007448 + - - 2.664184 + - 0.604193 + - 0.831406 + - - 2.682296 + - 0.610945 + - -0.81943 + - - 0.616079 + - 1.672704 + - 0.000866 + - - -0.568717 + - -2.171041 + - 0.004914 + - - 1.138025 + - -1.747693 + - -0.005916 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.83207197974268 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.19227 + - 0.260702 + - -0.000888 + - - 0.860992 + - 0.692968 + - -0.016043 + - - -0.178617 + - -0.187168 + - -0.001817 + - - 0.164608 + - -1.486302 + - 0.001872 + - - -1.75974 + - 0.369004 + - 0.00755 + - - 2.664078 + - 0.604159 + - 0.831464 + - - 2.682399 + - 0.610972 + - -0.819368 + - - 0.616081 + - 1.672705 + - 0.000877 + - - -0.568715 + - -2.171042 + - 0.004997 + - - 1.138026 + - -1.747689 + - -0.005983 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.968122977131774 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.189858 + - 0.262403 + - 0.000822 + - - 0.858606 + - 0.69846 + - 0.000299 + - - -0.179889 + - -0.185669 + - -9.0e-05 + - - 0.16801 + - -1.484153 + - 5.3e-05 + - - -1.766274 + - 0.367822 + - -0.000649 + - - 2.672651 + - 0.595577 + - 0.829836 + - - 2.673362 + - 0.595814 + - -0.82768 + - - 0.612716 + - 1.678719 + - 0.000345 + - - -0.562721 + - -2.172938 + - -0.000464 + - - 1.145064 + - -1.737724 + - 0.00019 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.647871351612213 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1851277581 + - 0.2662797293 + - 0.0007398364 + - - 0.8579461127 + - 0.6951872976 + - -0.0015356292 + - - -0.1745462484 + - -0.1849746083 + - -0.0003947743 + - - 0.1719543611 + - -1.4797429656 + - -0.0001472763 + - - -1.7487441325 + - 0.3607936952 + - 0.0003191611 + - - 2.6635543099 + - 0.5973825038 + - 0.8291129703 + - - 2.6664039088 + - 0.5982118841 + - -0.8256115331 + - - 0.6116803795 + - 1.671876167 + - 0.0004810837 + - - -0.563176572 + - -2.1608714139 + - 0.0003116819 + - - 1.1435239614 + - -1.7415190432 + - -0.0004306516 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.60645766565475 + value: 24.44928829992468 class: ThermoData xyz_dict: coords: @@ -75,6 +907,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.870838915866887 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.182004 + - 0.269659 + - 0.00084 + - - 0.858895 + - 0.693724 + - 0.000379 + - - -0.174031 + - -0.184916 + - -0.000103 + - - 0.170465 + - -1.478501 + - -8.8e-05 + - - -1.748349 + - 0.362451 + - -0.000661 + - - 2.663418 + - 0.592889 + - 0.829208 + - - 2.664044 + - 0.593038 + - -0.827106 + - - 0.614575 + - 1.670336 + - 0.000367 + - - -0.5615 + - -2.161649 + - -0.000436 + - - 1.14186 + - -1.73872 + - 0.000261 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index 8537e44e6c..946b845e0c 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -7,13 +7,520 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.75315417564108 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5923984926 + - -0.024380524 + - 0.0688270747 + - - -0.735124387 + - 0.1512798258 + - -0.0221232974 + - - 1.0153268165 + - -0.9035355915 + - -0.194845481 + - - 1.1324290387 + - 0.7954297054 + - -0.1548115621 + - - -1.1486745946 + - -0.7801892265 + - 0.0227306018 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.563694850146504 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5923984926 + - -0.024380524 + - 0.0688270747 + - - -0.735124387 + - 0.1512798258 + - -0.0221232974 + - - 1.0153268165 + - -0.9035355915 + - -0.194845481 + - - 1.1324290387 + - 0.7954297054 + - -0.1548115621 + - - -1.1486745946 + - -0.7801892265 + - 0.0227306018 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.45215980269318 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5923984926 + - -0.024380524 + - 0.0688270747 + - - -0.735124387 + - 0.1512798258 + - -0.0221232974 + - - 1.0153268165 + - -0.9035355915 + - -0.194845481 + - - 1.1324290387 + - 0.7954297054 + - -0.1548115621 + - - -1.1486745946 + - -0.7801892265 + - 0.0227306018 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.609404696399395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5923984926 + - -0.024380524 + - 0.0688270747 + - - -0.735124387 + - 0.1512798258 + - -0.0221232974 + - - 1.0153268165 + - -0.9035355915 + - -0.194845481 + - - 1.1324290387 + - 0.7954297054 + - -0.1548115621 + - - -1.1486745946 + - -0.7801892265 + - 0.0227306018 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.610131912564945 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.585326 + - -0.025244 + - 0.072366 + - - -0.736858 + - 0.155575 + - -0.029548 + - - 1.021081 + - -0.904984 + - -0.199711 + - - 1.136661 + - 0.796245 + - -0.152539 + - - -1.149854 + - -0.782987 + - 0.029208 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.618724034366664 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.591647 + - -0.025644 + - 0.069745 + - - -0.734177 + - 0.151488 + - -0.025488 + - - 1.017047 + - -0.902339 + - -0.196449 + - - 1.130755 + - 0.79411 + - -0.153448 + - - -1.148917 + - -0.77901 + - 0.025418 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.773380891846095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.59364 + - -0.025989 + - 0.074469 + - - -0.738319 + - 0.152842 + - -0.026625 + - - 1.021576 + - -0.902659 + - -0.198608 + - - 1.1329 + - 0.794636 + - -0.155269 + - - -1.153442 + - -0.780226 + - 0.025811 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.85262584421607 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.621745 + - -0.02877 + - 0.070436 + - - -0.764772 + - 0.152539 + - -0.039085 + - - 1.033232 + - -0.898372 + - -0.202441 + - - 1.139124 + - 0.794923 + - -0.146921 + - - -1.172973 + - -0.781715 + - 0.037789 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.28671553013425 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.593714 + - -0.027538 + - 0.083011 + - - -0.742441 + - 0.156398 + - -0.033153 + - - 1.023751 + - -0.901708 + - -0.20366 + - - 1.132891 + - 0.79249 + - -0.155946 + - - -1.15156 + - -0.781038 + - 0.029525 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.3046207692042 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.595432 + - -0.027085 + - 0.098831 + - - -0.739664 + - 0.156801 + - -0.0325 + - - 1.018469 + - -0.898152 + - -0.207004 + - - 1.130801 + - 0.789245 + - -0.164317 + - - -1.148682 + - -0.782204 + - 0.024768 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.41642540141422 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.595432 + - -0.027085 + - 0.098831 + - - -0.739664 + - 0.156801 + - -0.0325 + - - 1.018469 + - -0.898152 + - -0.207004 + - - 1.130801 + - 0.789245 + - -0.164317 + - - -1.148682 + - -0.782204 + - 0.024768 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.02000126014411 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.59372 + - -0.027541 + - 0.083013 + - - -0.742431 + - 0.156392 + - -0.03315 + - - 1.023743 + - -0.901709 + - -0.203671 + - - 1.132895 + - 0.792492 + - -0.155919 + - - -1.151572 + - -0.781029 + - 0.029504 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.47641612302 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5929957701 + - -0.0245637882 + - 0.0708880573 + - - -0.7358971937 + - 0.1511390715 + - -0.0233330639 + - - 1.0166190046 + - -0.9003303473 + - -0.2031258623 + - - 1.1292345179 + - 0.7966497374 + - -0.1567592301 + - - -1.145543557 + - -0.7823463731 + - 0.0270001389 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.600248239734036 + value: 49.60173825085737 class: ThermoData xyz_dict: coords: @@ -46,6 +553,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.210957828157824 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.591647 + - -0.025644 + - 0.069745 + - - -0.734177 + - 0.151488 + - -0.025488 + - - 1.017047 + - -0.902339 + - -0.196449 + - - 1.130755 + - 0.79411 + - -0.153448 + - - -1.148917 + - -0.77901 + - 0.025418 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index 42465e3094..dcfd403920 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -5,13 +5,455 @@ adjacency_list: | 3 N u0 p2 c-1 {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.41671292666773 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.117101151 + - -0.1397533404 + - 0.0 + - - -0.1113990397 + - 0.0172400302 + - -0.0 + - - -1.2298787004 + - 0.012222854 + - -0.0 + - - 1.5692361236 + - 0.7720331939 + - -0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.12994183935669 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.117101151 + - -0.1397533404 + - 0.0 + - - -0.1113990397 + - 0.0172400302 + - -0.0 + - - -1.2298787004 + - 0.012222854 + - -0.0 + - - 1.5692361236 + - 0.7720331939 + - -0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.40571681631828 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.117101151 + - -0.1397533404 + - 0.0 + - - -0.1113990397 + - 0.0172400302 + - -0.0 + - - -1.2298787004 + - 0.012222854 + - -0.0 + - - 1.5692361236 + - 0.7720331939 + - -0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.11840092903145 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.117101151 + - -0.1397533404 + - 0.0 + - - -0.1113990397 + - 0.0172400302 + - -0.0 + - - -1.2298787004 + - 0.012222854 + - -0.0 + - - 1.5692361236 + - 0.7720331939 + - -0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.4145167589511 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.110448 + - -0.134725 + - 0.0 + - - -0.110016 + - 0.018618 + - 0.0 + - - -1.238586 + - 0.006424 + - 0.0 + - - 1.583213 + - 0.771425 + - 0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.60431783428898 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.110995 + - -0.134901 + - 0.0 + - - -0.110509 + - 0.017764 + - 0.0 + - - -1.229502 + - 0.009478 + - 0.0 + - - 1.574076 + - 0.769402 + - 0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.1216549515402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.111428 + - -0.132347 + - 0.0 + - - -0.11331 + - 0.021522 + - 0.0 + - - -1.238664 + - 0.003704 + - 0.0 + - - 1.585606 + - 0.768863 + - 0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.99222358595529 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.134864 + - -0.143455 + - -0.0 + - - -0.13163 + - 0.027263 + - 0.0 + - - -1.23907 + - 0.004628 + - -0.0 + - - 1.580895 + - 0.773307 + - -0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.0827120882685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.115035 + - -0.13467 + - 0.0 + - - -0.112514 + - 0.024394 + - 0.0 + - - -1.243381 + - 0.002466 + - 0.0 + - - 1.585919 + - 0.769552 + - 0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.78451538928421 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.115668 + - -0.135088 + - -0.0 + - - -0.112091 + - 0.022083 + - 0.0 + - - -1.244151 + - 0.004033 + - -0.0 + - - 1.585633 + - 0.770715 + - -0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.82346455150804 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.115668 + - -0.135088 + - -0.0 + - - -0.112091 + - 0.022083 + - 0.0 + - - -1.244151 + - 0.004033 + - -0.0 + - - 1.585633 + - 0.770715 + - -0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.128792235011 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.115039 + - -0.134664 + - -0.0 + - - -0.112511 + - 0.024388 + - 0.0 + - - -1.243378 + - 0.002454 + - -0.0 + - - 1.58591 + - 0.769565 + - -0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.9002771389346 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1169561996 + - -0.1397816443 + - 0.0 + - - -0.1110946732 + - 0.0172353444 + - -0.0 + - - -1.2298736005 + - 0.0121939733 + - -0.0 + - - 1.5680845185 + - 0.7724662863 + - -0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 65.86529685688048 + value: 68.91573190350975 class: ThermoData xyz_dict: coords: @@ -39,6 +481,40 @@ calculated_data: - N - N - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.91351861772293 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.110995 + - -0.134901 + - 0.0 + - - -0.110509 + - 0.017764 + - 0.0 + - - -1.229502 + - 0.009478 + - 0.0 + - - 1.574076 + - 0.769402 + - 0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen bromide.yml b/input/reference_sets/main/Hydrogen bromide.yml index 68524314f3..715451185e 100644 --- a/input/reference_sets/main/Hydrogen bromide.yml +++ b/input/reference_sets/main/Hydrogen bromide.yml @@ -3,13 +3,205 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.179500297751959 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.040615 + - - 0.0 + - 0.0 + - -1.380183 + isotopes: + - 79 + - 1 + symbols: + - Br + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.198980071501541 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.03962 + - - 0.0 + - 0.0 + - -1.379188 + isotopes: + - 79 + - 1 + symbols: + - Br + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.958695676072463 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.042663 + - - 0.0 + - 0.0 + - -1.382231 + isotopes: + - 79 + - 1 + symbols: + - Br + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.217644847044097 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.038567 + - - 0.0 + - 0.0 + - -1.378135 + isotopes: + - 79 + - 1 + symbols: + - Br + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.0507410803052 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.042317 + - - 0.0 + - 0.0 + - -1.381885 + isotopes: + - 79 + - 1 + symbols: + - Br + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.8143796051671055 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.041621 + - - 0.0 + - 0.0 + - -1.38119 + isotopes: + - 79 + - 1 + symbols: + - Br + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.54191008231892 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.041621 + - - 0.0 + - 0.0 + - -1.38119 + isotopes: + - 79 + - 1 + symbols: + - Br + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.155530996184236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0393982617 + - - 0.0 + - 0.0 + - -1.378939158 + isotopes: + - 79 + - 1 + symbols: + - Br + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.313666238350615 + value: -9.009589784545758 class: ThermoData xyz_dict: coords: @@ -27,6 +219,30 @@ calculated_data: symbols: - Br - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.01175612303948 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.03962 + - - 0.0 + - 0.0 + - -1.379188 + isotopes: + - 79 + - 1 + symbols: + - Br + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 @@ -62,7 +278,7 @@ reference_data: uncertainty: 0.2 uncertainty_type: +|- units: kJ/mol - value: 362.4 + value: 362.40000000000026 class: ReferenceDataEntry xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index a973de6343..b92461b4bb 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -3,13 +3,181 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.374413617620437 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0710595236 + - - 0.0 + - 0.0 + - -1.2080119006 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.516044036693437 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0710595236 + - - 0.0 + - 0.0 + - -1.2080119006 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.170675968263204 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0710595236 + - - 0.0 + - 0.0 + - -1.2080119006 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.402752022185766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0710595236 + - - 0.0 + - 0.0 + - -1.2080119006 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.987511612552684 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.073969 + - - 0.0 + - 0.0 + - -1.210922 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.164971046045597 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.072934 + - - 0.0 + - 0.0 + - -1.209887 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.90730687360374 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.071029585 + - - 0.0 + - 0.0 + - -1.2075029451 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.771692087305013 + value: -21.968337106573486 class: ThermoData xyz_dict: coords: @@ -27,6 +195,30 @@ calculated_data: symbols: - Cl - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.227740031607457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.070661 + - - 0.0 + - 0.0 + - -1.207613 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index d16c328780..6d715cb4f9 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -4,13 +4,361 @@ adjacency_list: | 2 C u0 p0 c0 {1,T} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.322363914834124 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 2.4769e-06 + - -0.4959063589 + - - -0.0 + - -1.0244e-06 + - 0.6483122641 + - - -0.0 + - -7.6906e-06 + - -1.5627476955 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.327945922151315 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 2.4769e-06 + - -0.4959063589 + - - -0.0 + - -1.0244e-06 + - 0.6483122641 + - - -0.0 + - -7.6906e-06 + - -1.5627476955 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.50141250818372 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 2.4769e-06 + - -0.4959063589 + - - -0.0 + - -1.0244e-06 + - 0.6483122641 + - - -0.0 + - -7.6906e-06 + - -1.5627476955 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.511487121005384 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 2.4769e-06 + - -0.4959063589 + - - -0.0 + - -1.0244e-06 + - 0.6483122641 + - - -0.0 + - -7.6906e-06 + - -1.5627476955 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.33178888708568 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -2.0e-06 + - -0.494699 + - - 0.0 + - 1.0e-06 + - 0.657647 + - - 0.0 + - -5.0e-06 + - -1.573289 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.54868970811805 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.495425 + - - 0.0 + - 0.0 + - 0.648128 + - - 0.0 + - 0.0 + - -1.563045 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.72950529514153 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.496585 + - - 0.0 + - 0.0 + - 0.649577 + - - 0.0 + - 0.0 + - -1.563334 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.585874535043715 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -2.0e-06 + - -0.499077 + - - -0.0 + - 1.0e-06 + - 0.638056 + - - 0.0 + - -5.0e-06 + - -1.549321 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.66545703838449 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.497561 + - - 0.0 + - 0.0 + - 0.651044 + - - 0.0 + - 0.0 + - -1.563825 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.846105482570845 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -2.0e-06 + - -0.498499 + - - 0.0 + - 1.0e-06 + - 0.653243 + - - -0.0 + - -5.0e-06 + - -1.565087 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.763650295432377 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -2.0e-06 + - -0.498499 + - - 0.0 + - 1.0e-06 + - 0.653243 + - - -0.0 + - -5.0e-06 + - -1.565087 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.60387191152604 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4767e-06 + - 0.0 + - -0.4959387588 + - - -1.0242e-06 + - 0.0 + - 0.6483358296 + - - -7.6905e-06 + - 0.0 + - -1.5627182545 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.901458867966817 + value: 32.74592255037103 class: ThermoData xyz_dict: coords: @@ -33,6 +381,35 @@ calculated_data: - C - N - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.64925240013115 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.495425 + - - 0.0 + - 0.0 + - 0.648128 + - - 0.0 + - 0.0 + - -1.563045 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index f9cbf023d3..3dfce1987a 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -3,13 +3,325 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.41359923093336 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0923622076 + - - 0.0 + - 0.0 + - -0.8312598688 + isotopes: + - 19 + - 1 + symbols: + - F + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.71078406621994 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0923622076 + - - 0.0 + - 0.0 + - -0.8312598688 + isotopes: + - 19 + - 1 + symbols: + - F + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.69188535504162 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0923622076 + - - 0.0 + - 0.0 + - -0.8312598688 + isotopes: + - 19 + - 1 + symbols: + - F + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.30066363177342 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0923622076 + - - 0.0 + - 0.0 + - -0.8312598688 + isotopes: + - 19 + - 1 + symbols: + - F + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.82313386608542 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.09004 + - - 0.0 + - 0.0 + - -0.828937 + isotopes: + - 19 + - 1 + symbols: + - F + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.83125864685742 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.089559 + - - 0.0 + - 0.0 + - -0.828457 + isotopes: + - 19 + - 1 + symbols: + - F + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.95905883507794 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.092809 + - - 0.0 + - 0.0 + - -0.831707 + isotopes: + - 19 + - 1 + symbols: + - F + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.41610613999188 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.099275 + - - 0.0 + - 0.0 + - -0.838173 + isotopes: + - 19 + - 1 + symbols: + - F + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -64.77100213845915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.090591 + - - 0.0 + - 0.0 + - -0.829489 + isotopes: + - 19 + - 1 + symbols: + - F + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.520793325956554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.09028 + - - 0.0 + - 0.0 + - -0.829178 + isotopes: + - 19 + - 1 + symbols: + - F + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.05534155621209 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.09028 + - - 0.0 + - 0.0 + - -0.829178 + isotopes: + - 19 + - 1 + symbols: + - F + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -64.78607095716202 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.090591 + - - 0.0 + - 0.0 + - -0.829489 + isotopes: + - 19 + - 1 + symbols: + - F + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.34416517638384 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0922701349 + - - 0.0 + - 0.0 + - -0.8304312138 + isotopes: + - 19 + - 1 + symbols: + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -62.64755278431637 + value: -64.4222707389069 class: ThermoData xyz_dict: coords: @@ -27,6 +339,30 @@ calculated_data: symbols: - F - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -64.08427588092489 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.089559 + - - 0.0 + - 0.0 + - -0.828457 + isotopes: + - 19 + - 1 + symbols: + - F + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index e98032f56e..3fe33dbe78 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -4,13 +4,274 @@ adjacency_list: | 2 C u0 p1 c-1 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.121165345245025 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -8.41134e-05 + - 0.7357997181 + - - 0.0 + - 0.0001561952 + - -0.4272179527 + - - -0.0 + - -0.0005886861 + - -1.4242726397 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.28450687294143 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -8.41134e-05 + - 0.7357997181 + - - 0.0 + - 0.0001561952 + - -0.4272179527 + - - -0.0 + - -0.0005886861 + - -1.4242726397 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.173660451295376 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -8.41134e-05 + - 0.7357997181 + - - 0.0 + - 0.0001561952 + - -0.4272179527 + - - -0.0 + - -0.0005886861 + - -1.4242726397 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.33590456553876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -8.41134e-05 + - 0.7357997181 + - - 0.0 + - 0.0001561952 + - -0.4272179527 + - - -0.0 + - -0.0005886861 + - -1.4242726397 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.644603561503196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 5.0e-06 + - 0.743445 + - - 0.0 + - -0.000197 + - -0.427957 + - - 0.0 + - -0.000323 + - -1.431179 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.62598385938732 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.735077 + - - 0.0 + - 0.0 + - -0.427434 + - - 0.0 + - 0.0 + - -1.423334 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.602692715699924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.73662 + - - 0.0 + - 0.0 + - -0.427428 + - - 0.0 + - 0.0 + - -1.424883 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.9296465627939 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.739976 + - - 0.0 + - 0.0 + - -0.428406 + - - 0.0 + - 0.0 + - -1.427261 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.09502912752719 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -8.40393e-05 + - 0.7357131265 + - - 0.0 + - 0.0001560772 + - -0.4271938766 + - - -0.0 + - -0.0005883047 + - -1.4239216225 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.298753547911765 + value: 44.14094816039704 class: ThermoData xyz_dict: coords: @@ -33,6 +294,35 @@ calculated_data: - C - N - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.82444023143831 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.735077 + - - 0.0 + - 0.0 + - -0.427434 + - - 0.0 + - 0.0 + - -1.423334 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index 7beb8d0855..fd51093cc0 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -5,13 +5,455 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.56395588853557 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7075051338 + - -0.1127480467 + - -0.0597311666 + - - 0.7075051338 + - 0.1127480467 + - -0.0597311666 + - - -1.0147027503 + - 0.6289117891 + - 0.477849273 + - - 1.0147027503 + - -0.6289117891 + - 0.477849273 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.679848260761354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7075051338 + - -0.1127480467 + - -0.0597311666 + - - 0.7075051338 + - 0.1127480467 + - -0.0597311666 + - - -1.0147027503 + - 0.6289117891 + - 0.477849273 + - - 1.0147027503 + - -0.6289117891 + - 0.477849273 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.218241959166146 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7075051338 + - -0.1127480467 + - -0.0597311666 + - - 0.7075051338 + - 0.1127480467 + - -0.0597311666 + - - -1.0147027503 + - 0.6289117891 + - 0.477849273 + - - 1.0147027503 + - -0.6289117891 + - 0.477849273 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.84275353438917 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7075051338 + - -0.1127480467 + - -0.0597311666 + - - 0.7075051338 + - 0.1127480467 + - -0.0597311666 + - - -1.0147027503 + - 0.6289117891 + - 0.477849273 + - - 1.0147027503 + - -0.6289117891 + - 0.477849273 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.00800410763419 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.697813 + - -0.123305 + - -0.035509 + - - 0.697813 + - 0.123305 + - -0.035509 + - - -1.023869 + - 0.643024 + - 0.453627 + - - 1.023869 + - -0.643024 + - 0.453627 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.174326251922253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.702619 + - -0.117247 + - -0.047044 + - - 0.702619 + - 0.117247 + - -0.047044 + - - -1.017667 + - 0.634429 + - 0.465162 + - - 1.017667 + - -0.634429 + - 0.465162 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.565168028616377 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.714733 + - -0.122906 + - -0.043397 + - - 0.714733 + - 0.122906 + - -0.043397 + - - -1.025888 + - 0.642085 + - 0.461515 + - - 1.025888 + - -0.642085 + - 0.461515 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.7258485579681 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.715985 + - -0.172733 + - 0.209059 + - - 0.715985 + - 0.172733 + - 0.209059 + - - -1.095383 + - 0.720351 + - 0.209059 + - - 1.095383 + - -0.720351 + - 0.209059 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.479776838315185 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.714974 + - -0.130675 + - -0.027911 + - - 0.714974 + - 0.130675 + - -0.027911 + - - -1.029742 + - 0.649923 + - 0.44603 + - - 1.029742 + - -0.649923 + - 0.44603 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.038108791358482 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.713176 + - -0.118256 + - -0.055688 + - - 0.713176 + - 0.118256 + - -0.055688 + - - -1.015497 + - 0.632615 + - 0.473807 + - - 1.015497 + - -0.632615 + - 0.473807 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.774354898258892 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.713176 + - -0.118256 + - -0.055688 + - - 0.713176 + - 0.118256 + - -0.055688 + - - -1.015497 + - 0.632615 + - 0.473807 + - - 1.015497 + - -0.632615 + - 0.473807 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.408340607179138 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.714966 + - -0.13072 + - -0.02791 + - - 0.714966 + - 0.13072 + - -0.02791 + - - -1.029782 + - 0.649862 + - 0.446028 + - - 1.029782 + - -0.649862 + - 0.446028 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.637568973283155 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7077309495 + - -0.1148699028 + - -0.0574214117 + - - 0.7077309495 + - 0.1148699028 + - -0.0574214117 + - - -1.0144832773 + - 0.6410907061 + - 0.4593712887 + - - 1.0144832773 + - -0.6410907061 + - 0.4593712887 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.916423137273892 + value: -30.629034380010488 class: ThermoData xyz_dict: coords: @@ -39,6 +481,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.322960631354416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.702619 + - -0.117247 + - -0.047044 + - - 0.702619 + - 0.117247 + - -0.047044 + - - -1.017667 + - 0.634429 + - 0.465162 + - - 1.017667 + - -0.634429 + - 0.465162 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index ff69808957..ee8eeebdc9 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -4,13 +4,361 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.455473164800461 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1030486621 + - - -0.9654222015 + - -0.0 + - -0.8243890478 + - - 0.9654222015 + - 0.0 + - -0.8243890478 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.769862824527919 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1030486621 + - - -0.9654222015 + - -0.0 + - -0.8243890478 + - - 0.9654222015 + - 0.0 + - -0.8243890478 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.837592830693223 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1030486621 + - - -0.9654222015 + - -0.0 + - -0.8243890478 + - - 0.9654222015 + - 0.0 + - -0.8243890478 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.565074626919585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1030486621 + - - -0.9654222015 + - -0.0 + - -0.8243890478 + - - 0.9654222015 + - 0.0 + - -0.8243890478 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.5857016527973204 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.10535 + - - -0.974509 + - 0.0 + - -0.82554 + - - 0.974509 + - 0.0 + - -0.82554 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.592530011733822 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.100466 + - - -0.968987 + - 0.0 + - -0.823098 + - - 0.968987 + - 0.0 + - -0.823098 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.51547322315267 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.103442 + - - -0.970202 + - 0.0 + - -0.824586 + - - 0.970202 + - 0.0 + - -0.824586 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.255484245784967 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.086653 + - - -0.972167 + - 0.0 + - -0.816191 + - - 0.972167 + - 0.0 + - -0.816191 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.374549727780066 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.103787 + - - -0.971123 + - 0.0 + - -0.824758 + - - 0.971123 + - -0.0 + - -0.824758 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.31768773145575 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.10542 + - - -0.971148 + - 0.0 + - -0.825575 + - - 0.971148 + - 0.0 + - -0.825575 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.628614202852775 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.10542 + - - -0.971148 + - 0.0 + - -0.825575 + - - 0.971148 + - 0.0 + - -0.825575 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.0846445709290515 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1030042605 + - - -0.965507472 + - 0.0 + - -0.824033801 + - - 0.965507472 + - -0.0 + - -0.824033801 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.231907397653075 + value: -5.699498359620169 class: ThermoData xyz_dict: coords: @@ -33,6 +381,35 @@ calculated_data: - S - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.622490792799388 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.100466 + - - -0.968987 + - 0.0 + - -0.823098 + - - 0.968987 + - 0.0 + - -0.823098 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 9fff4b378d..48ac65247d 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -3,13 +3,325 @@ adjacency_list: | 1 O u0 p3 c-1 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.8906335476402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1072197758 + - - 0.0 + - 0.0 + - -0.8577582061 + isotopes: + - 16 + - 1 + symbols: + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.829272937774327 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1072197758 + - - 0.0 + - 0.0 + - -0.8577582061 + isotopes: + - 16 + - 1 + symbols: + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.974547894102106 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1072197758 + - - 0.0 + - 0.0 + - -0.8577582061 + isotopes: + - 16 + - 1 + symbols: + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.38476717164048 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1072197758 + - - 0.0 + - 0.0 + - -0.8577582061 + isotopes: + - 16 + - 1 + symbols: + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.264561088777208 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.113874 + - - 0.0 + - 0.0 + - -0.864413 + isotopes: + - 16 + - 1 + symbols: + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.025619237499349 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.106989 + - - 0.0 + - 0.0 + - -0.857528 + isotopes: + - 16 + - 1 + symbols: + - O + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.5767938581017 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.113096 + - - 0.0 + - 0.0 + - -0.863634 + isotopes: + - 16 + - 1 + symbols: + - O + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.184457148981004 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.139189 + - - 0.0 + - 0.0 + - -0.889727 + isotopes: + - 16 + - 1 + symbols: + - O + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.8227050573755 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.113803 + - - 0.0 + - 0.0 + - -0.864342 + isotopes: + - 16 + - 1 + symbols: + - O + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.79180239410672 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.113478 + - - 0.0 + - 0.0 + - -0.864017 + isotopes: + - 16 + - 1 + symbols: + - O + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.906222936660726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.113478 + - - 0.0 + - 0.0 + - -0.864017 + isotopes: + - 16 + - 1 + symbols: + - O + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.32431336562956 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.113804 + - - 0.0 + - 0.0 + - -0.864342 + isotopes: + - 16 + - 1 + symbols: + - O + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.844388546033171 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1076466259 + - - 0.0 + - 0.0 + - -0.8611730068 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.439509092439557 + value: -30.301489061143858 class: ThermoData xyz_dict: coords: @@ -27,6 +339,30 @@ calculated_data: symbols: - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.858528181811572 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.106989 + - - 0.0 + - 0.0 + - -0.857528 + isotopes: + - 16 + - 1 + symbols: + - O + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index 3d73dbd968..2c3f1a682b 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -6,13 +6,455 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.717958390780076 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1149895385 + - -0.0179666658 + - -0.0 + - - -0.1348758805 + - 0.4214282757 + - 0.0 + - - -1.1522067905 + - -0.1738060997 + - 0.0 + - - 1.1069932986 + - -0.9943875306 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.617268120327 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1149895385 + - -0.0179666658 + - -0.0 + - - -0.1348758805 + - 0.4214282757 + - 0.0 + - - -1.1522067905 + - -0.1738060997 + - 0.0 + - - 1.1069932986 + - -0.9943875306 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.884791874066906 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1149895385 + - -0.0179666658 + - -0.0 + - - -0.1348758805 + - 0.4214282757 + - 0.0 + - - -1.1522067905 + - -0.1738060997 + - 0.0 + - - 1.1069932986 + - -0.9943875306 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.878207784981356 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1149895385 + - -0.0179666658 + - -0.0 + - - -0.1348758805 + - 0.4214282757 + - 0.0 + - - -1.1522067905 + - -0.1738060997 + - 0.0 + - - 1.1069932986 + - -0.9943875306 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.128759547206606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.10914 + - -0.018353 + - 0.0 + - - -0.130287 + - 0.421648 + - 0.0 + - - -1.151243 + - -0.174626 + - 0.0 + - - 1.107289 + - -0.993402 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.27984639454115 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.110267 + - -0.020227 + - 0.0 + - - -0.133055 + - 0.419283 + - 0.0 + - - -1.152763 + - -0.171532 + - 0.0 + - - 1.110452 + - -0.992255 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.01889133431717 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1126 + - -0.018727 + - 0.0 + - - -0.136125 + - 0.420071 + - 0.0 + - - -1.160741 + - -0.168148 + - 0.0 + - - 1.119165 + - -0.997928 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.75744763919979 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.099366 + - -0.03772 + - -0.0 + - - -0.153346 + - 0.422665 + - 0.0 + - - -1.194283 + - -0.140887 + - -0.0 + - - 1.183163 + - -1.00879 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.11753501406238 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.116068 + - -0.01827 + - -0.0 + - - -0.134711 + - 0.422174 + - 0.0 + - - -1.157419 + - -0.172893 + - 0.0 + - - 1.110962 + - -0.995742 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.784752343413956 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.117111 + - -0.018279 + - 0.0 + - - -0.134003 + - 0.422317 + - -0.0 + - - -1.159277 + - -0.173191 + - 0.0 + - - 1.11107 + - -0.995578 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.77790009253299 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.117111 + - -0.018279 + - 0.0 + - - -0.134003 + - 0.422317 + - -0.0 + - - -1.159277 + - -0.173191 + - 0.0 + - - 1.11107 + - -0.995578 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.864200219733995 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.11607 + - -0.018272 + - -0.0 + - - -0.13471 + - 0.422175 + - 0.0 + - - -1.157416 + - -0.172896 + - -0.0 + - - 1.110956 + - -0.99574 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.57201274614672 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1146378972 + - -0.0185572962 + - -0.0 + - - -0.1347133005 + - 0.4226543049 + - -0.0 + - - -1.1513916369 + - -0.1740929893 + - 0.0 + - - 1.1023097202 + - -0.9947235451 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.87521237759675 + value: -41.019979606610605 class: ThermoData xyz_dict: coords: @@ -40,6 +482,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.015237612585366 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.110267 + - -0.020227 + - 0.0 + - - -0.133055 + - 0.419283 + - 0.0 + - - -1.152763 + - -0.171532 + - 0.0 + - - 1.110452 + - -0.992255 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index 96c44a3277..47d5cf81e8 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -4,13 +4,325 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.83969311810046 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1082169676 + - - 0.0 + - 0.0 + - -0.8657357406 + isotopes: + - 16 + - 1 + symbols: + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.49735376063234 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1082169676 + - - 0.0 + - 0.0 + - -0.8657357406 + isotopes: + - 16 + - 1 + symbols: + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.139577001279726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1082169676 + - - 0.0 + - 0.0 + - -0.8657357406 + isotopes: + - 16 + - 1 + symbols: + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.514502632333652 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1082169676 + - - 0.0 + - 0.0 + - -0.8657357406 + isotopes: + - 16 + - 1 + symbols: + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.383206049266736 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.108827 + - - 0.0 + - 0.0 + - -0.866345 + isotopes: + - 16 + - 1 + symbols: + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.39669366389098 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.106722 + - - 0.0 + - 0.0 + - -0.864241 + isotopes: + - 16 + - 1 + symbols: + - O + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.397029857314008 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.109606 + - - 0.0 + - 0.0 + - -0.867125 + isotopes: + - 16 + - 1 + symbols: + - O + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.042572894711421 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.114124 + - - 0.0 + - 0.0 + - -0.871642 + isotopes: + - 16 + - 1 + symbols: + - O + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.88775264981848 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.108842 + - - 0.0 + - 0.0 + - -0.866361 + isotopes: + - 16 + - 1 + symbols: + - O + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.430756401717948 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.109307 + - - 0.0 + - 0.0 + - -0.866826 + isotopes: + - 16 + - 1 + symbols: + - O + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.667741193899083 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.109307 + - - 0.0 + - 0.0 + - -0.866826 + isotopes: + - 16 + - 1 + symbols: + - O + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.206428123301661 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.108845 + - - 0.0 + - 0.0 + - -0.866363 + isotopes: + - 16 + - 1 + symbols: + - O + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.92319831154462 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1082072093 + - - 0.0 + - 0.0 + - -0.8656576746 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.345492202836159 + value: 9.483386001643943 class: ThermoData xyz_dict: coords: @@ -28,6 +340,30 @@ calculated_data: symbols: - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.572849747130403 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.106722 + - - 0.0 + - 0.0 + - -0.864241 + isotopes: + - 16 + - 1 + symbols: + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index 7762df0b07..c8358189d8 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -6,13 +6,481 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.498637606140683 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6829283215 + - -1.50732e-05 + - -0.1524625073 + - - 0.7182161335 + - 1.71124e-05 + - 0.1399041009 + - - -1.042798201 + - -0.8113202521 + - 0.3408828255 + - - -1.0428018053 + - 0.8113814084 + - 0.340730028 + - - 1.1203691891 + - -9.25432e-05 + - -0.7336081096 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.284969749926306 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6829283215 + - -1.50732e-05 + - -0.1524625073 + - - 0.7182161335 + - 1.71124e-05 + - 0.1399041009 + - - -1.042798201 + - -0.8113202521 + - 0.3408828255 + - - -1.0428018053 + - 0.8113814084 + - 0.340730028 + - - 1.1203691891 + - -9.25432e-05 + - -0.7336081096 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.683606118373316 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6829283215 + - -1.50732e-05 + - -0.1524625073 + - - 0.7182161335 + - 1.71124e-05 + - 0.1399041009 + - - -1.042798201 + - -0.8113202521 + - 0.3408828255 + - - -1.0428018053 + - 0.8113814084 + - 0.340730028 + - - 1.1203691891 + - -9.25432e-05 + - -0.7336081096 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.34922591419832 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6829283215 + - -1.50732e-05 + - -0.1524625073 + - - 0.7182161335 + - 1.71124e-05 + - 0.1399041009 + - - -1.042798201 + - -0.8113202521 + - 0.3408828255 + - - -1.0428018053 + - 0.8113814084 + - 0.340730028 + - - 1.1203691891 + - -9.25432e-05 + - -0.7336081096 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.838272466567652 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.669991 + - -1.9e-05 + - -0.153379 + - - 0.711924 + - 7.0e-06 + - 0.137689 + - - -1.04553 + - -0.810717 + - 0.342362 + - - -1.045526 + - 0.81078 + - 0.3422 + - - 1.11918 + - -8.1e-05 + - -0.733426 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.985142532412406 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.678358 + - -1.9e-05 + - -0.149546 + - - 0.715472 + - 7.0e-06 + - 0.139026 + - - -1.041248 + - -0.811925 + - 0.338922 + - - -1.041244 + - 0.811988 + - 0.338758 + - - 1.115433 + - -8.0e-05 + - -0.731715 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.061563894969915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.688203 + - -1.3e-05 + - -0.154716 + - - 0.724277 + - -2.0e-06 + - 0.1417 + - - -1.044446 + - -0.812867 + - 0.341971 + - - -1.044464 + - 0.812935 + - 0.341808 + - - 1.122893 + - -8.3e-05 + - -0.735317 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.046669755022748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.70513 + - -1.6e-05 + - -0.136805 + - - 0.73753 + - 6.0e-06 + - 0.141038 + - - -1.0483 + - -0.822217 + - 0.336068 + - - -1.048299 + - 0.82228 + - 0.335902 + - - 1.134257 + - -8.2e-05 + - -0.740756 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.976175277359893 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.687664 + - -2.1e-05 + - -0.160029 + - - 0.726613 + - 1.2e-05 + - 0.142974 + - - -1.044521 + - -0.810378 + - 0.343549 + - - -1.044513 + - 0.810441 + - 0.343388 + - - 1.120142 + - -8.2e-05 + - -0.734435 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.57402965864523 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.686412 + - -2.0e-05 + - -0.164282 + - - 0.723531 + - 8.0e-06 + - 0.143252 + - - -1.043599 + - -0.808623 + - 0.345293 + - - -1.043595 + - 0.808687 + - 0.345131 + - - 1.120132 + - -8.1e-05 + - -0.733948 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.858506476139941 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.686412 + - -2.0e-05 + - -0.164282 + - - 0.723531 + - 8.0e-06 + - 0.143252 + - - -1.043599 + - -0.808623 + - 0.345293 + - - -1.043595 + - 0.808687 + - 0.345131 + - - 1.120132 + - -8.1e-05 + - -0.733948 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.24770819860113 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6833892375 + - -2.12445e-05 + - -0.1526350279 + - - 0.7186826533 + - 2.39757e-05 + - 0.1398602317 + - - -1.0412495735 + - -0.8111266386 + - 0.3425418674 + - - -1.0412544022 + - 0.8112134922 + - 0.3423263548 + - - 1.1167674119 + - -0.0001299478 + - -0.7353048813 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.463205466702677 + value: -11.037699589277814 class: ThermoData xyz_dict: coords: @@ -45,6 +513,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.624433267418368 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.678358 + - -1.9e-05 + - -0.149546 + - - 0.715472 + - 7.0e-06 + - 0.139026 + - - -1.041248 + - -0.811925 + - 0.338922 + - - -1.041244 + - 0.811988 + - 0.338758 + - - 1.115433 + - -8.0e-05 + - -0.731715 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 @@ -74,5 +581,5 @@ reference_data: units: kJ/mol value: -43.62 class: ThermoData -smiles: NO +smiles: 'NO' symmetry_number: 1.0 diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index dafc7797d6..a5d09fbc6c 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -7,13 +7,481 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.9715724378776605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6818983997 + - -0.0270917972 + - 0.0510188203 + - - -0.6684498835 + - 0.1261120608 + - -0.0173938942 + - - 1.2381600256 + - 0.8852314293 + - -0.0815782817 + - - 1.1149271297 + - -0.9992505665 + - -0.1331047464 + - - -1.0968784858 + - -0.7323265657 + - 0.04772126 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.0293979269412086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6818983997 + - -0.0270917972 + - 0.0510188203 + - - -0.6684498835 + - 0.1261120608 + - -0.0173938942 + - - 1.2381600256 + - 0.8852314293 + - -0.0815782817 + - - 1.1149271297 + - -0.9992505665 + - -0.1331047464 + - - -1.0968784858 + - -0.7323265657 + - 0.04772126 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.9199750218163563 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6818983997 + - -0.0270917972 + - 0.0510188203 + - - -0.6684498835 + - 0.1261120608 + - -0.0173938942 + - - 1.2381600256 + - 0.8852314293 + - -0.0815782817 + - - 1.1149271297 + - -0.9992505665 + - -0.1331047464 + - - -1.0968784858 + - -0.7323265657 + - 0.04772126 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.8699980624049197 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6818983997 + - -0.0270917972 + - 0.0510188203 + - - -0.6684498835 + - 0.1261120608 + - -0.0173938942 + - - 1.2381600256 + - 0.8852314293 + - -0.0815782817 + - - 1.1149271297 + - -0.9992505665 + - -0.1331047464 + - - -1.0968784858 + - -0.7323265657 + - 0.04772126 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.0223097969509387 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.673204 + - -0.029325 + - 0.085493 + - - -0.666189 + - 0.124548 + - -0.040197 + - - 1.239424 + - 0.887488 + - -0.087362 + - - 1.12062 + - -1.001183 + - -0.15103 + - - -1.097402 + - -0.728853 + - 0.05976 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.180252090470975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.679608 + - -0.028901 + - 0.073317 + - - -0.665182 + - 0.12379 + - -0.028778 + - - 1.234924 + - 0.88262 + - -0.086926 + - - 1.116034 + - -0.996549 + - -0.143203 + - - -1.095726 + - -0.728285 + - 0.052253 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.4046152102721106 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.683835 + - -0.028831 + - 0.069507 + - - -0.668472 + - 0.12555 + - -0.026639 + - - 1.237116 + - 0.883789 + - -0.086247 + - - 1.119317 + - -0.996905 + - -0.141544 + - - -1.102139 + - -0.730928 + - 0.051587 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.341059119735792 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.699831 + - -0.039338 + - 0.087301 + - - -0.673821 + - 0.10601 + - -0.085211 + - - 1.235363 + - 0.873385 + - -0.067751 + - - 1.16101 + - -0.976711 + - -0.166865 + - - -1.152726 + - -0.71067 + - 0.099189 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.199859517157316 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.682061 + - -0.030668 + - 0.079568 + - - -0.671065 + - 0.127718 + - -0.035574 + - - 1.235659 + - 0.882211 + - -0.086823 + - - 1.120355 + - -0.996937 + - -0.147231 + - - -1.097354 + - -0.729649 + - 0.056724 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.276955678105125 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.68048 + - -0.031154 + - 0.093458 + - - -0.668995 + - 0.127428 + - -0.038591 + - - 1.235053 + - 0.880353 + - -0.092156 + - - 1.119383 + - -0.994556 + - -0.152021 + - - -1.096264 + - -0.729396 + - 0.055972 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.248758124334177 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.68048 + - -0.031154 + - 0.093458 + - - -0.668995 + - 0.127428 + - -0.038591 + - - 1.235053 + - 0.880353 + - -0.092156 + - - 1.119383 + - -0.994556 + - -0.152021 + - - -1.096264 + - -0.729396 + - 0.055972 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.032386780041122 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6816002071 + - -0.0271073982 + - 0.0536280723 + - - -0.6685100581 + - 0.1259503409 + - -0.018728994 + - - 1.2360501894 + - 0.8858474627 + - -0.0838463322 + - - 1.1156830638 + - -0.997181559 + - -0.141311509 + - - -1.0932540314 + - -0.7336242416 + - 0.0532213597 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.105032121092184 + value: -3.7234255342151954 class: ThermoData xyz_dict: coords: @@ -46,6 +514,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.3648517129279005 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.679608 + - -0.028901 + - 0.073317 + - - -0.665182 + - 0.12379 + - -0.028778 + - - 1.234924 + - 0.88262 + - -0.086926 + - - 1.116034 + - -0.996549 + - -0.143203 + - - -1.095726 + - -0.728285 + - 0.052253 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index d362592985..1ce927f881 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -1,18 +1,459 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 O u0 p2 c0 {2,S} {4,S} 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.34560624958458 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7040430081 + - 0.2255010502 + - 0.0 + - - -0.5454750739 + - -0.1551391827 + - -0.0 + - - 1.2483106628 + - -0.7439862888 + - -0.0 + - - -1.1087681207 + - 0.6320934495 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.9926921622328 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7040430081 + - 0.2255010502 + - 0.0 + - - -0.5454750739 + - -0.1551391827 + - -0.0 + - - 1.2483106628 + - -0.7439862888 + - -0.0 + - - -1.1087681207 + - 0.6320934495 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.143222144872457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7040430081 + - 0.2255010502 + - 0.0 + - - -0.5454750739 + - -0.1551391827 + - -0.0 + - - 1.2483106628 + - -0.7439862888 + - -0.0 + - - -1.1087681207 + - 0.6320934495 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.183062454174394 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7040430081 + - 0.2255010502 + - 0.0 + - - -0.5454750739 + - -0.1551391827 + - -0.0 + - - 1.2483106628 + - -0.7439862888 + - -0.0 + - - -1.1087681207 + - 0.6320934495 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.794396070244513 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.698411 + - 0.227784 + - 0.0 + - - -0.545031 + - -0.154407 + - 0.0 + - - 1.25378 + - -0.748286 + - 0.0 + - - -1.109049 + - 0.633378 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.695852221515715 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.701176 + - 0.224915 + - 0.0 + - - -0.544676 + - -0.152843 + - 0.0 + - - 1.249338 + - -0.744456 + - 0.0 + - - -1.107728 + - 0.630853 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.503374376640203 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.706806 + - 0.225565 + - 0.0 + - - -0.545586 + - -0.15363 + - 0.0 + - - 1.251055 + - -0.746437 + - 0.0 + - - -1.114164 + - 0.632972 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.560332298324603 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.735672 + - 0.216897 + - -0.0 + - - -0.552106 + - -0.134631 + - -0.0 + - - 1.260044 + - -0.752374 + - 0.0 + - - -1.145501 + - 0.628576 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.542652597753275 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.707331 + - 0.230033 + - -0.0 + - - -0.54764 + - -0.156299 + - 0.0 + - - 1.248657 + - -0.747241 + - -0.0 + - - -1.110238 + - 0.631976 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.6026034429748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.70723 + - 0.233933 + - -0.0 + - - -0.547057 + - -0.156976 + - -0.0 + - - 1.248661 + - -0.750259 + - 0.0 + - - -1.110724 + - 0.63177 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.940901025838418 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.70723 + - 0.233933 + - -0.0 + - - -0.547057 + - -0.156976 + - -0.0 + - - 1.248661 + - -0.750259 + - 0.0 + - - -1.110724 + - 0.63177 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.26307349066048 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.707332 + - 0.230032 + - 0.0 + - - -0.54764 + - -0.156297 + - 0.0 + - - 1.248659 + - -0.747243 + - -0.0 + - - -1.11024 + - 0.631977 + - -0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.211910919105886 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7039561204 + - 0.2257240814 + - 0.0 + - - -0.5453898477 + - -0.1552153766 + - -0.0 + - - 1.2470731018 + - -0.7454555569 + - -0.0 + - - -1.1076910429 + - 0.6328340808 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.7798975805147 + value: 25.604249311128374 class: ThermoData xyz_dict: coords: @@ -40,6 +481,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.79269386943001 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.701176 + - 0.224915 + - 0.0 + - - -0.544676 + - -0.152843 + - 0.0 + - - 1.249338 + - -0.744456 + - 0.0 + - - -1.107728 + - 0.630853 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index ccb80ca534..fb8d8c3611 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -6,13 +6,520 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 168.84426812406576 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6230339425 + - -0.0337649067 + - -0.0 + - - -0.6094021341 + - 0.1306457625 + - -0.0 + - - 1.0676936318 + - -1.029567246 + - 0.0 + - - 1.2227694436 + - 0.8745376926 + - -0.0 + - - -1.1534496578 + - -0.6875471058 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 170.01807996971866 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6230339425 + - -0.0337649067 + - -0.0 + - - -0.6094021341 + - 0.1306457625 + - -0.0 + - - 1.0676936318 + - -1.029567246 + - 0.0 + - - 1.2227694436 + - 0.8745376926 + - -0.0 + - - -1.1534496578 + - -0.6875471058 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 169.788559642202 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6230339425 + - -0.0337649067 + - -0.0 + - - -0.6094021341 + - 0.1306457625 + - -0.0 + - - 1.0676936318 + - -1.029567246 + - 0.0 + - - 1.2227694436 + - 0.8745376926 + - -0.0 + - - -1.1534496578 + - -0.6875471058 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 169.80025072811077 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6230339425 + - -0.0337649067 + - -0.0 + - - -0.6094021341 + - 0.1306457625 + - -0.0 + - - 1.0676936318 + - -1.029567246 + - 0.0 + - - 1.2227694436 + - 0.8745376926 + - -0.0 + - - -1.1534496578 + - -0.6875471058 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 169.06140970931332 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.619183 + - -0.033512 + - 0.0 + - - -0.610406 + - 0.12793 + - 0.0 + - - 1.075388 + - -1.037105 + - 0.0 + - - 1.227959 + - 0.882916 + - 0.0 + - - -1.16148 + - -0.685924 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 169.03725410282215 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.620793 + - -0.034314 + - 0.0 + - - -0.608205 + - 0.128179 + - 0.0 + - - 1.069384 + - -1.030104 + - 0.0 + - - 1.221671 + - 0.874844 + - 0.0 + - - -1.152997 + - -0.684302 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 173.69585206534498 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.675384 + - -0.048336 + - 0.247693 + - - -0.644637 + - 0.148737 + - -0.036106 + - - 0.991973 + - -1.005906 + - 0.640363 + - - 1.210163 + - 0.859553 + - 0.477919 + - - -1.082239 + - -0.699744 + - -0.163869 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 173.0698687208544 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.64323 + - -0.040076 + - -0.0 + - - -0.60083 + - 0.097911 + - 0.0 + - - 1.115007 + - -1.006371 + - 0.0 + - - 1.218651 + - 0.86421 + - -0.0 + - - -1.225413 + - -0.66137 + - -0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 168.9987965515429 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.623493 + - -0.035083 + - -0.0 + - - -0.6116 + - 0.13096 + - 0.0 + - - 1.073436 + - -1.031022 + - -0.0 + - - 1.223267 + - 0.875681 + - -0.0 + - - -1.157951 + - -0.686231 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 171.3607962261588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.623264 + - -0.034663 + - 0.0 + - - -0.612364 + - 0.130826 + - -0.0 + - - 1.073637 + - -1.031722 + - -0.0 + - - 1.22501 + - 0.876842 + - -0.0 + - - -1.158901 + - -0.686979 + - -0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 171.3739335513047 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.623264 + - -0.034663 + - 0.0 + - - -0.612364 + - 0.130826 + - -0.0 + - - 1.073637 + - -1.031722 + - -0.0 + - - 1.22501 + - 0.876842 + - -0.0 + - - -1.158901 + - -0.686979 + - -0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 169.66652984870402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.623476 + - -0.035074 + - 0.0 + - - -0.61161 + - 0.130958 + - 0.0 + - - 1.073443 + - -1.031005 + - -0.0 + - - 1.223293 + - 0.875668 + - -0.0 + - - -1.157957 + - -0.686243 + - -0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 168.19833763282077 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6228324841 + - -0.0337122117 + - -0.0 + - - -0.6093471478 + - 0.1305926094 + - -0.0 + - - 1.0681041523 + - -1.0292617703 + - 0.0 + - - 1.2221417156 + - 0.8747662087 + - -0.0 + - - -1.1524635901 + - -0.6879720438 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 168.0877163682513 + value: 168.47322486566804 class: ThermoData xyz_dict: coords: @@ -45,6 +552,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 170.79828599939367 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.620793 + - -0.034314 + - 0.0 + - - -0.608205 + - 0.128179 + - 0.0 + - - 1.069384 + - -1.030104 + - 0.0 + - - 1.221671 + - 0.874844 + - 0.0 + - - -1.152997 + - -0.684302 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index 1cc9fd14f8..2338a22db7 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -5,13 +5,421 @@ adjacency_list: | 3 C u0 p0 c+1 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 142.1723552116425 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1043463203 + - 0.111810805 + - 0.0 + - - -0.1109514145 + - -0.01009522 + - -0.0 + - - -1.2303854134 + - -0.0172775537 + - -0.0 + - - 1.6740212322 + - -0.6956946902 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.72694236296562 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1043463203 + - 0.111810805 + - 0.0 + - - -0.1109514145 + - -0.01009522 + - -0.0 + - - -1.2303854134 + - -0.0172775537 + - -0.0 + - - 1.6740212322 + - -0.6956946902 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.36157233025867 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1043463203 + - 0.111810805 + - 0.0 + - - -0.1109514145 + - -0.01009522 + - -0.0 + - - -1.2303854134 + - -0.0172775537 + - -0.0 + - - 1.6740212322 + - -0.6956946902 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.39865004396654 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1043463203 + - 0.111810805 + - 0.0 + - - -0.1109514145 + - -0.01009522 + - -0.0 + - - -1.2303854134 + - -0.0172775537 + - -0.0 + - - 1.6740212322 + - -0.6956946902 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 144.689882335481 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.094226 + - 0.096121 + - 0.0 + - - -0.115299 + - -0.011233 + - 0.0 + - - -1.236907 + - -0.008134 + - 0.0 + - - 1.69501 + - -0.688012 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 144.7373370156962 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.099401 + - 0.104945 + - 0.0 + - - -0.110409 + - -0.010965 + - 0.0 + - - -1.228421 + - -0.014609 + - 0.0 + - - 1.676461 + - -0.690629 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 150.15928118984212 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.099882 + - 0.105178 + - 0.0 + - - -0.113196 + - -0.012438 + - 0.0 + - - -1.235128 + - -0.011657 + - 0.0 + - - 1.685472 + - -0.69234 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 144.959164614837 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.066736 + - 0.039672 + - -0.0 + - - -0.142688 + - -0.017584 + - 0.0 + - - -1.257777 + - 0.026105 + - -0.0 + - - 1.770761 + - -0.65945 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 139.82506571168616 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.100128 + - 0.104613 + - -0.0 + - - -0.112833 + - -0.014042 + - 0.0 + - - -1.235433 + - -0.010644 + - 0.0 + - - 1.685168 + - -0.691183 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 146.46057091067652 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.10367 + - 0.106777 + - -0.0 + - - -0.112066 + - -0.011199 + - 0.0 + - - -1.238087 + - -0.013362 + - -0.0 + - - 1.683513 + - -0.693473 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 142.1098206322585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.10367 + - 0.106777 + - -0.0 + - - -0.112066 + - -0.011199 + - 0.0 + - - -1.238087 + - -0.013362 + - -0.0 + - - 1.683513 + - -0.693473 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 142.49399407384175 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1042066395 + - 0.1117242453 + - -0.0 + - - -0.1108220245 + - -0.0099255439 + - 0.0 + - - -1.2302699775 + - -0.0173277427 + - 0.0 + - - 1.6734388514 + - -0.6956187573 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 140.64361738766695 + value: 142.5000124651776 class: ThermoData xyz_dict: coords: @@ -39,6 +447,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 146.00422115075364 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.099401 + - 0.104945 + - 0.0 + - - -0.110409 + - -0.010965 + - 0.0 + - - -1.228421 + - -0.014609 + - 0.0 + - - 1.676461 + - -0.690629 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hypobromite.yml b/input/reference_sets/main/Hypobromite.yml index 5aa9e5911b..0f57c2b2a3 100644 --- a/input/reference_sets/main/Hypobromite.yml +++ b/input/reference_sets/main/Hypobromite.yml @@ -3,13 +3,205 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 O u0 p3 c-1 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.16517191476087 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.352494 + - - 0.0 + - 0.0 + - -1.480132 + isotopes: + - 79 + - 16 + symbols: + - Br + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.108255494975648 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.336695 + - - 0.0 + - 0.0 + - -1.464333 + isotopes: + - 79 + - 16 + symbols: + - Br + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.886256109892738 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.352851 + - - 0.0 + - 0.0 + - -1.480489 + isotopes: + - 79 + - 16 + symbols: + - Br + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.192062382153356 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.415022 + - - 0.0 + - 0.0 + - -1.54266 + isotopes: + - 79 + - 16 + symbols: + - Br + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.94203256559974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.373789 + - - 0.0 + - 0.0 + - -1.501427 + isotopes: + - 79 + - 16 + symbols: + - Br + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.030289620110416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.352945 + - - 0.0 + - 0.0 + - -1.480582 + isotopes: + - 79 + - 16 + symbols: + - Br + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.908542685031847 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.352945 + - - 0.0 + - 0.0 + - -1.480582 + isotopes: + - 79 + - 16 + symbols: + - Br + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.050710185139963 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3364675843 + - - 0.0 + - 0.0 + - -1.4720456815 + isotopes: + - 79 + - 16 + symbols: + - Br + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.20328378240286 + value: -22.866573665759994 class: ThermoData xyz_dict: coords: @@ -27,6 +219,30 @@ calculated_data: symbols: - Br - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.38604521779387 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.336695 + - - 0.0 + - 0.0 + - -1.464333 + isotopes: + - 79 + - 16 + symbols: + - Br + - O charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hypobromous acid.yml b/input/reference_sets/main/Hypobromous acid.yml index 0fdbca33af..ec0a9423cb 100644 --- a/input/reference_sets/main/Hypobromous acid.yml +++ b/input/reference_sets/main/Hypobromous acid.yml @@ -4,13 +4,274 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.734216855469327 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.441514 + - 0.119111 + - 0.0 + - - -0.383348 + - -0.004976 + - 0.0 + - - 1.733515 + - -0.802704 + - 0.0 + isotopes: + - 16 + - 79 + - 1 + symbols: + - O + - Br + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.616028401331292 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.435138 + - 0.115946 + - 0.0 + - - -0.375345 + - -0.004777 + - 0.0 + - - 1.731888 + - -0.799738 + - 0.0 + isotopes: + - 16 + - 79 + - 1 + symbols: + - O + - Br + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.031489414219402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.446516 + - 0.119852 + - 0.0 + - - -0.390604 + - -0.004489 + - 0.0 + - - 1.735769 + - -0.803931 + - 0.0 + isotopes: + - 16 + - 79 + - 1 + symbols: + - O + - Br + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.21396619039224 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.429543 + - 0.111535 + - 0.0 + - - -0.39247 + - 0.004754 + - 0.0 + - - 1.754609 + - -0.804856 + - 0.0 + isotopes: + - 16 + - 79 + - 1 + symbols: + - O + - Br + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.057173797449753 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.462008 + - 0.123071 + - -0.0 + - - -0.404749 + - -0.006373 + - 0.0 + - - 1.734423 + - -0.805265 + - -0.0 + isotopes: + - 16 + - 79 + - 1 + symbols: + - O + - Br + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.305300680732085 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.450193 + - 0.122574 + - 0.0 + - - -0.388282 + - -0.007381 + - 0.0 + - - 1.729771 + - -0.803761 + - 0.0 + isotopes: + - 16 + - 79 + - 1 + symbols: + - O + - Br + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.703869466401333 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.450193 + - 0.122574 + - 0.0 + - - -0.388282 + - -0.007381 + - 0.0 + - - 1.729771 + - -0.803761 + - 0.0 + isotopes: + - 16 + - 79 + - 1 + symbols: + - O + - Br + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.523644635997876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.462047 + - 0.123019 + - 0.0 + - - -0.404759 + - -0.006254 + - 0.0 + - - 1.734394 + - -0.805333 + - 0.0 + isotopes: + - 16 + - 79 + - 1 + symbols: + - O + - Br + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.92176880601709 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4353270621 + - 0.1167149665 + - -0.0 + - - -0.3774895337 + - -0.003724866 + - 0.0 + - - 1.7295171841 + - -0.8033494209 + - 0.0 + isotopes: + - 16 + - 79 + - 1 + symbols: + - O + - Br + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.000387668492253 + value: -14.105241531715178 class: ThermoData xyz_dict: coords: @@ -33,6 +294,35 @@ calculated_data: - O - Br - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.628174717584425 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.435138 + - 0.115946 + - 0.0 + - - -0.375345 + - -0.004777 + - 0.0 + - - 1.731888 + - -0.799738 + - 0.0 + isotopes: + - 16 + - 79 + - 1 + symbols: + - O + - Br + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index ddd1256c11..b96b44761d 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -4,13 +4,361 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.587129712133216 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0843886344 + - 0.1180619174 + - -0.0 + - - -0.5918457557 + - -0.0084787924 + - -0.0 + - - 1.3862687711 + - -0.800355868 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.56173264627448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0843886344 + - 0.1180619174 + - -0.0 + - - -0.5918457557 + - -0.0084787924 + - -0.0 + - - 1.3862687711 + - -0.800355868 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.289348703786644 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0843886344 + - 0.1180619174 + - -0.0 + - - -0.5918457557 + - -0.0084787924 + - -0.0 + - - 1.3862687711 + - -0.800355868 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.892353318165824 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0843886344 + - 0.1180619174 + - -0.0 + - - -0.5918457557 + - -0.0084787924 + - -0.0 + - - 1.3862687711 + - -0.800355868 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.0692411939621 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.093114 + - 0.120721 + - 0.0 + - - -0.599277 + - -0.009961 + - 0.0 + - - 1.384975 + - -0.801533 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.86983587998951 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.083924 + - 0.117096 + - 0.0 + - - -0.588316 + - -0.009529 + - 0.0 + - - 1.383204 + - -0.79834 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.71283913976862 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.093952 + - 0.120603 + - 0.0 + - - -0.602672 + - -0.00896 + - 0.0 + - - 1.387532 + - -0.802416 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.810562429723738 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.082375 + - 0.111239 + - 0.0 + - - -0.614491 + - 0.002567 + - 0.0 + - - 1.410928 + - -0.804578 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.60118593565165 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.110894 + - 0.124851 + - -0.0 + - - -0.616081 + - -0.012127 + - 0.0 + - - 1.383999 + - -0.803497 + - -0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.171978962716466 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.099258 + - 0.123373 + - 0.0 + - - -0.602828 + - -0.011799 + - 0.0 + - - 1.382382 + - -0.802347 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.434550413402599 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.099258 + - 0.123373 + - 0.0 + - - -0.602828 + - -0.011799 + - 0.0 + - - 1.382382 + - -0.802347 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.570960497778305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0852822636 + - 0.1179541055 + - -0.0 + - - -0.5920229117 + - -0.0083465848 + - 0.0 + - - 1.3821313905 + - -0.801740903 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.95638960371059 + value: -17.56238860125951 class: ThermoData xyz_dict: coords: @@ -33,6 +381,35 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.604773595416217 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.083924 + - 0.117096 + - 0.0 + - - -0.588316 + - -0.009529 + - 0.0 + - - 1.383204 + - -0.79834 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index 59245bb483..e7ce05111a 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -4,13 +4,332 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.473436866646804 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6900668133 + - 0.1201402477 + - -0.0 + - - -0.7171047545 + - -0.0157446558 + - 0.0 + - - 0.933408284 + - -0.8194200796 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.37390897478298 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6900668133 + - 0.1201402477 + - -0.0 + - - -0.7171047545 + - -0.0157446558 + - 0.0 + - - 0.933408284 + - -0.8194200796 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.270341697358017 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6900668133 + - 0.1201402477 + - -0.0 + - - -0.7171047545 + - -0.0157446558 + - 0.0 + - - 0.933408284 + - -0.8194200796 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.97091598016409 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6900668133 + - 0.1201402477 + - -0.0 + - - -0.7171047545 + - -0.0157446558 + - 0.0 + - - 0.933408284 + - -0.8194200796 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.435396235885207 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.697184 + - 0.122039 + - 0.0 + - - -0.725585 + - -0.015935 + - 0.0 + - - 0.934771 + - -0.821129 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.893384071477456 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.69905 + - 0.121681 + - 0.0 + - - -0.733319 + - -0.013191 + - 0.0 + - - 0.940638 + - -0.823515 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.85123087262868 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.700183 + - 0.122095 + - -0.0 + - - -0.726783 + - -0.017079 + - 0.0 + - - 0.93297 + - -0.82004 + - -0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.492627105042992 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.69426 + - 0.121507 + - 0.0 + - - -0.720367 + - -0.016745 + - 0.0 + - - 0.932477 + - -0.819786 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.958002588036294 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.69426 + - 0.121507 + - 0.0 + - - -0.720367 + - -0.016745 + - 0.0 + - - 0.932477 + - -0.819786 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.319793489844127 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.700188 + - 0.122089 + - 0.0 + - - -0.72678 + - -0.017065 + - 0.0 + - - 0.932962 + - -0.820049 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.15114429522828 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6901729294 + - 0.1200347095 + - 0.0 + - - -0.716980217 + - -0.0156164446 + - -0.0 + - - 0.9314385178 + - -0.8197296745 + - -0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.830078881101677 + value: -21.01633206560891 class: ThermoData xyz_dict: coords: @@ -33,6 +352,35 @@ calculated_data: - O - F - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.948031676858655 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.687195 + - 0.118143 + - 0.0 + - - -0.712847 + - -0.015889 + - 0.0 + - - 0.932021 + - -0.817278 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index 763558e01a..6f66820380 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -3,13 +3,301 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u0 p3 c-1 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.25496035901064 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7917354693 + - - 0.0 + - 0.0 + - -0.7037648616 + isotopes: + - 16 + - 19 + symbols: + - O + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.72210643652002 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7917354693 + - - 0.0 + - 0.0 + - -0.7037648616 + isotopes: + - 16 + - 19 + symbols: + - O + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.85968752958231 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7917354693 + - - 0.0 + - 0.0 + - -0.7037648616 + isotopes: + - 16 + - 19 + symbols: + - O + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.385268617848396 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7917354693 + - - 0.0 + - 0.0 + - -0.7037648616 + isotopes: + - 16 + - 19 + symbols: + - O + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.036368263350694 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.789806 + - - 0.0 + - 0.0 + - -0.701835 + isotopes: + - 16 + - 19 + symbols: + - O + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.101990061203399 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.792183 + - - 0.0 + - 0.0 + - -0.704213 + isotopes: + - 16 + - 19 + symbols: + - O + - F + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.431883860257127 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.718474 + - - 0.0 + - 0.0 + - -0.630503 + isotopes: + - 16 + - 19 + symbols: + - O + - F + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.384318556298577 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.80708 + - - 0.0 + - 0.0 + - -0.719109 + isotopes: + - 16 + - 19 + symbols: + - O + - F + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.286615597324197 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.811723 + - - 0.0 + - 0.0 + - -0.723753 + isotopes: + - 16 + - 19 + symbols: + - O + - F + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.330284059148113 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.798332 + - - 0.0 + - 0.0 + - -0.710361 + isotopes: + - 16 + - 19 + symbols: + - O + - F + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.113823688352895 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.798332 + - - 0.0 + - 0.0 + - -0.710361 + isotopes: + - 16 + - 19 + symbols: + - O + - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.831304737418836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7955572584 + - - 0.0 + - 0.0 + - -0.7071620075 + isotopes: + - 16 + - 19 + symbols: + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.43913205585224 + value: -26.18470512016377 class: ThermoData xyz_dict: coords: @@ -27,6 +315,30 @@ calculated_data: symbols: - O - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.80235930950924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.792183 + - - 0.0 + - 0.0 + - -0.704213 + isotopes: + - 16 + - 19 + symbols: + - O + - F charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index 80f8c52c68..cf7f2093b0 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -4,13 +4,301 @@ adjacency_list: | 1 N u2 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 85.18678021717925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1296151357 + - - 0.0 + - 0.0 + - -0.90730595 + isotopes: + - 14 + - 1 + symbols: + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.54984038676331 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1296151357 + - - 0.0 + - 0.0 + - -0.90730595 + isotopes: + - 14 + - 1 + symbols: + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.44070462472122 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1296151357 + - - 0.0 + - 0.0 + - -0.90730595 + isotopes: + - 14 + - 1 + symbols: + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.71814144008728 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1296151357 + - - 0.0 + - 0.0 + - -0.90730595 + isotopes: + - 14 + - 1 + symbols: + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 82.29141599184253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.134532 + - - 0.0 + - 0.0 + - -0.912223 + isotopes: + - 14 + - 1 + symbols: + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 82.30831250051831 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.130446 + - - 0.0 + - 0.0 + - -0.908137 + isotopes: + - 14 + - 1 + symbols: + - N + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 81.97228622420113 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.132099 + - - 0.0 + - 0.0 + - -0.90979 + isotopes: + - 14 + - 1 + symbols: + - N + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 85.10330796396818 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.134279 + - - 0.0 + - 0.0 + - -0.91197 + isotopes: + - 14 + - 1 + symbols: + - N + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 86.39860476262884 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.133276 + - - 0.0 + - 0.0 + - -0.910967 + isotopes: + - 14 + - 1 + symbols: + - N + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 86.82272174412965 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.133521 + - - 0.0 + - 0.0 + - -0.911212 + isotopes: + - 14 + - 1 + symbols: + - N + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 87.68440145363721 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.133521 + - - 0.0 + - 0.0 + - -0.911212 + isotopes: + - 14 + - 1 + symbols: + - N + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.80745750046525 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1296954476 + - - 0.0 + - 0.0 + - -0.9078681331 + isotopes: + - 14 + - 1 + symbols: + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.08610064840883 + value: 84.7998862987084 class: ThermoData xyz_dict: coords: @@ -28,6 +316,30 @@ calculated_data: symbols: - N - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 83.51990631265363 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.130446 + - - 0.0 + - 0.0 + - -0.908137 + isotopes: + - 14 + - 1 + symbols: + - N + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index 4a907a1537..f83474cd0c 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -6,13 +6,421 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.9834056611025 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6317504157 + - 0.1228336563 + - -0.0 + - - -0.5845546646 + - 0.1000737871 + - -0.0 + - - 1.4059020891 + - -0.6548223429 + - 0.0 + - - -1.104521931 + - -0.7826961045 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.35963553222822 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6317504157 + - 0.1228336563 + - -0.0 + - - -0.5845546646 + - 0.1000737871 + - -0.0 + - - 1.4059020891 + - -0.6548223429 + - 0.0 + - - -1.104521931 + - -0.7826961045 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.70949770466562 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6317504157 + - 0.1228336563 + - -0.0 + - - -0.5845546646 + - 0.1000737871 + - -0.0 + - - 1.4059020891 + - -0.6548223429 + - 0.0 + - - -1.104521931 + - -0.7826961045 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.7954176688268 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6317504157 + - 0.1228336563 + - -0.0 + - - -0.5845546646 + - 0.1000737871 + - -0.0 + - - 1.4059020891 + - -0.6548223429 + - 0.0 + - - -1.104521931 + - -0.7826961045 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.23080617706829 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.633168 + - 0.127571 + - 0.0 + - - -0.590339 + - 0.103741 + - 0.0 + - - 1.413204 + - -0.660009 + - 0.0 + - - -1.107458 + - -0.785914 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.86201747836743 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.631924 + - 0.123475 + - 0.0 + - - -0.584459 + - 0.098345 + - 0.0 + - - 1.406131 + - -0.6548 + - 0.0 + - - -1.105021 + - -0.781631 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 67.12737881448324 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.63449 + - 0.121754 + - 0.0 + - - -0.582247 + - 0.094665 + - 0.0 + - - 1.415202 + - -0.650681 + - 0.0 + - - -1.118869 + - -0.780349 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 67.10630978531933 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.642844 + - 0.105402 + - -0.0 + - - -0.598569 + - 0.101601 + - 0.0 + - - 1.418798 + - -0.643347 + - 0.0 + - - -1.114498 + - -0.778267 + - -0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 67.78097617541243 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.633986 + - 0.121443 + - -0.0 + - - -0.5863 + - 0.099991 + - 0.0 + - - 1.415047 + - -0.653185 + - -0.0 + - - -1.114158 + - -0.78286 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.78367720254458 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.635213 + - 0.121444 + - 0.0 + - - -0.58726 + - 0.098444 + - -0.0 + - - 1.41733 + - -0.652644 + - -0.0 + - - -1.116707 + - -0.781855 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.53394397327533 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.635213 + - 0.121444 + - 0.0 + - - -0.58726 + - 0.098444 + - -0.0 + - - 1.41733 + - -0.652644 + - -0.0 + - - -1.116707 + - -0.781855 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.6642966520859 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6315330967 + - 0.1226718482 + - -0.0 + - - -0.5845147052 + - 0.1000456284 + - -0.0 + - - 1.4073323373 + - -0.6538115653 + - 0.0 + - - -1.104927981 + - -0.7825389231 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 67.398582637228 + value: 68.79781218526807 class: ThermoData xyz_dict: coords: @@ -40,6 +448,40 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.27024171067718 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.631924 + - 0.123475 + - 0.0 + - - -0.584459 + - 0.098345 + - 0.0 + - - 1.406131 + - -0.6548 + - 0.0 + - - -1.105021 + - -0.781631 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index 86bc5a9d1d..3076cde9a0 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -13,13 +13,975 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.7331721542526206 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2695768858 + - -0.6763774882 + - -1.8336e-06 + - - 6.12e-08 + - 0.1251782042 + - -9.3484e-06 + - - -6.8987e-06 + - 1.4523625993 + - -1.517e-07 + - - -1.2695703268 + - -0.6763881262 + - 1.9974e-06 + - - 1.3128250555 + - -1.3286692718 + - -0.876086718 + - - 1.314506396 + - -1.3257331295 + - 0.8781902795 + - - 2.1505532613 + - -0.0362567623 + - -0.0018831419 + - - -0.9246552818 + - 2.0163467271 + - 0.0001800235 + - - 0.9246340063 + - 2.0163589891 + - -0.0001620549 + - - -2.150551245 + - -0.0362731163 + - 0.0015586903 + - - -1.3143518578 + - -1.3259962469 + - -0.8780096912 + - - -1.3129586631 + - -1.3284283242 + - 0.8762686304 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.073319045390623 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2695768858 + - -0.6763774882 + - -1.8336e-06 + - - 6.12e-08 + - 0.1251782042 + - -9.3484e-06 + - - -6.8987e-06 + - 1.4523625993 + - -1.517e-07 + - - -1.2695703268 + - -0.6763881262 + - 1.9974e-06 + - - 1.3128250555 + - -1.3286692718 + - -0.876086718 + - - 1.314506396 + - -1.3257331295 + - 0.8781902795 + - - 2.1505532613 + - -0.0362567623 + - -0.0018831419 + - - -0.9246552818 + - 2.0163467271 + - 0.0001800235 + - - 0.9246340063 + - 2.0163589891 + - -0.0001620549 + - - -2.150551245 + - -0.0362731163 + - 0.0015586903 + - - -1.3143518578 + - -1.3259962469 + - -0.8780096912 + - - -1.3129586631 + - -1.3284283242 + - 0.8762686304 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.686083551640614 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2695768858 + - -0.6763774882 + - -1.8336e-06 + - - 6.12e-08 + - 0.1251782042 + - -9.3484e-06 + - - -6.8987e-06 + - 1.4523625993 + - -1.517e-07 + - - -1.2695703268 + - -0.6763881262 + - 1.9974e-06 + - - 1.3128250555 + - -1.3286692718 + - -0.876086718 + - - 1.314506396 + - -1.3257331295 + - 0.8781902795 + - - 2.1505532613 + - -0.0362567623 + - -0.0018831419 + - - -0.9246552818 + - 2.0163467271 + - 0.0001800235 + - - 0.9246340063 + - 2.0163589891 + - -0.0001620549 + - - -2.150551245 + - -0.0362731163 + - 0.0015586903 + - - -1.3143518578 + - -1.3259962469 + - -0.8780096912 + - - -1.3129586631 + - -1.3284283242 + - 0.8762686304 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.4955693511079744 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2695768858 + - -0.6763774882 + - -1.8336e-06 + - - 6.12e-08 + - 0.1251782042 + - -9.3484e-06 + - - -6.8987e-06 + - 1.4523625993 + - -1.517e-07 + - - -1.2695703268 + - -0.6763881262 + - 1.9974e-06 + - - 1.3128250555 + - -1.3286692718 + - -0.876086718 + - - 1.314506396 + - -1.3257331295 + - 0.8781902795 + - - 2.1505532613 + - -0.0362567623 + - -0.0018831419 + - - -0.9246552818 + - 2.0163467271 + - 0.0001800235 + - - 0.9246340063 + - 2.0163589891 + - -0.0001620549 + - - -2.150551245 + - -0.0362731163 + - 0.0015586903 + - - -1.3143518578 + - -1.3259962469 + - -0.8780096912 + - - -1.3129586631 + - -1.3284283242 + - 0.8762686304 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.727781452152688 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.273246 + - -0.678337 + - -0.000262 + - - -1.0e-06 + - 0.124266 + - -5.0e-06 + - - -7.0e-06 + - 1.460817 + - -6.1e-05 + - - -1.273241 + - -0.678348 + - 0.000318 + - - 1.32008 + - -1.335597 + - -0.884564 + - - 1.320451 + - -1.335579 + - 0.884034 + - - 2.165018 + - -0.036425 + - -0.000456 + - - -0.932905 + - 2.031481 + - 0.000124 + - - 0.932886 + - 2.031489 + - -0.000292 + - - -2.165019 + - -0.036444 + - 0.000462 + - - -1.320441 + - -1.335662 + - -0.883925 + - - -1.320067 + - -1.335538 + - 0.884674 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.039592918252297 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.268872 + - -0.676167 + - -0.000254 + - - -1.0e-06 + - 0.125104 + - -5.0e-06 + - - -7.0e-06 + - 1.452109 + - -6.0e-05 + - - -1.268867 + - -0.676178 + - 0.00031 + - - 1.312759 + - -1.327378 + - -0.877966 + - - 1.313151 + - -1.327303 + - 0.877494 + - - 2.151788 + - -0.03767 + - -0.000479 + - - -0.924129 + - 2.017996 + - 0.000123 + - - 0.92411 + - 2.018004 + - -0.000289 + - - -2.151789 + - -0.037689 + - 0.000483 + - - -1.31314 + - -1.327386 + - -0.877385 + - - -1.312747 + - -1.327318 + - 0.878075 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.2620043461529225 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.27065 + - -0.676542 + - -0.000251 + - - -1.0e-06 + - 0.123986 + - -5.0e-06 + - - -7.0e-06 + - 1.454134 + - -6.2e-05 + - - -1.270645 + - -0.676553 + - 0.000309 + - - 1.317751 + - -1.329302 + - -0.877392 + - - 1.318138 + - -1.329227 + - 0.876924 + - - 2.152479 + - -0.036553 + - -0.000473 + - - -0.923097 + - 2.020649 + - 0.000118 + - - 0.923079 + - 2.020658 + - -0.00029 + - - -2.152479 + - -0.036573 + - 0.000486 + - - -1.318131 + - -1.329305 + - -0.876817 + - - -1.317736 + - -1.329247 + - 0.8775 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.458086846995533 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.275631 + - -0.681401 + - -0.000254 + - - -1.0e-06 + - 0.134488 + - -5.0e-06 + - - -7.0e-06 + - 1.452374 + - -5.9e-05 + - - -1.275625 + - -0.681412 + - 0.000309 + - - 1.31324 + - -1.322579 + - -0.876434 + - - 1.31364 + - -1.322488 + - 0.875976 + - - 2.153127 + - -0.047327 + - -0.000487 + - - -0.912499 + - 2.018448 + - 0.000118 + - - 0.91248 + - 2.018456 + - -0.000282 + - - -2.153127 + - -0.047346 + - 0.000489 + - - -1.313628 + - -1.322572 + - -0.875868 + - - -1.313229 + - -1.322518 + - 0.876543 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.360631224071196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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- -7.0e-06 + - 1.457371 + - -6.0e-05 + - - -1.274962 + - -0.67758 + - 0.000313 + - - 1.327046 + - -1.333828 + - -0.878652 + - - 1.327415 + - -1.333798 + - 0.878139 + - - 2.159691 + - -0.036074 + - -0.000454 + - - -0.923257 + - 2.028196 + - 0.000118 + - - 0.923238 + - 2.028204 + - -0.000287 + - - -2.159691 + - -0.036093 + - 0.00046 + - - -1.327405 + - -1.333881 + - -0.87803 + - - -1.327034 + - -1.33377 + - 0.878761 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.822941701674244 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.274967 + - -0.677569 + - -0.000257 + - - -1.0e-06 + - 0.124946 + - -5.0e-06 + - - -7.0e-06 + - 1.457371 + - -6.0e-05 + - - -1.274962 + - -0.67758 + - 0.000313 + - - 1.327046 + - -1.333828 + - -0.878652 + - - 1.327415 + - -1.333798 + - 0.878139 + - - 2.159691 + - -0.036074 + - -0.000454 + - - -0.923257 + - 2.028196 + - 0.000118 + - - 0.923238 + - 2.028204 + - -0.000287 + - - -2.159691 + - -0.036093 + - 0.00046 + - - -1.327405 + - -1.333881 + - -0.87803 + - - -1.327034 + - -1.33377 + - 0.878761 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.830611119391957 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.275961 + - -0.678241 + - -0.00025 + - - -1.0e-06 + - 0.124271 + - -5.0e-06 + - - -7.0e-06 + - 1.457256 + - -6.2e-05 + - - -1.275955 + - -0.678252 + - 0.000308 + - - 1.326329 + - -1.331851 + - -0.878906 + - - 1.326713 + - -1.331778 + - 0.878437 + - - 2.158775 + - -0.036504 + - -0.00047 + - - -0.924011 + - 2.025695 + - 0.000117 + - - 0.923992 + - 2.025703 + - -0.000288 + - - -2.158776 + - -0.036523 + - 0.000482 + - - -1.326705 + - -1.331857 + - -0.87833 + - - -1.326314 + - -1.331796 + - 0.879014 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.8716797978642428 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2697260402 + - -0.6763389699 + - -1.9467e-06 + - - 6.23e-08 + - 0.1251290017 + - -9.5072e-06 + - - -6.8146e-06 + - 1.4521390671 + - -1.359e-07 + - - -1.2697195575 + - -0.6763494811 + - 2.1476e-06 + - - 1.3131755256 + - -1.3285746858 + - -0.8761162865 + - - 1.3148979111 + - -1.3255767741 + - 0.8782628013 + - - 2.1504757783 + - -0.035930527 + - -0.0019252041 + - - -0.9244917723 + - 2.0163560662 + - 0.0001820879 + - - 0.9244707292 + - 2.0163682191 + - -0.0001639968 + - - -2.1504737714 + - -0.0359466453 + - 0.0016006501 + - - -1.3147437448 + - -1.3258401718 + - -0.8780819241 + - - -1.3133090391 + - -1.328333188 + - 0.8762985247 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.7431763204593316 + value: -2.7764658291360487 class: ThermoData xyz_dict: coords: @@ -87,6 +1049,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.6801188727297424 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.268872 + - -0.676167 + - -0.000254 + - - -1.0e-06 + - 0.125104 + - -5.0e-06 + - - -7.0e-06 + - 1.452109 + - -6.0e-05 + - - -1.268867 + - -0.676178 + - 0.00031 + - - 1.312759 + - -1.327378 + - -0.877966 + - - 1.313151 + - -1.327303 + - 0.877494 + - - 2.151788 + - -0.03767 + - -0.000479 + - - -0.924129 + - 2.017996 + - 0.000123 + - - 0.92411 + - 2.018004 + - -0.000289 + - - -2.151789 + - -0.037689 + - 0.000483 + - - -1.31314 + - -1.327386 + - -0.877385 + - - -1.312747 + - -1.327318 + - 0.878075 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index 1df1fd94e4..e918ff429c 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -5,13 +5,387 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.668921576253446 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1577693359 + - -0.1238307159 + - 0.0 + - - -0.044812105 + - 0.0175475058 + - -0.0 + - - -1.2061907506 + - 0.0154433113 + - 0.0 + - - 1.8140132832 + - 0.6379834857 + - -0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.16072954020735 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1577693359 + - -0.1238307159 + - 0.0 + - - -0.044812105 + - 0.0175475058 + - -0.0 + - - -1.2061907506 + - 0.0154433113 + - 0.0 + - - 1.8140132832 + - 0.6379834857 + - -0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.520762402612256 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1577693359 + - -0.1238307159 + - 0.0 + - - -0.044812105 + - 0.0175475058 + - -0.0 + - - -1.2061907506 + - 0.0154433113 + - 0.0 + - - 1.8140132832 + - 0.6379834857 + - -0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.4368616460766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1577693359 + - -0.1238307159 + - 0.0 + - - -0.044812105 + - 0.0175475058 + - -0.0 + - - -1.2061907506 + - 0.0154433113 + - 0.0 + - - 1.8140132832 + - 0.6379834857 + - -0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.09946827880174 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.147463 + - -0.09862 + - 0.0 + - - -0.056588 + - 0.021781 + - 0.0 + - - -1.220261 + - -0.000573 + - 0.0 + - - 1.850166 + - 0.624556 + - 0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.05398704153748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.152429 + - -0.113999 + - 0.0 + - - -0.047599 + - 0.018772 + - 0.0 + - - -1.207029 + - 0.010461 + - 0.0 + - - 1.822979 + - 0.63191 + - 0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.796341365890154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.153236 + - -0.112447 + - 0.0 + - - -0.048992 + - 0.021507 + - 0.0 + - - -1.212922 + - 0.007145 + - 0.0 + - - 1.829458 + - 0.630938 + - 0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.981221716543555 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.154856 + - -0.114677 + - 0.0 + - - -0.048735 + - 0.021316 + - 0.0 + - - -1.213889 + - 0.008007 + - 0.0 + - - 1.828547 + - 0.632498 + - 0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.258006986229663 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.158492 + - -0.119241 + - 0.0 + - - -0.047251 + - 0.021224 + - -0.0 + - - -1.214502 + - 0.010151 + - 0.0 + - - 1.82404 + - 0.635009 + - 0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.378593555121792 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.158492 + - -0.119241 + - 0.0 + - - -0.047251 + - 0.021224 + - -0.0 + - - -1.214502 + - 0.010151 + - 0.0 + - - 1.82404 + - 0.635009 + - 0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.01720379134377 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1573932605 + - -0.1232900155 + - -0.0 + - - -0.0447770687 + - 0.0170811414 + - 0.0 + - - -1.2061756328 + - 0.0156299748 + - 0.0 + - - 1.816314651 + - 0.6355034626 + - 0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.356804551772168 + value: -28.923583949883902 class: ThermoData xyz_dict: coords: @@ -39,6 +413,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.402965029562413 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.152429 + - -0.113999 + - 0.0 + - - -0.047599 + - 0.018772 + - 0.0 + - - -1.207029 + - 0.010461 + - 0.0 + - - 1.822979 + - 0.63191 + - 0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index 082ad1cd0c..e208a4f5dc 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -5,13 +5,319 @@ adjacency_list: | 3 C u0 p0 c0 {2,T} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.363677903032055 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -8.37013e-05 + - 1.1723919822 + - - 0.0 + - 8.50498e-05 + - 0.0219533991 + - - -0.0 + - -2.87182e-05 + - -1.1777193566 + - - 0.0 + - 0.0001366049 + - 2.2337291662 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.765212386714346 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -8.37013e-05 + - 1.1723919822 + - - 0.0 + - 8.50498e-05 + - 0.0219533991 + - - -0.0 + - -2.87182e-05 + - -1.1777193566 + - - 0.0 + - 0.0001366049 + - 2.2337291662 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.20830076104824 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -8.37013e-05 + - 1.1723919822 + - - 0.0 + - 8.50498e-05 + - 0.0219533991 + - - -0.0 + - -2.87182e-05 + - -1.1777193566 + - - 0.0 + - 0.0001366049 + - 2.2337291662 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.106941727002045 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -8.37013e-05 + - 1.1723919822 + - - 0.0 + - 8.50498e-05 + - 0.0219533991 + - - -0.0 + - -2.87182e-05 + - -1.1777193566 + - - 0.0 + - 0.0001366049 + - 2.2337291662 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.34753255957455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.172719 + - - 0.0 + - 5.0e-06 + - 0.010833 + - - 0.0 + - -3.0e-06 + - -1.178776 + - - 0.0 + - 0.000107 + - 2.24558 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.06333308164582 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.171048 + - - 0.0 + - 0.0 + - 0.01959 + - - 0.0 + - 0.0 + - -1.172497 + - - 0.0 + - 0.0 + - 2.232213 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.13964579647321 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.174981 + - - 0.0 + - 0.0 + - 0.019386 + - - 0.0 + - 0.0 + - -1.179098 + - - 0.0 + - 0.0 + - 2.235087 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.48935245004123 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 1.177253 + - - -0.0 + - -0.0 + - 0.017632 + - - -0.0 + - -0.0 + - -1.181517 + - - -0.0 + - -0.0 + - 2.236987 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.74507116340374 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -6.2053e-06 + - 1.1723169085 + - - 0.0 + - 6.92786e-05 + - 0.0212785921 + - - -0.0 + - -3.78716e-05 + - -1.1770376317 + - - -0.0 + - -0.0001447459 + - 2.2334494582 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 39.552045693235954 + value: 41.98293873037652 class: ThermoData xyz_dict: coords: @@ -39,6 +345,40 @@ calculated_data: - N - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.34700485382101 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.171048 + - - 0.0 + - 0.0 + - 0.01959 + - - 0.0 + - 0.0 + - -1.172497 + - - 0.0 + - 0.0 + - 2.232213 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index 390d76e681..b66d18808b 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -14,13 +14,1040 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.609890516324043 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.646302204 + - -1.3956354157 + - 4.93628e-05 + - - -0.5175141763 + - 0.099892497 + - 2.36944e-05 + - - -1.5830743665 + - 0.899417151 + - -7.91872e-05 + - - 0.8312778125 + - 0.684411271 + - 0.0001097763 + - - 1.9670214037 + - -0.0055668525 + - -8.80857e-05 + - - -1.6930575423 + - -1.6946214471 + - -0.000173875 + - - -0.1636643346 + - -1.8286231476 + - -0.8786732674 + - - -0.1640599076 + - -1.8285259995 + - 0.8790396278 + - - -2.589760542 + - 0.5013709482 + - -0.0001754992 + - - -1.4740115877 + - 1.9771740295 + - -8.01944e-05 + - - 0.870493071 + - 1.7696591372 + - 0.0003259513 + - - 1.9807544944 + - -1.0883042076 + - -0.0003212893 + - - 2.9248555325 + - 0.4967587825 + - -3.48183e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.251811004960764 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.646302204 + - -1.3956354157 + - 4.93628e-05 + - - -0.5175141763 + - 0.099892497 + - 2.36944e-05 + - - -1.5830743665 + - 0.899417151 + - -7.91872e-05 + - - 0.8312778125 + - 0.684411271 + - 0.0001097763 + - - 1.9670214037 + - -0.0055668525 + - -8.80857e-05 + - - -1.6930575423 + - -1.6946214471 + - -0.000173875 + - - -0.1636643346 + - -1.8286231476 + - -0.8786732674 + - - -0.1640599076 + - -1.8285259995 + - 0.8790396278 + - - -2.589760542 + - 0.5013709482 + - -0.0001754992 + - - -1.4740115877 + - 1.9771740295 + - -8.01944e-05 + - - 0.870493071 + - 1.7696591372 + - 0.0003259513 + - - 1.9807544944 + - -1.0883042076 + - -0.0003212893 + - - 2.9248555325 + - 0.4967587825 + - -3.48183e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.12535270992921 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.646302204 + - -1.3956354157 + - 4.93628e-05 + - - -0.5175141763 + - 0.099892497 + - 2.36944e-05 + - - -1.5830743665 + - 0.899417151 + - -7.91872e-05 + - - 0.8312778125 + - 0.684411271 + - 0.0001097763 + - - 1.9670214037 + - -0.0055668525 + - -8.80857e-05 + - - -1.6930575423 + - -1.6946214471 + - -0.000173875 + - - -0.1636643346 + - -1.8286231476 + - -0.8786732674 + - - -0.1640599076 + - -1.8285259995 + - 0.8790396278 + - - -2.589760542 + - 0.5013709482 + - -0.0001754992 + - - -1.4740115877 + - 1.9771740295 + - -8.01944e-05 + - - 0.870493071 + - 1.7696591372 + - 0.0003259513 + - - 1.9807544944 + - -1.0883042076 + - -0.0003212893 + - - 2.9248555325 + - 0.4967587825 + - -3.48183e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.283406603290086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.646302204 + - -1.3956354157 + - 4.93628e-05 + - - -0.5175141763 + - 0.099892497 + - 2.36944e-05 + - - -1.5830743665 + - 0.899417151 + - -7.91872e-05 + - - 0.8312778125 + - 0.684411271 + - 0.0001097763 + - - 1.9670214037 + - -0.0055668525 + - -8.80857e-05 + - - -1.6930575423 + - -1.6946214471 + - -0.000173875 + - - -0.1636643346 + - -1.8286231476 + - -0.8786732674 + - - -0.1640599076 + - -1.8285259995 + - 0.8790396278 + - - -2.589760542 + - 0.5013709482 + - -0.0001754992 + - - -1.4740115877 + - 1.9771740295 + - -8.01944e-05 + - - 0.870493071 + - 1.7696591372 + - 0.0003259513 + - - 1.9807544944 + - -1.0883042076 + - -0.0003212893 + - - 2.9248555325 + - 0.4967587825 + - -3.48183e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.2197455327385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.653869 + - -1.400531 + - -2.6e-05 + - - -0.520264 + - 0.098162 + - -1.5e-05 + - - -1.591351 + - 0.906465 + - -3.2e-05 + - - 0.833116 + - 0.680907 + - 1.5e-05 + - - 1.981685 + - -0.004592 + - 3.4e-05 + - - -1.708296 + - -1.707401 + - -4.9e-05 + - - -0.167511 + - -1.839169 + - -0.88606 + - - -0.167547 + - -1.839179 + - 0.886023 + - - -2.609341 + - 0.508506 + - -5.5e-05 + - - -1.481236 + - 1.994449 + - -2.4e-05 + - - 0.8735 + - 1.776023 + - 2.2e-05 + - - 2.009609 + - -1.097486 + - 2.9e-05 + - - 2.944463 + - 0.511252 + - 5.6e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.573089685501422 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.650336 + - -1.39645 + - -2.6e-05 + - - -0.516612 + - 0.098249 + - -1.5e-05 + - - -1.581388 + - 0.89974 + - -3.1e-05 + - - 0.830386 + - 0.679616 + - 1.5e-05 + - - 1.970206 + - -0.003666 + - 3.5e-05 + - - -1.697543 + - -1.695453 + - -4.9e-05 + - - -0.168532 + - -1.830552 + - -0.879466 + - - -0.168569 + - -1.830562 + - 0.879429 + - - -2.589929 + - 0.505075 + - -5.4e-05 + - - -1.473762 + - 1.977995 + - -2.3e-05 + - - 0.86928 + - 1.765151 + - 2.1e-05 + - - 1.99434 + - -1.08668 + - 3.0e-05 + - - 2.925416 + - 0.504945 + - 5.7e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.629339885239244 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.651493 + - -1.397261 + - -2.6e-05 + - - -0.513422 + - 0.098916 + - -1.5e-05 + - - -1.583519 + - 0.901911 + - -3.0e-05 + - - 0.828965 + - 0.678478 + - 1.4e-05 + - - 1.975081 + - -0.003593 + - 3.3e-05 + - - -1.699663 + - -1.692493 + - -5.6e-05 + - - -0.171186 + - -1.834992 + - -0.878704 + - - -0.171236 + - -1.834999 + - 0.878676 + - - -2.591152 + - 0.507047 + - -5.1e-05 + - - -1.477405 + - 1.979668 + - -2.1e-05 + - - 0.865702 + - 1.763835 + - 1.9e-05 + - - 2.003293 + - -1.085501 + - 2.9e-05 + - - 2.928993 + - 0.506389 + - 5.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.63980694005946 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.652024 + - -1.404522 + - -2.5e-05 + - - -0.519776 + - 0.104676 + - -1.5e-05 + - - -1.578854 + - 0.897962 + - -3.3e-05 + - - 0.839195 + - 0.683348 + - 1.6e-05 + - - 1.969016 + - -1.1e-05 + - 3.4e-05 + - - -1.693829 + - -1.69738 + - -4.7e-05 + - - -0.176118 + - -1.829083 + - -0.877971 + - - -0.176154 + - -1.829092 + - 0.877937 + - - -2.578925 + - 0.509479 + - -5.5e-05 + - - -1.482746 + - 1.967588 + - -2.5e-05 + - - 0.876316 + - 1.758251 + - 2.4e-05 + - - 1.997821 + - -1.072029 + - 2.7e-05 + - - 2.919037 + - 0.49822 + - 5.6e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.276565107175058 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.657227 + - -1.403052 + - -2.5e-05 + - - -0.51469 + - 0.0983 + - -1.5e-05 + - - -1.586192 + - 0.904563 + - -3.2e-05 + - - 0.832818 + - 0.67912 + - 1.5e-05 + - - 1.984226 + - 6.0e-05 + - 3.4e-05 + - - -1.70773 + - -1.696907 + - -4.7e-05 + - - -0.178578 + - -1.844104 + - -0.880289 + - - -0.178612 + - -1.844113 + - 0.880252 + - - -2.596412 + - 0.511429 + - -5.3e-05 + - - -1.480023 + - 1.984095 + - -2.4e-05 + - - 0.868285 + - 1.766315 + - 2.0e-05 + - - 2.019589 + - -1.083404 + - 3.0e-05 + - - 2.937505 + - 0.515107 + - 5.6e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.4046340695235 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.655615 + - -1.400866 + - -2.5e-05 + - - -0.514364 + - 0.100234 + - -1.5e-05 + - - -1.585695 + - 0.905089 + - -3.2e-05 + - - 0.83175 + - 0.678122 + - 1.5e-05 + - - 1.982317 + - -0.000788 + - 3.4e-05 + - - -1.706643 + - -1.698164 + - -4.7e-05 + - - -0.174896 + - -1.843566 + - -0.88012 + - - -0.17493 + - -1.843575 + - 0.880084 + - - -2.597005 + - 0.512948 + - -5.4e-05 + - - -1.48212 + - 1.985552 + - -2.4e-05 + - - 0.864961 + - 1.766379 + - 2.1e-05 + - - 2.017012 + - -1.084883 + - 2.9e-05 + - - 2.938187 + - 0.510923 + - 5.6e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.680948381919768 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.655615 + - -1.400866 + - -2.5e-05 + - - -0.514364 + - 0.100234 + - -1.5e-05 + - - -1.585695 + - 0.905089 + - -3.2e-05 + - - 0.83175 + - 0.678122 + - 1.5e-05 + - - 1.982317 + - -0.000788 + - 3.4e-05 + - - -1.706643 + - -1.698164 + - -4.7e-05 + - - -0.174896 + - -1.843566 + - -0.88012 + - - -0.17493 + - -1.843575 + - 0.880084 + - - -2.597005 + - 0.512948 + - -5.4e-05 + - - -1.48212 + - 1.985552 + - -2.4e-05 + - - 0.864961 + - 1.766379 + - 2.1e-05 + - - 2.017012 + - -1.084883 + - 2.9e-05 + - - 2.938187 + - 0.510923 + - 5.6e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.048032948347597 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.65723 + - -1.403054 + - -2.5e-05 + - - -0.514689 + - 0.098293 + - -1.5e-05 + - - -1.58619 + - 0.90456 + - -3.0e-05 + - - 0.832816 + - 0.679121 + - 1.3e-05 + - - 1.984228 + - 6.6e-05 + - 3.2e-05 + - - -1.707732 + - -1.69691 + - -5.5e-05 + - - -0.178572 + - -1.84411 + - -0.880283 + - - -0.17862 + - -1.844116 + - 0.880257 + - - -2.596412 + - 0.511435 + - -5.1e-05 + - - -1.480018 + - 1.984091 + - -2.1e-05 + - - 0.868279 + - 1.766316 + - 1.8e-05 + - - 2.019591 + - -1.083398 + - 2.9e-05 + - - 2.937506 + - 0.515112 + - 5.3e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.49893832647623 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6466298812 + - -1.3956095418 + - 5.01343e-05 + - - -0.5175992287 + - 0.0999321382 + - 2.31755e-05 + - - -1.5829166809 + - 0.8995137069 + - -7.99412e-05 + - - 0.8314007854 + - 0.6841152681 + - 0.0001104752 + - - 1.9671170027 + - -0.0055477879 + - -8.89621e-05 + - - -1.6933804093 + - -1.6945645439 + - -0.0001748758 + - - -0.163863557 + - -1.8285054459 + - -0.8786351128 + - - -0.1642622136 + - -1.8284068105 + - 0.8790055022 + - - -2.5897728937 + - 0.5019613596 + - -0.0001757147 + - - -1.4739809787 + - 1.9772579691 + - -8.13952e-05 + - - 0.8704613662 + - 1.7693737223 + - 0.0003311639 + - - 1.9816068359 + - -1.0882619298 + - -0.0003259298 + - - 2.9249598665 + - 0.4967229776 + - -3.29279e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.187243987748936 + value: 21.281097451726428 class: ThermoData xyz_dict: coords: @@ -93,6 +1120,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.51989912597508 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.650336 + - -1.39645 + - -2.6e-05 + - - -0.516612 + - 0.098249 + - -1.5e-05 + - - -1.581388 + - 0.89974 + - -3.1e-05 + - - 0.830386 + - 0.679616 + - 1.5e-05 + - - 1.970206 + - -0.003666 + - 3.5e-05 + - - -1.697543 + - -1.695453 + - -4.9e-05 + - - -0.168532 + - -1.830552 + - -0.879466 + - - -0.168569 + - -1.830562 + - 0.879429 + - - -2.589929 + - 0.505075 + - -5.4e-05 + - - -1.473762 + - 1.977995 + - -2.3e-05 + - - 0.86928 + - 1.765151 + - 2.1e-05 + - - 1.99434 + - -1.08668 + - 3.0e-05 + - - 2.925416 + - 0.504945 + - 5.7e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index 7bb035980d..6a228f89b9 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -6,13 +6,481 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.282634607532792 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.2058575763 + - - 0.0 + - 0.0 + - -0.1030918521 + - - 0.0 + - 0.0 + - -1.2599815853 + - - 0.9409077998 + - 0.0 + - 1.7316312006 + - - -0.9409077998 + - 1.805e-07 + - 1.7316312006 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.177613705744758 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.2058575763 + - - 0.0 + - 0.0 + - -0.1030918521 + - - 0.0 + - 0.0 + - -1.2599815853 + - - 0.9409077998 + - 0.0 + - 1.7316312006 + - - -0.9409077998 + - 1.805e-07 + - 1.7316312006 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.451499359634985 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.2058575763 + - - 0.0 + - 0.0 + - -0.1030918521 + - - 0.0 + - 0.0 + - -1.2599815853 + - - 0.9409077998 + - 0.0 + - 1.7316312006 + - - -0.9409077998 + - 1.805e-07 + - 1.7316312006 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.490650824168723 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.2058575763 + - - 0.0 + - 0.0 + - -0.1030918521 + - - 0.0 + - 0.0 + - -1.2599815853 + - - 0.9409077998 + - 0.0 + - 1.7316312006 + - - -0.9409077998 + - 1.805e-07 + - 1.7316312006 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.383026133023455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.205339 + - - 0.0 + - 0.0 + - -0.110243 + - - 0.0 + - 0.0 + - -1.269966 + - - 0.949136 + - 0.0 + - 1.740458 + - - -0.949136 + - 0.0 + - 1.740458 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.21588384962448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.203377 + - - 0.0 + - 0.0 + - -0.103642 + - - 0.0 + - 0.0 + - -1.258502 + - - 0.939888 + - 0.0 + - 1.732407 + - - -0.939888 + - 0.0 + - 1.732407 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.218873386225927 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.203018 + - - 0.0 + - 0.0 + - -0.10531 + - - 0.0 + - 0.0 + - -1.264685 + - - 0.937711 + - 0.0 + - 1.736512 + - - -0.937711 + - 0.0 + - 1.736512 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.10629937274365 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 1.197811 + - - 0.0 + - 0.0 + - -0.098239 + - - 0.0 + - -0.0 + - -1.260231 + - - 0.925722 + - -0.0 + - 1.733353 + - - -0.925722 + - 0.0 + - 1.733353 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.930213153504871 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 1.203078 + - - 0.0 + - 0.0 + - -0.106316 + - - 0.0 + - -0.0 + - -1.267642 + - - 0.937926 + - -0.0 + - 1.738463 + - - -0.937926 + - 0.0 + - 1.738463 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.969916383663842 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.202979 + - - 0.0 + - 0.0 + - -0.105363 + - - -0.0 + - -0.0 + - -1.268784 + - - 0.938331 + - -0.0 + - 1.738607 + - - -0.938331 + - 0.0 + - 1.738607 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.977109609254681 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 1.202979 + - - -0.0 + - 0.0 + - -0.105363 + - - 0.0 + - -0.0 + - -1.268784 + - - 0.938331 + - -0.0 + - 1.738607 + - - -0.938331 + - 0.0 + - 1.738607 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.260294495583603 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.2057271069 + - - 0.0 + - 0.0 + - -0.1032254919 + - - 0.0 + - 0.0 + - -1.2598965358 + - - 0.9404751289 + - 0.0 + - 1.7320832866 + - - -0.9404751289 + - 2.231e-07 + - 1.7320832866 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.635512537331842 + value: -11.685135757439273 class: ThermoData xyz_dict: coords: @@ -45,6 +513,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.608658891759396 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.203377 + - - 0.0 + - 0.0 + - -0.103642 + - - 0.0 + - 0.0 + - -1.258502 + - - 0.939888 + - 0.0 + - 1.732407 + - - -0.939888 + - 0.0 + - 1.732407 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Lithium Bromine.yml b/input/reference_sets/main/Lithium Bromine.yml new file mode 100644 index 0000000000..de50be1c25 --- /dev/null +++ b/input/reference_sets/main/Lithium Bromine.yml @@ -0,0 +1,74 @@ +RMG_version: 3.1.0 +adjacency_list: | + 1 Li u0 p0 c0 {2,S} + 2 Br u0 p3 c0 {1,S} +calculated_data: + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.55107098761214 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 2.01859144 + - - 0.0 + - 0.0 + - -0.17312375 + isotopes: + - 7 + - 79 + symbols: + - Li + - Br +charge: 0 +class: ReferenceSpecies +datetime: 2021-09-25 15:51 +default_xyz_chemistry: + basis: def2tzvp + class: LevelOfTheory + method: wb97xd3 + software: qchem +formula: BrLi +inchi: InChI=1S/BrH.Li/h1H;/q;+1/p-1 +inchi_key: AMXOYNBUYSYVKV-UHFFFAOYSA-M +index: 432 +label: Lithium Bromine +molecular_weight: + class: ScalarQuantity + units: amu + value: 86.84500475011282 +multiplicity: 1 +preferred_reference: CCCBDB +reference_data: + CCCBDB: + class: ReferenceDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kJ/mol + value: -153.97 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 2.1704 + isotopes: + - 7 + - 79 + symbols: + - Li + - Br +smiles: '[Li]Br' diff --git a/input/reference_sets/main/Lithium Chloride.yml b/input/reference_sets/main/Lithium Chloride.yml new file mode 100644 index 0000000000..1f0baa7113 --- /dev/null +++ b/input/reference_sets/main/Lithium Chloride.yml @@ -0,0 +1,108 @@ +RMG_version: 3.1.0 +adjacency_list: | + 1 Li u0 p0 c0 {2,S} + 2 Cl u0 p3 c0 {1,S} +calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.9452605890313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.7276818055 + - - 0.0 + - 0.0 + - -0.3048850245 + isotopes: + - 7 + - 35 + symbols: + - Li + - Cl + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.09770626360069 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.7274915 + - - 0.0 + - 0.0 + - -0.30507533 + isotopes: + - 7 + - 35 + symbols: + - Li + - Cl +charge: 0 +class: ReferenceSpecies +datetime: 2021-09-25 15:51 +default_xyz_chemistry: + basis: def2tzvp + class: LevelOfTheory + method: wb97xd3 + software: qchem +formula: ClLi +inchi: InChI=1S/ClH.Li/h1H;/q;+1/p-1 +inchi_key: KWGKDLIKAYFUFQ-UHFFFAOYSA-M +index: 431 +label: Lithium Chloride +molecular_weight: + class: ScalarQuantity + units: amu + value: 42.39314218081344 +multiplicity: 1 +preferred_reference: CCCBDB +reference_data: + CCCBDB: + atomization_energy: + class: ScalarQuantity + units: kJ/mol + value: 472.93 + class: ReferenceDataEntry + thermo_data: + H298: + class: ScalarQuantity + uncertainty: 12.6 + uncertainty_type: +|- + units: kJ/mol + value: -195.72 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 2.0207 + isotopes: + - 7 + - 35 + symbols: + - Li + - Cl + zpe: + class: ScalarQuantity + units: kJ/mol + value: 3.8346283324654964 +smiles: '[Li]Cl' diff --git a/input/reference_sets/main/Lithium Fluoride.yml b/input/reference_sets/main/Lithium Fluoride.yml new file mode 100644 index 0000000000..4fa674b5ae --- /dev/null +++ b/input/reference_sets/main/Lithium Fluoride.yml @@ -0,0 +1,108 @@ +RMG_version: 3.1.0 +adjacency_list: | + 1 Li u0 p0 c0 {2,S} + 2 F u0 p3 c0 {1,S} +calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -80.93420076075435 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.1802479025 + - - 0.0 + - 0.0 + - -0.3934159675 + isotopes: + - 7 + - 19 + symbols: + - Li + - F + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -79.09873121311651 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.18030521 + - - 0.0 + - 0.0 + - -0.39335866 + isotopes: + - 7 + - 19 + symbols: + - Li + - F +charge: 0 +class: ReferenceSpecies +datetime: 2021-09-25 15:51 +default_xyz_chemistry: + basis: def2tzvp + class: LevelOfTheory + method: wb97xd3 + software: qchem +formula: FLi +inchi: InChI=1S/FH.Li/h1H;/q;+1/p-1 +inchi_key: PQXKHYXIUOZZFA-UHFFFAOYSA-M +index: 430 +label: Lithium Fluoride +molecular_weight: + class: ScalarQuantity + units: amu + value: 25.939405273131484 +multiplicity: 1 +preferred_reference: CCCBDB +reference_data: + CCCBDB: + atomization_energy: + class: ScalarQuantity + units: kJ/mol + value: 575.57 + class: ReferenceDataEntry + thermo_data: + H298: + class: ScalarQuantity + uncertainty: 8.4 + uncertainty_type: +|- + units: kJ/mol + value: -340.79 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.5639 + isotopes: + - 19 + - 7 + symbols: + - F + - Li + zpe: + class: ScalarQuantity + units: kJ/mol + value: 5.42754815276786 +smiles: '[Li]F' diff --git a/input/reference_sets/main/Lithium Hydride.yml b/input/reference_sets/main/Lithium Hydride.yml new file mode 100644 index 0000000000..7d68f3e5c1 --- /dev/null +++ b/input/reference_sets/main/Lithium Hydride.yml @@ -0,0 +1,108 @@ +RMG_version: 3.1.0 +adjacency_list: | + 1 Li u0 p0 c0 {2,S} + 2 H u0 p0 c0 {1,S} +calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.95874649939025 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.40144624 + - - 0.0 + - 0.0 + - -1.20433872 + isotopes: + - 7 + - 1 + symbols: + - Li + - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.14747211169462 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.40139697 + - - 0.0 + - 0.0 + - -1.20438799 + isotopes: + - 7 + - 1 + symbols: + - Li + - H +charge: 0 +class: ReferenceSpecies +datetime: 2021-09-25 15:51 +default_xyz_chemistry: + basis: def2tzvp + class: LevelOfTheory + method: wb97xd3 + software: qchem +formula: HLi +inchi: InChI=1S/Li.H +inchi_key: SIAPCJWMELPYOE-UHFFFAOYSA-N +index: 427 +label: Lithium Hydride +molecular_weight: + class: ScalarQuantity + units: amu + value: 7.9489716696159585 +multiplicity: 1 +preferred_reference: CCCBDB +reference_data: + CCCBDB: + atomization_energy: + class: ScalarQuantity + units: kJ/mol + value: 232.97 + class: ReferenceDataEntry + thermo_data: + H298: + class: ScalarQuantity + uncertainty: 0.04 + uncertainty_type: +|- + units: kJ/mol + value: 140.62 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.5949 + isotopes: + - 7 + - 1 + symbols: + - Li + - H + zpe: + class: ScalarQuantity + units: kJ/mol + value: 8.34936359140795 +smiles: '[Li][H]' diff --git a/input/reference_sets/main/Lithium Hydroxide.yml b/input/reference_sets/main/Lithium Hydroxide.yml new file mode 100644 index 0000000000..3e6c12d152 --- /dev/null +++ b/input/reference_sets/main/Lithium Hydroxide.yml @@ -0,0 +1,126 @@ +RMG_version: 3.1.0 +adjacency_list: | + 1 Li u0 p0 c0 {2,S} + 2 O u0 p2 c0 {1,S} {3,S} + 3 H u0 p0 c0 {2,S} +calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.333029772892836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0001962384 + - 1.2677313558 + - - 0.0 + - 0.0001967227 + - -0.3173225242 + - - -0.0 + - -0.0009850666 + - -1.2646138742 + isotopes: + - 7 + - 16 + - 1 + symbols: + - Li + - O + - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.31866107779808 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.00019624 + - 1.26773132 + - - 0.0 + - 0.0001967 + - -0.31732256 + - - 0.0 + - -0.00098511 + - -1.26461391 + isotopes: + - 7 + - 16 + - 1 + symbols: + - Li + - O + - H +charge: 0 +class: ReferenceSpecies +datetime: 2021-09-25 15:51 +default_xyz_chemistry: + basis: def2tzvp + class: LevelOfTheory + method: wb97xd3 + software: qchem +formula: HLiO +inchi: InChI=1S/Li.H2O/h;1H2/q+1;/p-1 +inchi_key: WMFOQBRAJBCJND-UHFFFAOYSA-M +index: 428 +label: Lithium Hydroxide +molecular_weight: + class: ScalarQuantity + units: amu + value: 23.948372134466013 +multiplicity: 1 +preferred_reference: CCCBDB +reference_data: + CCCBDB: + atomization_energy: + class: ScalarQuantity + units: kJ/mol + value: 847.74 + class: ReferenceDataEntry + thermo_data: + H298: + class: ScalarQuantity + uncertainty: 5.0 + uncertainty_type: +|- + units: kJ/mol + value: -229.0 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - -1.5816 + - - 0.0 + - 0.0 + - 0.9691 + isotopes: + - 16 + - 7 + - 1 + symbols: + - O + - Li + - H + zpe: + class: ScalarQuantity + uncertainty: 0.9 + uncertainty_type: +|- + units: kJ/mol + value: 30.332511723758184 +smiles: '[Li]O' diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index 003c471d0d..09d7e7d96f 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -8,13 +8,650 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.07911715682135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1872042064 + - -0.5892222772 + - 0.0 + - - 1.2187839119 + - 0.0225855867 + - 0.0 + - - 5.331e-07 + - 0.8363610345 + - 0.0 + - - -1.2188047289 + - 0.0226210074 + - 0.0 + - - -2.1871918639 + - -0.5892391174 + - 0.0 + - - 1.68374e-05 + - 1.4799133529 + - -0.8807529167 + - - 1.68374e-05 + - 1.4799133529 + - 0.8807529167 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.66057925217538 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1872042064 + - -0.5892222772 + - 0.0 + - - 1.2187839119 + - 0.0225855867 + - 0.0 + - - 5.331e-07 + - 0.8363610345 + - 0.0 + - - -1.2188047289 + - 0.0226210074 + - 0.0 + - - -2.1871918639 + - -0.5892391174 + - 0.0 + - - 1.68374e-05 + - 1.4799133529 + - -0.8807529167 + - - 1.68374e-05 + - 1.4799133529 + - 0.8807529167 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.44506185614994 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1872042064 + - -0.5892222772 + - 0.0 + - - 1.2187839119 + - 0.0225855867 + - 0.0 + - - 5.331e-07 + - 0.8363610345 + - 0.0 + - - -1.2188047289 + - 0.0226210074 + - 0.0 + - - -2.1871918639 + - -0.5892391174 + - 0.0 + - - 1.68374e-05 + - 1.4799133529 + - -0.8807529167 + - - 1.68374e-05 + - 1.4799133529 + - 0.8807529167 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.397429016398455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1872042064 + - -0.5892222772 + - 0.0 + - - 1.2187839119 + - 0.0225855867 + - 0.0 + - - 5.331e-07 + - 0.8363610345 + - 0.0 + - - -1.2188047289 + - 0.0226210074 + - 0.0 + - - -2.1871918639 + - -0.5892391174 + - 0.0 + - - 1.68374e-05 + - 1.4799133529 + - -0.8807529167 + - - 1.68374e-05 + - 1.4799133529 + - 0.8807529167 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.0460197781032 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.199964 + - -0.591491 + - -1.0e-06 + - - 1.223539 + - 0.02279 + - 1.0e-06 + - - 9.0e-06 + - 0.831389 + - 3.0e-06 + - - -1.223528 + - 0.022797 + - 0.0 + - - -2.199959 + - -0.591475 + - -3.0e-06 + - - -3.0e-06 + - 1.484459 + - -0.886826 + - - 4.0e-06 + - 1.484464 + - 0.886826 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.64013576813731 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.187751 + - -0.585341 + - 0.0 + - - 1.21788 + - 0.022995 + - 0.0 + - - 5.0e-06 + - 0.832546 + - 0.0 + - - -1.217874 + - 0.023001 + - 0.0 + - - -2.187748 + - -0.585331 + - 0.0 + - - 6.0e-06 + - 1.477531 + - -0.881397 + - - 6.0e-06 + - 1.477531 + - 0.881397 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.83197967492129 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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- 2.195445 + - -0.589706 + - 0.0 + - - 1.221936 + - 0.023743 + - 0.0 + - - 9.0e-06 + - 0.831503 + - 0.0 + - - -1.221925 + - 0.023751 + - 0.0 + - - -2.195439 + - -0.58969 + - 0.0 + - - 7.0e-06 + - 1.481672 + - -0.880847 + - - 7.0e-06 + - 1.481672 + - 0.880847 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.01462795322925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.19759 + - -0.592505 + - -1.0e-06 + - - 1.221732 + - 0.02286 + - 1.0e-06 + - - 8.0e-06 + - 0.832375 + - 2.0e-06 + - - -1.221721 + - 0.022867 + - 0.0 + - - -2.197585 + - -0.59249 + - -3.0e-06 + - - -2.0e-06 + - 1.48491 + - -0.880943 + - - 4.0e-06 + - 1.484916 + - 0.880943 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.901190115616224 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.19759 + - -0.592505 + - -1.0e-06 + - - 1.221732 + - 0.02286 + - 1.0e-06 + - - 8.0e-06 + - 0.832375 + - 2.0e-06 + - - -1.221721 + - 0.022867 + - 0.0 + - - -2.197585 + - -0.59249 + - -3.0e-06 + - - -2.0e-06 + - 1.48491 + - -0.880943 + - - 4.0e-06 + - 1.484916 + - 0.880943 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.825871916054645 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.195426 + - -0.589734 + - 4.0e-06 + - - 1.221924 + - 0.023728 + - -5.0e-06 + - - 9.0e-06 + - 0.831511 + - -1.0e-06 + - 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value: 58.976529689161474 + value: 63.799937673161665 class: ThermoData xyz_dict: coords: @@ -57,6 +694,55 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.90203164758603 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.187751 + - -0.585341 + - 0.0 + - - 1.21788 + - 0.022995 + - 0.0 + - - 5.0e-06 + - 0.832546 + - 0.0 + - - -1.217874 + - 0.023001 + - 0.0 + - - -2.187748 + - -0.585331 + - 0.0 + - - 6.0e-06 + - 1.477531 + - -0.881397 + - - 6.0e-06 + - 1.477531 + - 0.881397 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index a28044c39a..88a2589561 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -13,13 +13,975 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -73.77703504997858 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3388410666 + - 0.0 + - 0.9799468426 + - - 1.1765606731 + - 0.0 + - 0.302415749 + - - 1.2082537354 + - 0.0 + - -1.0780435511 + - - 0.0 + - 0.0 + - -1.7601344244 + - - -1.2082537354 + - -1.72e-08 + - -1.0780435511 + - - -1.1765606731 + - -6.45e-08 + - 0.302415749 + - - -2.3388410666 + - 3.75e-08 + - 0.9799468426 + - - 0.0 + - 0.0 + - 1.0254841168 + - - 2.1577895972 + - 0.0 + - -1.5936852714 + - - 0.0 + - 0.0 + - -2.8419816317 + - - -2.1577895972 + - 7.85e-08 + - -1.5936852714 + - - 0.0 + - 0.0 + - 2.105738663 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -67.7158818121878 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3388410666 + - 0.0 + - 0.9799468426 + - - 1.1765606731 + - 0.0 + - 0.302415749 + - - 1.2082537354 + - 0.0 + - -1.0780435511 + - - 0.0 + - 0.0 + - -1.7601344244 + - - -1.2082537354 + - -1.72e-08 + - -1.0780435511 + - - -1.1765606731 + - -6.45e-08 + - 0.302415749 + - - -2.3388410666 + - 3.75e-08 + - 0.9799468426 + - - 0.0 + - 0.0 + - 1.0254841168 + - - 2.1577895972 + - 0.0 + - -1.5936852714 + - - 0.0 + - 0.0 + - -2.8419816317 + - - -2.1577895972 + - 7.85e-08 + - -1.5936852714 + - - 0.0 + - 0.0 + - 2.105738663 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -72.34373337315608 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3388410666 + - 0.0 + - 0.9799468426 + - - 1.1765606731 + - 0.0 + - 0.302415749 + - - 1.2082537354 + - 0.0 + - -1.0780435511 + - - 0.0 + - 0.0 + - -1.7601344244 + - - -1.2082537354 + - -1.72e-08 + - -1.0780435511 + - - -1.1765606731 + - -6.45e-08 + - 0.302415749 + - - -2.3388410666 + - 3.75e-08 + - 0.9799468426 + - - 0.0 + - 0.0 + - 1.0254841168 + - - 2.1577895972 + - 0.0 + - -1.5936852714 + - - 0.0 + - 0.0 + - -2.8419816317 + - - -2.1577895972 + - 7.85e-08 + - -1.5936852714 + - - 0.0 + - 0.0 + - 2.105738663 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -72.33133116142517 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3388410666 + - 0.0 + - 0.9799468426 + - - 1.1765606731 + - 0.0 + - 0.302415749 + - - 1.2082537354 + - 0.0 + - -1.0780435511 + - - 0.0 + - 0.0 + - -1.7601344244 + - - -1.2082537354 + - -1.72e-08 + - -1.0780435511 + - - -1.1765606731 + - -6.45e-08 + - 0.302415749 + - - -2.3388410666 + - 3.75e-08 + - 0.9799468426 + - - 0.0 + - 0.0 + - 1.0254841168 + - - 2.1577895972 + - 0.0 + - -1.5936852714 + - - 0.0 + - 0.0 + - -2.8419816317 + - - -2.1577895972 + - 7.85e-08 + - -1.5936852714 + - - 0.0 + - 0.0 + - 2.105738663 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.571974655376216 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.339214 + - 0.0 + - 0.980745 + - - 1.189227 + - 0.0 + - 0.310714 + - - 1.213742 + - 0.0 + - -1.079631 + - - 0.0 + - 0.0 + - -1.765108 + - - -1.213742 + - 0.0 + - -1.079631 + - - -1.189227 + - 0.0 + - 0.310714 + - - -2.339214 + - 0.0 + - 0.980745 + - - 0.0 + - 0.0 + - 1.030355 + - - 2.171344 + - 0.0 + - -1.600968 + - - 0.0 + - 0.0 + - -2.856804 + - - -2.171344 + - 0.0 + - -1.600968 + - - 0.0 + - 0.0 + - 2.12021 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.57419368516878 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.334234 + - 0.0 + - 0.977863 + - - 1.17875 + - 0.0 + - 0.304233 + - - 1.207478 + - 0.0 + - -1.076927 + - - 0.0 + - 0.0 + - -1.758284 + - - -1.207478 + - 0.0 + - -1.076927 + - - -1.17875 + - 0.0 + - 0.304233 + - - -2.334234 + - 0.0 + - 0.977863 + - - 0.0 + - 0.0 + - 1.024547 + - - 2.155775 + - 0.0 + - -1.59545 + - - 0.0 + - 0.0 + - -2.840315 + - - -2.155775 + - 0.0 + - -1.59545 + - - 0.0 + - 0.0 + - 2.104988 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.85696324630612 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.344446 + - 0.0 + - 0.982954 + - - 1.180354 + - 0.0 + - 0.304393 + - - 1.21017 + - 0.0 + - -1.079125 + - - 0.0 + - 0.0 + - -1.763068 + - - -1.21017 + - 0.0 + - -1.079125 + - - -1.180354 + - 0.0 + - 0.304393 + - - -2.344446 + - 0.0 + - 0.982954 + - - 0.0 + - 0.0 + - 1.027081 + - - 2.158814 + - 0.0 + - -1.596229 + - - 0.0 + - 0.0 + - -2.84469 + - - -2.158814 + - 0.0 + - -1.596229 + - - 0.0 + - 0.0 + - 2.107064 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -97.82644701165128 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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-0.0 + - -1.080772 + - - -1.184377 + - 0.0 + - 0.306332 + - - -2.349884 + - 0.0 + - 0.985833 + - - -0.0 + - 0.0 + - 1.028492 + - - 2.163699 + - -0.0 + - -1.597018 + - - 0.0 + - -0.0 + - -2.850085 + - - -2.163699 + - 0.0 + - -1.597018 + - - -0.0 + - 0.0 + - 2.109988 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.44399279463444 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.340761 + - -0.0 + - 0.981087 + - - 1.186766 + - -0.0 + - 0.30842 + - - 1.212528 + - -0.0 + - -1.079818 + - - -0.0 + - 0.0 + - -1.764898 + - - -1.212528 + - 0.0 + - -1.079818 + - - -1.186766 + - 0.0 + - 0.30842 + - - -2.340761 + - 0.0 + - 0.981087 + - - -0.0 + - -0.0 + - 1.028635 + - - 2.163675 + - -0.0 + - -1.597125 + - - -0.0 + - 0.0 + - -2.849232 + - - -2.163675 + - 0.0 + - -1.597125 + - - -0.0 + - -0.0 + - 2.110739 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.521974315648905 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.349884 + - -0.0 + - 0.985833 + - - 1.184377 + - -0.0 + - 0.306332 + - - 1.212734 + - -0.0 + - -1.080772 + - - -0.0 + - 0.0 + - -1.766771 + - - -1.212734 + - 0.0 + - -1.080772 + - - -1.184377 + - 0.0 + - 0.306332 + - - -2.349884 + - 0.0 + - 0.985833 + - - 0.0 + - -0.0 + - 1.028492 + - - 2.163699 + - -0.0 + - -1.597018 + - - 0.0 + - 0.0 + - -2.850085 + - - -2.163699 + - 0.0 + - -1.597018 + - - -0.0 + - -0.0 + - 2.109988 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.86582481709385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.349882 + - -0.0 + - 0.985827 + - - 1.184382 + - -0.0 + - 0.306332 + - - 1.212737 + - -0.0 + - -1.080769 + - - 0.0 + - 0.0 + - -1.766762 + - - -1.212737 + - 0.0 + - -1.080769 + - - -1.184382 + - 0.0 + - 0.306332 + - - -2.349882 + - 0.0 + - 0.985827 + - - 0.0 + - -0.0 + - 1.028492 + - - 2.163697 + - -0.0 + - -1.597023 + - - -0.0 + - 0.0 + - -2.850074 + - - -2.163697 + - 0.0 + - -1.597023 + - - -0.0 + - -0.0 + - 2.109985 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -69.77375734555166 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.338375346 + - 0.0 + - 0.9795472301 + - - 1.1769340667 + - 0.0 + - 0.3027578563 + - - 1.2082024492 + - 0.0 + - -1.0779054585 + - - 0.0 + - 0.0 + - -1.7599558709 + - - -1.2082024492 + - 5.25e-08 + - -1.0779054585 + - - -1.1769340667 + - -5.99e-08 + - 0.3027578563 + - - -2.338375346 + - 9.28e-08 + - 0.9795472301 + - - 0.0 + - 0.0 + - 1.0254256713 + - - 2.1578353827 + - 0.0 + - -1.5933562877 + - - 0.0 + - 0.0 + - -2.8418451504 + - - -2.1578353827 + - 2.184e-07 + - -1.5933562877 + - - 0.0 + - 0.0 + - 2.1056535583 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -77.64745681710093 + value: -75.30893085877305 class: ThermoData xyz_dict: coords: @@ -87,6 +1049,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.42981352896253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.334234 + - 0.0 + - 0.977863 + - - 1.17875 + - 0.0 + - 0.304233 + - - 1.207478 + - 0.0 + - -1.076927 + - - 0.0 + - 0.0 + - -1.758284 + - - -1.207478 + - 0.0 + - -1.076927 + - - -1.17875 + - 0.0 + - 0.304233 + - - -2.334234 + - 0.0 + - 0.977863 + - - 0.0 + - 0.0 + - 1.024547 + - - 2.155775 + - 0.0 + - -1.59545 + - - 0.0 + - 0.0 + - -2.840315 + - - -2.155775 + - 0.0 + - -1.59545 + - - 0.0 + - 0.0 + - 2.104988 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index 5576a5a5a4..34da4c0535 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -6,13 +6,481 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.658560732506746 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.5777e-05 + - 2.2429e-06 + - 1.25003e-05 + - - -0.2144461387 + - -0.8913654053 + - -0.5856307938 + - - -0.5317227304 + - -0.0523123193 + - 0.9476202669 + - - 1.070011562 + - 0.0622894796 + - 0.1871896801 + - - -0.324057355 + - 0.8813747877 + - -0.5492541546 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.20075114790942 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.5777e-05 + - 2.2429e-06 + - 1.25003e-05 + - - -0.2144461387 + - -0.8913654053 + - -0.5856307938 + - - -0.5317227304 + - -0.0523123193 + - 0.9476202669 + - - 1.070011562 + - 0.0622894796 + - 0.1871896801 + - - -0.324057355 + - 0.8813747877 + - -0.5492541546 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.237218211782285 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.5777e-05 + - 2.2429e-06 + - 1.25003e-05 + - - -0.2144461387 + - -0.8913654053 + - -0.5856307938 + - - -0.5317227304 + - -0.0523123193 + - 0.9476202669 + - - 1.070011562 + - 0.0622894796 + - 0.1871896801 + - - -0.324057355 + - 0.8813747877 + - -0.5492541546 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.11119909834694 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.5777e-05 + - 2.2429e-06 + - 1.25003e-05 + - - -0.2144461387 + - -0.8913654053 + - -0.5856307938 + - - -0.5317227304 + - -0.0523123193 + - 0.9476202669 + - - 1.070011562 + - 0.0622894796 + - 0.1871896801 + - - -0.324057355 + - 0.8813747877 + - -0.5492541546 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.980238514454747 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.3e-05 + - -1.0e-06 + - -9.0e-06 + - - -0.216361 + - -0.899558 + - -0.591066 + - - -0.536481 + - -0.052799 + - 0.956433 + - - 1.079643 + - 0.062868 + - 0.188937 + - - -0.326947 + - 0.889479 + - -0.554357 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.953782577077504 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.3e-05 + - 1.0e-06 + - -8.0e-06 + - - -0.214603 + - -0.892239 + - -0.586252 + - - -0.532118 + - -0.052374 + - 0.948648 + - - 1.070859 + - 0.062359 + - 0.187397 + - - -0.324284 + - 0.882241 + - -0.549847 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.852824478293112 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.6e-05 + - 0.0 + - -5.0e-06 + - - -0.214651 + - -0.892465 + - -0.586395 + - - -0.532268 + - -0.052376 + - 0.948875 + - - 1.071133 + - 0.062367 + - 0.187433 + - - -0.324377 + - 0.882464 + - -0.54997 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.451769292677795 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.6e-05 + - -2.0e-06 + - -1.3e-05 + - - -0.213401 + - -0.887287 + - -0.583002 + - - -0.529158 + - -0.052072 + - 0.943382 + - - 1.064904 + - 0.062006 + - 0.186358 + - - -0.322488 + - 0.877344 + - -0.546788 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.034062557705976 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.6e-05 + - -2.0e-06 + - -1.2e-05 + - - -0.214942 + - -0.89369 + - -0.587208 + - - -0.532977 + - -0.052448 + - 0.950189 + - - 1.07259 + - 0.062453 + - 0.187703 + - - -0.324815 + - 0.883675 + - -0.550733 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.251359008056657 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.6e-05 + - -3.0e-06 + - -1.3e-05 + - - -0.215165 + - -0.894623 + - -0.587822 + - - -0.533533 + - -0.052502 + - 0.951182 + - - 1.073708 + - 0.062518 + - 0.187899 + - - -0.325154 + - 0.884598 + - -0.551308 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.51395538742031 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.6e-05 + - -3.0e-06 + - -1.3e-05 + - - -0.215165 + - -0.894623 + - -0.587822 + - - -0.533533 + - -0.052502 + - 0.951182 + - - 1.073708 + - 0.062518 + - 0.187899 + - - -0.325154 + - 0.884598 + - -0.551308 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.870997867068066 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.53218e-05 + - 2.8839e-06 + - 1.10537e-05 + - - -0.2134906507 + - -0.8917201347 + - -0.5854372948 + - - -0.5258788703 + - -0.0560519124 + - 0.9506596797 + - - 1.070771103 + - 0.0673409062 + - 0.1809858529 + - - -0.3316135126 + - 0.8804138376 + - -0.5462745602 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.88808366754594 + value: -17.535896631952927 class: ThermoData xyz_dict: coords: @@ -45,6 +513,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.04516667726189 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.3e-05 + - 1.0e-06 + - -8.0e-06 + - - -0.214603 + - -0.892239 + - -0.586252 + - - -0.532118 + - -0.052374 + - 0.948648 + - - 1.070859 + - 0.062359 + - 0.187397 + - - -0.324284 + - 0.882241 + - -0.549847 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 2b4314e34a..99c66a953b 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -7,13 +7,585 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.293540133209105 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1495351868 + - -0.0198500478 + - 3.9787e-06 + - - -0.6592572478 + - 0.0866795386 + - 1.0498e-06 + - - 1.5171529942 + - -0.5205443126 + - 0.8917568973 + - - 1.5170887799 + - -0.5212561638 + - -0.891374127 + - - 1.5172108505 + - 1.0043411913 + - -0.0004283536 + - - -0.9005477806 + - -1.2303130457 + - 4.914e-06 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.821783439700741 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1495351868 + - -0.0198500478 + - 3.9787e-06 + - - -0.6592572478 + - 0.0866795386 + - 1.0498e-06 + - - 1.5171529942 + - -0.5205443126 + - 0.8917568973 + - - 1.5170887799 + - -0.5212561638 + - -0.891374127 + - - 1.5172108505 + - 1.0043411913 + - -0.0004283536 + - - -0.9005477806 + - -1.2303130457 + - 4.914e-06 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.216626395723565 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1495351868 + - -0.0198500478 + - 3.9787e-06 + - - -0.6592572478 + - 0.0866795386 + - 1.0498e-06 + - - 1.5171529942 + - -0.5205443126 + - 0.8917568973 + - - 1.5170887799 + - -0.5212561638 + - -0.891374127 + - - 1.5172108505 + - 1.0043411913 + - -0.0004283536 + - - -0.9005477806 + - -1.2303130457 + - 4.914e-06 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.813807224489084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1495351868 + - -0.0198500478 + - 3.9787e-06 + - - -0.6592572478 + - 0.0866795386 + - 1.0498e-06 + - - 1.5171529942 + - -0.5205443126 + - 0.8917568973 + - - 1.5170887799 + - -0.5212561638 + - -0.891374127 + - - 1.5172108505 + - 1.0043411913 + - -0.0004283536 + - - -0.9005477806 + - -1.2303130457 + - 4.914e-06 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.194666027069743 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.147601 + - -0.019574 + - -4.2e-05 + - - -0.665761 + - 0.089523 + - -0.000198 + - - 1.525495 + - -0.524056 + - 0.899355 + - - 1.525619 + - -0.524593 + - -0.899086 + - - 1.519908 + - 1.013603 + - -0.000324 + - - -0.91168 + - -1.235847 + - 0.00026 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.142491164297772 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.149669 + - -0.019813 + - -3.8e-05 + - - -0.657861 + - 0.08619 + - -0.000179 + - - 1.517367 + - -0.521075 + - 0.892866 + - - 1.517474 + - -0.521624 + - -0.89259 + - - 1.516269 + - 1.00539 + - -0.000331 + - - -0.901735 + - -1.230011 + - 0.000237 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.404771299933927 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.154548 + - -0.019548 + - -3.7e-05 + - - -0.665357 + - 0.087398 + - -0.000175 + - - 1.521288 + - -0.520864 + - 0.893187 + - - 1.52139 + - -0.521418 + - -0.892907 + - - 1.51782 + - 1.006723 + - -0.000334 + - - -0.908505 + - -1.233234 + - 0.00023 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.408798724555561 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.155053 + - -0.016803 + - -3.7e-05 + - - -0.664758 + - 0.077536 + - -0.000167 + - - 1.518419 + - -0.51739 + - 0.885248 + - - 1.518517 + - -0.517943 + - -0.884968 + - - 1.521306 + - 1.000544 + - -0.000335 + - - -0.907354 + - -1.226886 + - 0.000223 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.75229588471693 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.158019 + - -0.019972 + - -4.0e-05 + - - -0.670927 + - 0.086908 + - -0.000191 + - - 1.524561 + - -0.520658 + - 0.895182 + - - 1.524679 + - -0.521198 + - -0.894912 + - - 1.519112 + - 1.008525 + - -0.000326 + - - -0.91426 + - -1.234549 + - 0.000251 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.044004509774496 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.157008 + - -0.019371 + - -4.0e-05 + - - -0.669203 + - 0.087854 + - -0.000188 + - - 1.523824 + - -0.521718 + - 0.895914 + - - 1.523939 + - -0.522262 + - -0.895641 + - - 1.519243 + - 1.010167 + - -0.000328 + - - -0.913629 + - -1.235613 + - 0.000247 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.605761357866784 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.157008 + - -0.019371 + - -4.0e-05 + - - -0.669203 + - 0.087854 + - -0.000188 + - - 1.523824 + - -0.521718 + - 0.895914 + - - 1.523939 + - -0.522262 + - -0.895641 + - - 1.519243 + - 1.010167 + - -0.000328 + - - -0.913629 + - -1.235613 + - 0.000247 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.70638303905296 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.158028 + - -0.019973 + - -3.7e-05 + - - -0.670945 + - 0.086908 + - -0.000179 + - - 1.524594 + - -0.520658 + - 0.895174 + - - 1.524701 + - -0.52121 + - -0.894896 + - - 1.519086 + - 1.008533 + - -0.000332 + - - -0.914281 + - -1.234543 + - 0.000235 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.343813108651964 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1491532065 + - -0.0197006373 + - 3.776e-06 + - - -0.6592953132 + - 0.0865724729 + - 1.027e-06 + - - 1.5178046976 + - -0.5200890777 + - 0.891719169 + - - 1.5177425627 + - -0.5207714205 + - -0.8913526311 + - - 1.5162880555 + - 1.0047617185 + - -0.0004105434 + - - -0.8980295437 + - -1.2308569625 + - 4.9182e-06 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.039550217165974 + value: -6.260648554680001 class: ThermoData xyz_dict: coords: @@ -51,6 +623,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.854128449962412 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.149669 + - -0.019813 + - -3.8e-05 + - - -0.657861 + - 0.08619 + - -0.000179 + - - 1.517367 + - -0.521075 + - 0.892866 + - - 1.517474 + - -0.521624 + - -0.89259 + - - 1.516269 + - 1.00539 + - -0.000331 + - - -0.901735 + - -1.230011 + - 0.000237 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 3d9d3608e6..479d8397a5 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -5,13 +5,455 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.91939388713185 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.61274e-05 + - 1.82073e-05 + - -0.1484052646 + - - 0.344760323 + - -0.9545212294 + - 0.2967708666 + - - -0.9991067171 + - 0.1787229703 + - 0.2968440109 + - - 0.6544431582 + - 0.7756890156 + - 0.2968167098 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.7696214315151 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.61274e-05 + - 1.82073e-05 + - -0.1484052646 + - - 0.344760323 + - -0.9545212294 + - 0.2967708666 + - - -0.9991067171 + - 0.1787229703 + - 0.2968440109 + - - 0.6544431582 + - 0.7756890156 + - 0.2968167098 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.68351983318974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.61274e-05 + - 1.82073e-05 + - -0.1484052646 + - - 0.344760323 + - -0.9545212294 + - 0.2967708666 + - - -0.9991067171 + - 0.1787229703 + - 0.2968440109 + - - 0.6544431582 + - 0.7756890156 + - 0.2968167098 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.74647569262926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.61274e-05 + - 1.82073e-05 + - -0.1484052646 + - - 0.344760323 + - -0.9545212294 + - 0.2967708666 + - - -0.9991067171 + - 0.1787229703 + - 0.2968440109 + - - 0.6544431582 + - 0.7756890156 + - 0.2968167098 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.09097675729482 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -2.3e-05 + - -0.209601 + - - 0.341389 + - -0.94538 + - 0.317194 + - - -0.989352 + - 0.177024 + - 0.317286 + - - 0.648053 + - 0.768287 + - 0.317148 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.86389081789565 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-05 + - -1.0e-05 + - -0.15359 + - - 0.345025 + - -0.95548 + - 0.298489 + - - -0.999901 + - 0.178917 + - 0.298581 + - - 0.654946 + - 0.776483 + - 0.298546 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.10273699352116 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 8.0e-06 + - -9.0e-06 + - -0.155325 + - - 0.34498 + - -0.955338 + - 0.299067 + - - -0.999778 + - 0.178886 + - 0.299159 + - - 0.654869 + - 0.77637 + - 0.299125 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.42484199600028 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 7.0e-06 + - -9.0e-06 + - -0.171896 + - - 0.344765 + - -0.95474 + - 0.304591 + - - -0.999152 + - 0.178775 + - 0.304684 + - - 0.65446 + - 0.775884 + - 0.304647 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.37701665201258 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.5e-05 + - -0.192611 + - - 0.341909 + - -0.946815 + - 0.311507 + - - -0.990857 + - 0.177295 + - 0.3116 + - - 0.649029 + - 0.769444 + - 0.31153 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.6863889600497 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.3e-05 + - -6.3e-05 + - -0.219991 + - - 0.337607 + - -0.934849 + - 0.320713 + - - -0.978337 + - 0.175071 + - 0.320807 + - - 0.640854 + - 0.75975 + - 0.320497 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.14089610736249 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.3e-05 + - -6.3e-05 + - -0.219991 + - - 0.337607 + - -0.934849 + - 0.320713 + - - -0.978337 + - 0.175071 + - 0.320807 + - - 0.640854 + - 0.75975 + - 0.320497 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.45344804567124 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.0e-06 + - -1.1e-05 + - -0.192617 + - - 0.341905 + - -0.946815 + - 0.311501 + - - -0.990856 + - 0.177291 + - 0.311593 + - - 0.649028 + - 0.769443 + - 0.31155 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.44332922289279 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.05316e-05 + - 1.17686e-05 + - -0.1529725623 + - - 0.3098991394 + - -0.9646297267 + - 0.3059189882 + - - -0.9903867901 + - 0.2139478978 + - 0.3059682769 + - - 0.6805508403 + - 0.7506112172 + - 0.3059481083 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.8626175327632 + value: 37.65081008722172 class: ThermoData xyz_dict: coords: @@ -39,6 +481,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.73658706595868 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-05 + - -1.0e-05 + - -0.15359 + - - 0.345025 + - -0.95548 + - 0.298489 + - - -0.999901 + - 0.178917 + - 0.298581 + - - 0.654946 + - 0.776483 + - 0.298546 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 @@ -68,5 +544,5 @@ reference_data: units: kJ/mol value: 137.63 class: ThermoData -smiles: '[CH3-]' +smiles: '[CH-]' symmetry_number: 3.0 diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index e660614720..6c48c43e73 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -6,13 +6,520 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.547250027350195 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5841160363 + - -0.0289243928 + - 0.0 + - - -0.6643464052 + - 0.1546970861 + - -1.5e-09 + - - 1.2439644037 + - 0.8372937182 + - 0.0 + - - 1.0640097685 + - -1.0110226802 + - 0.0 + - - -1.1622455536 + - -0.7356042841 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.4140996393589 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5841160363 + - -0.0289243928 + - 0.0 + - - -0.6643464052 + - 0.1546970861 + - -1.5e-09 + - - 1.2439644037 + - 0.8372937182 + - 0.0 + - - 1.0640097685 + - -1.0110226802 + - 0.0 + - - -1.1622455536 + - -0.7356042841 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.623985003490176 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5841160363 + - -0.0289243928 + - 0.0 + - - -0.6643464052 + - 0.1546970861 + - -1.5e-09 + - - 1.2439644037 + - 0.8372937182 + - 0.0 + - - 1.0640097685 + - -1.0110226802 + - 0.0 + - - -1.1622455536 + - -0.7356042841 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.73482262537871 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5841160363 + - -0.0289243928 + - 0.0 + - - -0.6643464052 + - 0.1546970861 + - -1.5e-09 + - - 1.2439644037 + - 0.8372937182 + - 0.0 + - - 1.0640097685 + - -1.0110226802 + - 0.0 + - - -1.1622455536 + - -0.7356042841 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.343537193587196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.578807 + - -0.028552 + - 0.0 + - - -0.67197 + - 0.159081 + - 0.0 + - - 1.252818 + - 0.842417 + - 0.0 + - - 1.073424 + - -1.017476 + - 0.0 + - - -1.16758 + - -0.73903 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.39374078839246 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.583169 + - -0.030039 + - 0.0 + - - -0.66385 + - 0.15375 + - 0.0 + - - 1.243337 + - 0.837603 + - 0.0 + - - 1.068261 + - -1.011342 + - 0.0 + - - -1.165419 + - -0.733533 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.965736945832948 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.584368 + - -0.030512 + - 0.0 + - - -0.665274 + - 0.153765 + - 0.0 + - - 1.244736 + - 0.837094 + - 0.0 + - - 1.073196 + - -1.010234 + - 0.0 + - - -1.171528 + - -0.733674 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.715673508222658 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.591326 + - -0.033502 + - -0.0 + - - -0.653741 + - 0.135282 + - 0.0 + - - 1.237584 + - 0.825112 + - 0.0 + - - 1.091293 + - -0.991238 + - 0.0 + - - -1.200963 + - -0.719215 + - -0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.355021358981862 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.582319 + - -0.031533 + - -0.0 + - - -0.669383 + - 0.158498 + - 0.0 + - - 1.245515 + - 0.836213 + - -0.0 + - - 1.07565 + - -1.011588 + - -0.0 + - - -1.168603 + - -0.73515 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.62170774553368 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.581923 + - -0.031669 + - -0.0 + - - -0.670632 + - 0.158066 + - 0.0 + - - 1.247216 + - 0.83579 + - -0.0 + - - 1.077822 + - -1.010619 + - 0.0 + - - -1.17083 + - -0.735128 + - -0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.655875823597402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.581923 + - -0.031669 + - -0.0 + - - -0.670632 + - 0.158066 + - 0.0 + - - 1.247216 + - 0.83579 + - -0.0 + - - 1.077822 + - -1.010619 + - 0.0 + - - -1.17083 + - -0.735128 + - -0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.465877630338703 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.582325 + - -0.031534 + - -0.0 + - - -0.669384 + - 0.158502 + - -0.0 + - - 1.245516 + - 0.836212 + - 0.0 + - - 1.075644 + - -1.011587 + - 0.0 + - - -1.168603 + - -0.735154 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.46316642513899 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.58376897 + - -0.0288725994 + - 0.0 + - - -0.6645144426 + - 0.154544688 + - 0.0 + - - 1.2427083677 + - 0.8381702882 + - 0.0 + - - 1.0668265429 + - -1.0096081449 + - 0.0 + - - -1.160547632 + - -0.7371393632 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.013944812395923 + value: 20.975790673538157 class: ThermoData xyz_dict: coords: @@ -45,6 +552,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.719402701621 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.583169 + - -0.030039 + - 0.0 + - - -0.66385 + - 0.15375 + - 0.0 + - - 1.243337 + - 0.837603 + - 0.0 + - - 1.068261 + - -1.011342 + - 0.0 + - - -1.165419 + - -0.733533 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index 55f0cd8d6b..d859a417b3 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -7,13 +7,321 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.084936447392245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6645920876 + - -0.0203784853 + - 8.151e-07 + - - -0.7468365293 + - 0.1223609799 + - 1.2417e-06 + - - 1.0241890919 + - -0.5439739355 + - 0.8902419114 + - - 1.0839109172 + - 0.9834889437 + - -0.0002060557 + - - 1.0241493608 + - -0.5443176426 + - -0.8900523883 + - - -1.1451096614 + - -0.7518142932 + - 1.7079e-06 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.36502369485362 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6645920876 + - -0.0203784853 + - 8.151e-07 + - - -0.7468365293 + - 0.1223609799 + - 1.2417e-06 + - - 1.0241890919 + - -0.5439739355 + - 0.8902419114 + - - 1.0839109172 + - 0.9834889437 + - -0.0002060557 + - - 1.0241493608 + - -0.5443176426 + - -0.8900523883 + - - -1.1451096614 + - -0.7518142932 + - 1.7079e-06 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.56910049246423 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6645920876 + - -0.0203784853 + - 8.151e-07 + - - -0.7468365293 + - 0.1223609799 + - 1.2417e-06 + - - 1.0241890919 + - -0.5439739355 + - 0.8902419114 + - - 1.0839109172 + - 0.9834889437 + - -0.0002060557 + - - 1.0241493608 + - -0.5443176426 + - -0.8900523883 + - - -1.1451096614 + - -0.7518142932 + - 1.7079e-06 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.31677177990694 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6645920876 + - -0.0203784853 + - 8.151e-07 + - - -0.7468365293 + - 0.1223609799 + - 1.2417e-06 + - - 1.0241890919 + - -0.5439739355 + - 0.8902419114 + - - 1.0839109172 + - 0.9834889437 + - -0.0002060557 + - - 1.0241493608 + - -0.5443176426 + - -0.8900523883 + - - -1.1451096614 + - -0.7518142932 + - 1.7079e-06 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.18048239625529 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.646541 + - -0.019909 + - -1.5e-05 + - - -0.745381 + - 0.124315 + - -6.0e-05 + - - 1.028729 + - -0.547648 + - 0.895039 + - - 1.086673 + - 0.987527 + - -0.000184 + - - 1.028755 + - -0.547959 + - -0.894875 + - - -1.140422 + - -0.750961 + - 8.2e-05 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.89269645249318 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.656246 + - -0.021246 + - -1.5e-05 + - - -0.751175 + - 0.127537 + - -6.3e-05 + - - 1.028569 + - -0.54734 + - 0.891848 + - - 1.083052 + - 0.9855 + - -0.000183 + - - 1.028597 + - -0.547649 + - -0.891684 + - - -1.140393 + - -0.751435 + - 8.4e-05 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.67412786636408 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6632156762 + - -0.0200222857 + - 6.434e-07 + - - -0.7467295804 + - 0.1222277071 + - 1.1912e-06 + - - 1.0256532109 + - -0.543528317 + - 0.8899539569 + - - 1.082980302 + - 0.9838402603 + - -0.0001643378 + - - 1.0256194713 + - -0.5438012582 + - -0.8898040764 + - - -1.1397103983 + - -0.7541986278 + - 1.0676e-06 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.07494927837835 + value: -47.131947120554955 class: ThermoData xyz_dict: coords: @@ -51,6 +359,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.404529425791544 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659709 + - -0.020405 + - -1.4e-05 + - - -0.743498 + - 0.121564 + - -5.8e-05 + - - 1.023505 + - -0.544904 + - 0.890883 + - - 1.082081 + - 0.983593 + - -0.000184 + - - 1.023529 + - -0.545215 + - -0.890718 + - - -1.140431 + - -0.749267 + - 8.0e-05 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index 0fdc374b63..66c43de068 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -6,13 +6,481 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.819965401772343 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5455214909 + - -2.676e-06 + - 1.9934e-06 + - - 0.7952412615 + - 1.7818e-05 + - -1.35605e-05 + - - -1.0295882052 + - -0.6658617435 + - -0.7748761538 + - - -1.0297854046 + - 1.0040287138 + - -0.1890695115 + - - -1.0294275369 + - -0.3382934586 + - 0.9640421892 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.304039507881285 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5455214909 + - -2.676e-06 + - 1.9934e-06 + - - 0.7952412615 + - 1.7818e-05 + - -1.35605e-05 + - - -1.0295882052 + - -0.6658617435 + - -0.7748761538 + - - -1.0297854046 + - 1.0040287138 + - -0.1890695115 + - - -1.0294275369 + - -0.3382934586 + - 0.9640421892 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.583341136508423 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5455214909 + - -2.676e-06 + - 1.9934e-06 + - - 0.7952412615 + - 1.7818e-05 + - -1.35605e-05 + - - -1.0295882052 + - -0.6658617435 + - -0.7748761538 + - - -1.0297854046 + - 1.0040287138 + - -0.1890695115 + - - -1.0294275369 + - -0.3382934586 + - 0.9640421892 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.26017278431912 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5455214909 + - -2.676e-06 + - 1.9934e-06 + - - 0.7952412615 + - 1.7818e-05 + - -1.35605e-05 + - - -1.0295882052 + - -0.6658617435 + - -0.7748761538 + - - -1.0297854046 + - 1.0040287138 + - -0.1890695115 + - - -1.0294275369 + - -0.3382934586 + - 0.9640421892 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.047818027903766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.492924 + - -1.8e-05 + - 1.3e-05 + - - 0.798939 + - 0.000102 + - -8.9e-05 + - - -1.048363 + - -0.671923 + - -0.781968 + - - -1.048462 + - 1.013107 + - -0.190779 + - - -1.048273 + - -0.341379 + - 0.972908 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.856896030672395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.525902 + - -1.9e-05 + - 9.0e-06 + - - 0.791795 + - 9.1e-05 + - -8.0e-05 + - - -1.034975 + - -0.667379 + - -0.776673 + - - -1.035083 + - 1.006249 + - -0.189476 + - - -1.034916 + - -0.339054 + - 0.966304 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.026910431114086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.605197 + - 0.026382 + - 0.030726 + - - 0.754859 + - -0.026276 + - -0.030699 + - - -0.961134 + - -0.657623 + - -0.765274 + - - -1.013886 + - 1.018019 + - -0.20957 + - - -1.013723 + - -0.360613 + - 0.974901 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.62075792650691 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.525686 + - -1.9e-05 + - 1.4e-05 + - - 0.822484 + - 9.3e-05 + - -7.9e-05 + - - -1.045292 + - -0.656896 + - -0.764482 + - - -1.045388 + - 0.99046 + - -0.18652 + - - -1.045199 + - -0.333748 + - 0.951152 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.05227376174435 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.50357 + - -1.7e-05 + - 1.2e-05 + - - 0.800812 + - 9.4e-05 + - -7.5e-05 + - - -1.045439 + - -0.67134 + - -0.781304 + - - -1.045539 + - 1.012247 + - -0.190633 + - - -1.045346 + - -0.341096 + - 0.972085 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.038909960386704 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.502644 + - -1.7e-05 + - 1.4e-05 + - - 0.801155 + - 9.4e-05 + - -7.9e-05 + - - -1.045862 + - -0.668966 + - -0.778541 + - - -1.045963 + - 1.008667 + - -0.189959 + - - -1.045768 + - -0.33989 + - 0.96865 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.288699126805863 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.502644 + - -1.7e-05 + - 1.4e-05 + - - 0.801155 + - 9.4e-05 + - -7.9e-05 + - - -1.045862 + - -0.668966 + - -0.778541 + - - -1.045963 + - 1.008667 + - -0.189959 + - - -1.045768 + - -0.33989 + - 0.96865 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.719523059033413 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5334120703 + - -1.40994e-05 + - 1.65043e-05 + - - 0.7902505012 + - 1.83251e-05 + - -1.7473e-05 + - - -1.0406094276 + - -0.2227900261 + - -0.997346574 + - - -1.0406107324 + - 0.9751650697 + - 0.3057835537 + - - -1.0403114272 + - -0.7524370483 + - 0.6916037786 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.588009018161788 + value: -30.20885592800686 class: ThermoData xyz_dict: coords: @@ -45,6 +513,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.389797805932478 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.525902 + - -1.9e-05 + - 9.0e-06 + - - 0.791795 + - 9.1e-05 + - -8.0e-05 + - - -1.034975 + - -0.667379 + - -0.776673 + - - -1.035083 + - 1.006249 + - -0.189476 + - - -1.034916 + - -0.339054 + - 0.966304 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index f8f770909f..284725f08a 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -7,13 +7,520 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.726853568033487 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5739933176 + - -1.14398e-05 + - -0.0133677092 + - - 0.7894550931 + - -5.3756e-06 + - -0.0072625702 + - - -1.0010866888 + - -0.9074666013 + - -0.4563258459 + - - -0.8695627643 + - 0.0004269137 + - 1.0516133539 + - - -1.0010313862 + - 0.9071513312 + - -0.4569806914 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.963019436958443 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5739933176 + - -1.14398e-05 + - -0.0133677092 + - - 0.7894550931 + - -5.3756e-06 + - -0.0072625702 + - - -1.0010866888 + - -0.9074666013 + - -0.4563258459 + - - -0.8695627643 + - 0.0004269137 + - 1.0516133539 + - - -1.0010313862 + - 0.9071513312 + - -0.4569806914 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.3401679173213665 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5739933176 + - -1.14398e-05 + - -0.0133677092 + - - 0.7894550931 + - -5.3756e-06 + - -0.0072625702 + - - -1.0010866888 + - -0.9074666013 + - -0.4563258459 + - - -0.8695627643 + - 0.0004269137 + - 1.0516133539 + - - -1.0010313862 + - 0.9071513312 + - -0.4569806914 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.631383029494217 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5739933176 + - -1.14398e-05 + - -0.0133677092 + - - 0.7894550931 + - -5.3756e-06 + - -0.0072625702 + - - -1.0010866888 + - -0.9074666013 + - -0.4563258459 + - - -0.8695627643 + - 0.0004269137 + - 1.0516133539 + - - -1.0010313862 + - 0.9071513312 + - -0.4569806914 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.4598069509690035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.560703 + - 3.0e-06 + - -0.016123 + - - 0.790266 + - -1.6e-05 + - -0.003147 + - - -1.008284 + - -0.913162 + - -0.459029 + - - -0.869252 + - 0.000414 + - 1.055688 + - - -1.008247 + - 0.912856 + - -0.459711 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.261625519452416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.570533 + - 5.0e-06 + - -0.01385 + - - 0.786261 + - -1.8e-05 + - -0.006207 + - - -1.001741 + - -0.908189 + - -0.456659 + - - -0.868502 + - 0.000411 + - 1.051731 + - - -1.001705 + - 0.907885 + - -0.457338 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.00565500210056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.570712 + - 3.0e-06 + - -0.014949 + - - 0.791698 + - -1.7e-05 + - -0.00628 + - - -1.0034 + - -0.908944 + - -0.456211 + - - -0.870443 + - 0.000413 + - 1.052005 + - - -1.003362 + - 0.90864 + - -0.456889 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.417122164488369 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.604342 + - 4.0e-05 + - 0.006319 + - - 0.839468 + - -2.6e-05 + - -0.019532 + - - -1.003507 + - -0.889269 + - -0.461592 + - - -0.884264 + - 0.000387 + - 1.054738 + - - -1.003574 + - 0.888963 + - -0.462257 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.161197226094039 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.569385 + - 9.0e-06 + - -0.015443 + - - 0.795871 + - -2.0e-05 + - -0.004912 + - - -1.006083 + - -0.90942 + - -0.456763 + - - -0.870571 + - 0.000407 + - 1.052243 + - - -1.006051 + - 0.909119 + - -0.457449 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.916180490660457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.566214 + - 9.0e-06 + - -0.014766 + - - 0.795756 + - -2.0e-05 + - -0.004544 + - - -1.007531 + - -0.908726 + - -0.457911 + - - -0.870731 + - 0.000409 + - 1.053494 + - - -1.007499 + - 0.908423 + - -0.458597 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.0347394162245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.566214 + - 9.0e-06 + - -0.014766 + - - 0.795756 + - -2.0e-05 + - -0.004544 + - - -1.007531 + - -0.908726 + - -0.457911 + - - -0.870731 + - 0.000409 + - 1.053494 + - - -1.007499 + - 0.908423 + - -0.458597 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.625058650285387 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.569387 + - 5.0e-06 + - -0.015438 + - - 0.79587 + - -1.8e-05 + - -0.004907 + - - -1.006089 + - -0.909417 + - -0.456775 + - - -0.87056 + - 0.000411 + - 1.052251 + - - -1.006053 + - 0.909113 + - -0.457455 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.4497241319538436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5736546053 + - -7.6127e-06 + - -0.0132645635 + - - 0.7894654525 + - -3.8866e-06 + - -0.0074049633 + - - -1.002406892 + - -0.907044755 + - -0.4562581176 + - - -0.8690226809 + - 0.0002893308 + - 1.0517867711 + - - -1.0023664154 + - 0.906832193 + - -0.4567015664 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.764983986261876 + value: 3.145398623140351 class: ThermoData xyz_dict: coords: @@ -46,6 +553,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.5981491456146264 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.570533 + - 5.0e-06 + - -0.01385 + - - 0.786261 + - -1.8e-05 + - -0.006207 + - - -1.001741 + - -0.908189 + - -0.456659 + - - -0.868502 + - 0.000411 + - 1.051731 + - - -1.001705 + - 0.907885 + - -0.457338 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index 6aa5d723d0..5466c11118 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -11,13 +11,845 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.615114237291174 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1413370088 + - -0.6400672172 + - 0.0960228834 + - - 1.2380748635 + - 0.055083936 + - -0.033961046 + - - 0.0602528856 + - 0.9333095461 + - -0.2072852861 + - - -1.0790580166 + - 0.4369205845 + - 0.4324915834 + - - -1.5475586055 + - -0.775530866 + - -0.1353451042 + - - -0.103088903 + - 1.0677524197 + - -1.2834884811 + - - 0.2855879996 + - 1.9041570529 + - 0.2311440801 + - - -1.7913165425 + - -0.6409077683 + - -1.1946662047 + - - -2.4464086661 + - -1.0496069554 + - 0.4095966877 + - - -0.8062836787 + - -1.5734646015 + - -0.0351303157 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.019554045570154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1413370088 + - -0.6400672172 + - 0.0960228834 + - - 1.2380748635 + - 0.055083936 + - -0.033961046 + - - 0.0602528856 + - 0.9333095461 + - -0.2072852861 + - - -1.0790580166 + - 0.4369205845 + - 0.4324915834 + - - -1.5475586055 + - -0.775530866 + - -0.1353451042 + - - -0.103088903 + - 1.0677524197 + - -1.2834884811 + - - 0.2855879996 + - 1.9041570529 + - 0.2311440801 + - - -1.7913165425 + - -0.6409077683 + - -1.1946662047 + - - -2.4464086661 + - -1.0496069554 + - 0.4095966877 + - - -0.8062836787 + - -1.5734646015 + - -0.0351303157 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.514453119103902 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1413370088 + - -0.6400672172 + - 0.0960228834 + - - 1.2380748635 + - 0.055083936 + - -0.033961046 + - - 0.0602528856 + - 0.9333095461 + - -0.2072852861 + - - -1.0790580166 + - 0.4369205845 + - 0.4324915834 + - - -1.5475586055 + - -0.775530866 + - -0.1353451042 + - - -0.103088903 + - 1.0677524197 + - -1.2834884811 + - - 0.2855879996 + - 1.9041570529 + - 0.2311440801 + - - -1.7913165425 + - -0.6409077683 + - -1.1946662047 + - - -2.4464086661 + - -1.0496069554 + - 0.4095966877 + - - -0.8062836787 + - -1.5734646015 + - -0.0351303157 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.31606824395361 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1413370088 + - -0.6400672172 + - 0.0960228834 + - - 1.2380748635 + - 0.055083936 + - -0.033961046 + - - 0.0602528856 + - 0.9333095461 + - -0.2072852861 + - - -1.0790580166 + - 0.4369205845 + - 0.4324915834 + - - -1.5475586055 + - -0.775530866 + - -0.1353451042 + - - -0.103088903 + - 1.0677524197 + - -1.2834884811 + - - 0.2855879996 + - 1.9041570529 + - 0.2311440801 + - - -1.7913165425 + - -0.6409077683 + - -1.1946662047 + - - -2.4464086661 + - -1.0496069554 + - 0.4095966877 + - - -0.8062836787 + - -1.5734646015 + - -0.0351303157 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.924339529500964 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.17573 + - -0.62213 + - 0.105368 + - - 1.260174 + - 0.069181 + - -0.029106 + - - 0.061882 + - 0.924235 + - -0.203491 + - - -1.066233 + - 0.420345 + - 0.42353 + - - -1.558079 + - -0.77087 + - -0.133627 + - - -0.089082 + - 1.065867 + - -1.292503 + - - 0.278479 + - 1.908966 + - 0.234856 + - - -1.821646 + - -0.639927 + - -1.200171 + - - -2.462234 + - -1.041969 + - 0.424915 + - - -0.827456 + - -1.596052 + - -0.05039 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.9255490506944385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.159198 + - -0.6219 + - 0.093425 + - - 1.247605 + - 0.06167 + - -0.03439 + - - 0.062363 + - 0.926656 + - -0.205231 + - - -1.071674 + - 0.426534 + - 0.427745 + - - -1.55332 + - -0.77506 + - -0.135072 + - - -0.096847 + - 1.06531 + - -1.283076 + - - 0.28113 + - 1.89948 + - 0.235464 + - - -1.79692 + - -0.642673 + - -1.196111 + - - -2.456704 + - -1.037076 + - 0.410706 + - - -0.823294 + - -1.585294 + - -0.034082 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.021058373965161515 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.99955515243613 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.183701 + - -0.615459 + - 0.110983 + - - 1.262491 + - 0.067645 + - -0.028421 + - - 0.070887 + - 0.924505 + - -0.207209 + - - -1.069604 + - 0.423754 + - 0.433539 + - - -1.563314 + - -0.777299 + - -0.137385 + - - -0.09029 + - 1.061034 + - -1.288767 + - - 0.278071 + - 1.906692 + - 0.228123 + - - -1.827436 + - -0.636524 + - -1.19601 + - - -2.460368 + - -1.043465 + - 0.423989 + - - -0.832598 + - -1.593238 + - -0.059463 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.665925348475142 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.18962 + - -0.605775 + - 0.113578 + - - 1.270034 + - 0.073915 + - -0.028752 + - - 0.075207 + - 0.924081 + - -0.20833 + - - -1.065519 + - 0.419249 + - 0.43819 + - - -1.567749 + - -0.781159 + - -0.139245 + - - -0.090438 + - 1.05591 + - -1.287847 + - - 0.278797 + - 1.904659 + - 0.22608 + - - -1.831546 + - -0.632004 + - -1.194871 + - - -2.463865 + - -1.041204 + - 0.422 + - - -0.843003 + - -1.600026 + - -0.061425 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.5792972891148445 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1428706206 + - -0.6388659604 + - 0.0963162113 + - - 1.238232994 + - 0.0544205686 + - -0.0344903543 + - - 0.0596668776 + - 0.9319197798 + - -0.2078889587 + - - -1.0784067957 + - 0.4363275681 + - 0.4338150472 + - - -1.5487784639 + - -0.7741998454 + - -0.1355078118 + - - -0.1042139152 + - 1.0651840112 + - -1.2842600338 + - - 0.2858837715 + - 1.9031742166 + - 0.2294696616 + - - -1.7932967414 + - -0.6379190192 + - -1.1946056768 + - - -2.4475409068 + - -1.0484020975 + - 0.4097824558 + - - -0.8084006326 + - -1.5734389516 + - -0.0377975152 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.174552896021181 + value: -7.253247813543079 class: ThermoData xyz_dict: coords: @@ -75,6 +907,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.3335229203817236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.159198 + - -0.6219 + - 0.093425 + - - 1.247605 + - 0.06167 + - -0.03439 + - - 0.062363 + - 0.926656 + - -0.205231 + - - -1.071674 + - 0.426534 + - 0.427745 + - - -1.55332 + - -0.77506 + - -0.135072 + - - -0.096847 + - 1.06531 + - -1.283076 + - - 0.28113 + - 1.89948 + - 0.235464 + - - -1.79692 + - -0.642673 + - -1.196111 + - - -2.456704 + - -1.037076 + - 0.410706 + - - -0.823294 + - -1.585294 + - -0.034082 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl bromide.yml b/input/reference_sets/main/Methyl bromide.yml index fc43278f2d..1697383daa 100644 --- a/input/reference_sets/main/Methyl bromide.yml +++ b/input/reference_sets/main/Methyl bromide.yml @@ -6,13 +6,325 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.62481240199224 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.508083 + - 6.0e-06 + - -9.0e-06 + - - 0.424456 + - 3.1e-05 + - 3.9e-05 + - - -1.855189 + - 0.510028 + - -0.904992 + - - -1.855227 + - 0.528745 + - 0.894155 + - - -1.855203 + - -1.038746 + - 0.010782 + isotopes: + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - Br + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.588625766308468 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.515561 + - 1.1e-05 + - -8.0e-06 + - - 0.420699 + - 3.1e-05 + - 3.1e-05 + - - -1.851432 + - 0.506539 + - -0.898818 + - - -1.851492 + - 0.525118 + - 0.888054 + - - -1.851461 + - -1.031639 + - 0.010717 + isotopes: + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - Br + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.6141319273899715 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.524019 + - 1.1e-05 + - -1.0e-05 + - - 0.433262 + - 2.1e-05 + - 3.8e-05 + - - -1.852817 + - 0.507301 + - -0.900158 + - - -1.852858 + - 0.525914 + - 0.889377 + - - -1.852812 + - -1.033185 + - 0.010728 + isotopes: + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - Br + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.648487967287533 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.521818 + - 1.1e-05 + - -9.0e-06 + - - 0.430786 + - 2.7e-05 + - 3.7e-05 + - - -1.85272 + - 0.502944 + - -0.892434 + - - -1.852763 + - 0.521396 + - 0.881746 + - - -1.85273 + - -1.024315 + - 0.010636 + isotopes: + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - Br + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.873143181301058 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.525834 + - 1.7e-05 + - -2.0e-06 + - - 0.438484 + - 4.2e-05 + - 2.6e-05 + - - -1.853922 + - 0.508124 + - -0.901673 + - - -1.853992 + - 0.526769 + - 0.890878 + - - -1.853982 + - -1.034889 + - 0.010747 + isotopes: + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - Br + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.039778473811648 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.523217 + - 1.3e-05 + - -9.0e-06 + - - 0.434739 + - 2.2e-05 + - 3.8e-05 + - - -1.853575 + - 0.50862 + - -0.902504 + - - -1.853618 + - 0.527282 + - 0.891696 + - - -1.853574 + - -1.035874 + - 0.010756 + isotopes: + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - Br + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.686434026513432 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.523217 + - 1.3e-05 + - -9.0e-06 + - - 0.434739 + - 2.2e-05 + - 3.8e-05 + - - -1.853575 + - 0.50862 + - -0.902504 + - - -1.853618 + - 0.527282 + - 0.891696 + - - -1.853574 + - -1.035874 + - 0.010756 + isotopes: + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - Br + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.836113370051091 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.5143089995 + - -2.95386e-05 + - -6.7956e-06 + - - 0.4182492201 + - 7.565e-07 + - 1.9467e-06 + - - -1.8508770267 + - 0.5079251029 + - -0.8964009394 + - - -1.8510349499 + - 0.5228639363 + - 0.8877627892 + - - -1.8509567307 + - -1.0306382833 + - 0.0086107885 + isotopes: + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - Br + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.488303627298361 + value: -8.937647349847241 class: ThermoData xyz_dict: coords: @@ -45,6 +357,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.4965806942067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.515561 + - 1.1e-05 + - -8.0e-06 + - - 0.420699 + - 3.1e-05 + - 3.1e-05 + - - -1.851432 + - 0.506539 + - -0.898818 + - - -1.851492 + - 0.525118 + - 0.888054 + - - -1.851461 + - -1.031639 + - 0.010717 + isotopes: + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - Br + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index 84e57ca6eb..2d886b7688 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -6,13 +6,520 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.92743021359066 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6349415293 + - -1.8e-08 + - -2.7967e-05 + - - -0.7519099532 + - 2.68e-08 + - -2.6113e-06 + - - 0.9858792446 + - 0.8932867424 + - -0.5153967786 + - - 0.9857823266 + - -0.0001216023 + - 1.0311953487 + - - 0.9858788317 + - -0.8931652728 + - -0.5156072669 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.08279794003832 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6349415293 + - -1.8e-08 + - -2.7967e-05 + - - -0.7519099532 + - 2.68e-08 + - -2.6113e-06 + - - 0.9858792446 + - 0.8932867424 + - -0.5153967786 + - - 0.9857823266 + - -0.0001216023 + - 1.0311953487 + - - 0.9858788317 + - -0.8931652728 + - -0.5156072669 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.66972057574895 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6349415293 + - -1.8e-08 + - -2.7967e-05 + - - -0.7519099532 + - 2.68e-08 + - -2.6113e-06 + - - 0.9858792446 + - 0.8932867424 + - -0.5153967786 + - - 0.9857823266 + - -0.0001216023 + - 1.0311953487 + - - 0.9858788317 + - -0.8931652728 + - -0.5156072669 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.25745379006767 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6349415293 + - -1.8e-08 + - -2.7967e-05 + - - -0.7519099532 + - 2.68e-08 + - -2.6113e-06 + - - 0.9858792446 + - 0.8932867424 + - -0.5153967786 + - - 0.9857823266 + - -0.0001216023 + - 1.0311953487 + - - 0.9858788317 + - -0.8931652728 + - -0.5156072669 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.89394963508517 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.616413 + - 0.0 + - 3.2e-05 + - - -0.749508 + - 0.0 + - -3.1e-05 + - - 0.991246 + - 0.897257 + - -0.517835 + - - 0.991175 + - -0.000123 + - 1.03604 + - - 0.991246 + - -0.897136 + - -0.518047 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.111573535254315 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.63079 + - 5.0e-06 + - 3.5e-05 + - - -0.747869 + - -9.0e-06 + - -2.8e-05 + - - 0.985917 + - 0.893731 + - -0.515807 + - - 0.985832 + - -0.00012 + - 1.031977 + - - 0.985901 + - -0.893606 + - -0.516017 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.90176511820086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.634734 + - -3.0e-06 + - 3.3e-05 + - - -0.754496 + - -9.0e-06 + - -3.2e-05 + - - 0.98681 + - 0.894243 + - -0.516086 + - - 0.986732 + - -0.000108 + - 1.03256 + - - 0.986792 + - -0.894124 + - -0.516314 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.81515229128787 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.63391 + - -0.0 + - 3.5e-05 + - - -0.770154 + - 1.0e-06 + - -3.0e-05 + - - 0.992296 + - 0.881912 + - -0.508982 + - - 0.992224 + - -0.00012 + - 1.018327 + - - 0.992295 + - -0.881793 + - -0.50919 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.48608472764846 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.630815 + - -0.0 + - 3.5e-05 + - - -0.758234 + - 0.0 + - -3.0e-05 + - - 0.989354 + - 0.894224 + - -0.516087 + - - 0.989282 + - -0.000122 + - 1.032542 + - - 0.989354 + - -0.894103 + - -0.516298 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.643986866699954 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.620109 + - -0.0 + - 3.5e-05 + - - -0.752652 + - 1.0e-06 + - -3.0e-05 + - - 0.991062 + - 0.893424 + - -0.515626 + - - 0.99099 + - -0.000122 + - 1.03162 + - - 0.991062 + - -0.893303 + - -0.515837 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.23609253954606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.620109 + - -0.0 + - 3.5e-05 + - - -0.752652 + - 1.0e-06 + - -3.0e-05 + - - 0.991062 + - 0.893424 + - -0.515626 + - - 0.99099 + - -0.000122 + - 1.03162 + - - 0.991062 + - -0.893303 + - -0.515837 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.41369981879463 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.630815 + - 1.0e-06 + - 3.5e-05 + - - -0.758233 + - -1.0e-06 + - -3.0e-05 + - - 0.989356 + - 0.894225 + - -0.516088 + - - 0.989281 + - -0.000122 + - 1.032543 + - - 0.989352 + - -0.894102 + - -0.516299 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.96733491863641 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6334896039 + - -1.3e-08 + - -2.88975e-05 + - - -0.751235315 + - 2.53e-08 + - -3.233e-07 + - - 0.9867483798 + - 0.8929480259 + - -0.5151564875 + - - 0.9866838521 + - -0.0001633455 + - 1.0307720293 + - - 0.9867479794 + - -0.8927848303 + - -0.5154392468 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.899415212426746 + value: -57.429247428317204 class: ThermoData xyz_dict: coords: @@ -45,6 +552,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.94475291694611 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.63079 + - 5.0e-06 + - 3.5e-05 + - - -0.747869 + - -9.0e-06 + - -2.8e-05 + - - 0.985917 + - 0.893731 + - -0.515807 + - - 0.985832 + - -0.00012 + - 1.031977 + - - 0.985901 + - -0.893606 + - -0.516017 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index fb110fbe79..580f007606 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -9,13 +9,715 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -86.31415584317645 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3547645253 + - -0.4009203287 + - 6.524e-07 + - - 0.4736214814 + - 0.732551372 + - -1.34076e-05 + - - -0.8267921295 + - 0.4324993797 + - 1.91618e-05 + - - -1.2841556715 + - -0.6744123649 + - -1.17146e-05 + - - 1.1859780554 + - -1.0105552233 + - -0.8855957171 + - - 2.3596371086 + - 0.0083987989 + - -0.0014519134 + - - 1.187938398 + - -1.0089458236 + - 0.8870866614 + - - -1.417114416 + - 1.3565158858 + - 4.30619e-05 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -82.4571656150098 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3547645253 + - -0.4009203287 + - 6.524e-07 + - - 0.4736214814 + - 0.732551372 + - -1.34076e-05 + - - -0.8267921295 + - 0.4324993797 + - 1.91618e-05 + - - -1.2841556715 + - -0.6744123649 + - -1.17146e-05 + - - 1.1859780554 + - -1.0105552233 + - -0.8855957171 + - - 2.3596371086 + - 0.0083987989 + - -0.0014519134 + - - 1.187938398 + - -1.0089458236 + - 0.8870866614 + - - -1.417114416 + - 1.3565158858 + - 4.30619e-05 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.75960788086591 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3547645253 + - -0.4009203287 + - 6.524e-07 + - - 0.4736214814 + - 0.732551372 + - -1.34076e-05 + - - -0.8267921295 + - 0.4324993797 + - 1.91618e-05 + - - -1.2841556715 + - -0.6744123649 + - -1.17146e-05 + - - 1.1859780554 + - -1.0105552233 + - -0.8855957171 + - - 2.3596371086 + - 0.0083987989 + - -0.0014519134 + - - 1.187938398 + - -1.0089458236 + - 0.8870866614 + - - -1.417114416 + - 1.3565158858 + - 4.30619e-05 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.51313751743628 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3547645253 + - -0.4009203287 + - 6.524e-07 + - - 0.4736214814 + - 0.732551372 + - -1.34076e-05 + - - -0.8267921295 + - 0.4324993797 + - 1.91618e-05 + - - -1.2841556715 + - -0.6744123649 + - -1.17146e-05 + - - 1.1859780554 + - -1.0105552233 + - -0.8855957171 + - - 2.3596371086 + - 0.0083987989 + - -0.0014519134 + - - 1.187938398 + - -1.0089458236 + - 0.8870866614 + - - -1.417114416 + - 1.3565158858 + - 4.30619e-05 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -79.75040835144961 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.353414 + - -0.395212 + - -0.000153 + - - 0.466324 + - 0.714993 + - -0.000514 + - - -0.832686 + - 0.429952 + - 0.000152 + - - -1.301806 + - -0.671222 + - 0.001015 + - - 1.198505 + - -1.019123 + - -0.892286 + - - 2.366675 + - 0.020723 + - -0.000846 + - - 1.199246 + - -1.017948 + - 0.892929 + - - -1.415794 + - 1.372969 + - -0.000219 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -79.9803903331064 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.355279 + - -0.400015 + - -0.000155 + - - 0.468504 + - 0.719941 + - -0.00053 + - - -0.829444 + - 0.429881 + - 0.000154 + - - -1.3006 + - -0.668827 + - 0.00104 + - - 1.195668 + - -1.012785 + - -0.887108 + - - 2.358342 + - 0.016858 + - -0.00082 + - - 1.196368 + - -1.011635 + - 0.887717 + - - -1.410241 + - 1.361713 + - -0.000221 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -78.93866665526087 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.362261 + - -0.404256 + - -0.000152 + - - 0.468347 + - 0.724657 + - -0.00053 + - - -0.836579 + - 0.43178 + - 0.000152 + - - -1.309309 + - -0.670061 + - 0.001033 + - - 1.199944 + - -1.014899 + - -0.887253 + - - 2.363264 + - 0.016353 + - -0.000821 + - - 1.200648 + - -1.013746 + - 0.887871 + - - -1.414699 + - 1.365304 + - -0.000223 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -88.09174836748359 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.377837 + - -0.415661 + - -0.000142 + - - 0.456759 + - 0.71143 + - -0.000512 + - - -0.860707 + - 0.448072 + - 0.000142 + - - -1.334763 + - -0.654347 + - 0.001013 + - - 1.22588 + - -1.022584 + - -0.879725 + - - 2.36059 + - 0.02153 + - -0.000825 + - - 1.226588 + - -1.021425 + - 0.88036 + - - -1.418307 + - 1.368116 + - -0.000233 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.01801816768166 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.362563 + - -0.40443 + - -0.000156 + - - 0.468243 + - 0.72733 + - -0.000542 + - - -0.839848 + - 0.431326 + - 0.000158 + - - -1.310582 + - -0.671906 + - 0.001056 + - - 1.201423 + - -1.016981 + - -0.888361 + - - 2.364657 + - 0.017189 + - -0.000811 + - - 1.202102 + - -1.015838 + - 0.888959 + - - -1.41468 + - 1.368442 + - -0.000226 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.94424997107132 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.358211 + - -0.400136 + - -0.000155 + - - 0.469904 + - 0.729217 + - -0.000535 + - - -0.835105 + - 0.429109 + - 0.000157 + - - -1.304064 + - -0.6755 + - 0.001038 + - - 1.195597 + - -1.015486 + - -0.888353 + - - 2.365271 + - 0.01565 + - -0.000823 + - - 1.1963 + - -1.014336 + - 0.888966 + - - -1.412237 + - 1.366613 + - -0.000218 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.41988943522331 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.358211 + - -0.400136 + - -0.000155 + - - 0.469904 + - 0.729217 + - -0.000535 + - - -0.835105 + - 0.429109 + - 0.000157 + - - -1.304064 + - -0.6755 + - 0.001038 + - - 1.195597 + - -1.015486 + - -0.888353 + - - 2.365271 + - 0.01565 + - -0.000823 + - - 1.1963 + - -1.014336 + - 0.888966 + - - -1.412237 + - 1.366613 + - -0.000218 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -88.577977804479 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.362561 + - -0.40443 + - -0.00015 + - - 0.468244 + - 0.727326 + - -0.000528 + - - -0.839849 + - 0.431327 + - 0.000152 + - - -1.310586 + - -0.671902 + - 0.001027 + - - 1.201407 + - -1.01699 + - -0.888347 + - - 2.364656 + - 0.017186 + - -0.000826 + - - 1.20212 + - -1.015833 + - 0.888972 + - - -1.414676 + - 1.368447 + - -0.000224 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.21075715950472 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3535858185 + - -0.4012501837 + - -1.48e-08 + - - 0.4740853402 + - 0.7328920063 + - -1.1917e-05 + - - -0.8263168953 + - 0.4322641418 + - 1.85659e-05 + - - -1.2837422788 + - -0.6740690654 + - -1.12983e-05 + - - 1.184265764 + - -1.0111239336 + - -0.8854116691 + - - 2.3590770773 + - 0.0068520808 + - -0.0014396321 + - - 1.1862125776 + - -1.0095357752 + - 0.8868864497 + - - -1.4159134493 + - 1.3571403519 + - 3.9267e-05 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -86.4671269196057 + value: -84.80814393814896 class: ThermoData xyz_dict: coords: @@ -63,6 +765,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -81.25136279528789 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.355279 + - -0.400015 + - -0.000155 + - - 0.468504 + - 0.719941 + - -0.00053 + - - -0.829444 + - 0.429881 + - 0.000154 + - - -1.3006 + - -0.668827 + - 0.00104 + - - 1.195668 + - -1.012785 + - -0.887108 + - - 2.358342 + - 0.016858 + - -0.00082 + - - 1.196368 + - -1.011635 + - 0.887717 + - - -1.410241 + - 1.361713 + - -0.000221 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index 479ec2f2e1..6de702dd3a 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -8,13 +8,356 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.05470056647345 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1205607674 + - -0.2235110839 + - -0.0217779293 + - - -0.0232868127 + - 0.6058374045 + - 0.0196519981 + - - -1.1528679801 + - -0.2709957902 + - 0.1015696084 + - - 1.9653913881 + - 0.4643050459 + - -0.0251862182 + - - 1.135238238 + - -0.8357771916 + - -0.9265516916 + - - 1.1680016381 + - -0.8640358105 + - 0.8603009227 + - - -1.5827575261 + - -0.1021584549 + - -0.7476682889 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.135016938626414 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1205607674 + - -0.2235110839 + - -0.0217779293 + - - -0.0232868127 + - 0.6058374045 + - 0.0196519981 + - - -1.1528679801 + - -0.2709957902 + - 0.1015696084 + - - 1.9653913881 + - 0.4643050459 + - -0.0251862182 + - - 1.135238238 + - -0.8357771916 + - -0.9265516916 + - - 1.1680016381 + - -0.8640358105 + - 0.8603009227 + - - -1.5827575261 + - -0.1021584549 + - -0.7476682889 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.079209686594748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1205607674 + - -0.2235110839 + - -0.0217779293 + - - -0.0232868127 + - 0.6058374045 + - 0.0196519981 + - - -1.1528679801 + - -0.2709957902 + - 0.1015696084 + - - 1.9653913881 + - 0.4643050459 + - -0.0251862182 + - - 1.135238238 + - -0.8357771916 + - -0.9265516916 + - - 1.1680016381 + - -0.8640358105 + - 0.8603009227 + - - -1.5827575261 + - -0.1021584549 + - -0.7476682889 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.79692521479182 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1205607674 + - -0.2235110839 + - -0.0217779293 + - - -0.0232868127 + - 0.6058374045 + - 0.0196519981 + - - -1.1528679801 + - -0.2709957902 + - 0.1015696084 + - - 1.9653913881 + - 0.4643050459 + - -0.0251862182 + - - 1.135238238 + - -0.8357771916 + - -0.9265516916 + - - 1.1680016381 + - -0.8640358105 + - 0.8603009227 + - - -1.5827575261 + - -0.1021584549 + - -0.7476682889 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.48561940124071 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.115739 + - -0.22225 + - -0.018696 + - - -0.029826 + - 0.581439 + - 0.015145 + - - -1.149057 + - -0.286115 + - 0.082352 + - - 1.96094 + - 0.480419 + - -0.030385 + - - 1.150151 + - -0.85388 + - -0.924156 + - - 1.188613 + - -0.864346 + - 0.875155 + - - -1.606281 + - -0.061603 + - -0.739077 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.9408542331833 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.131582 + - -0.227265 + - -0.019202 + - - -0.023233 + - 0.592384 + - 0.003886 + - - -1.162618 + - -0.310092 + - 0.073869 + - - 1.967676 + - 0.476272 + - -0.026011 + - - 1.162725 + - -0.853217 + - -0.917995 + - - 1.188016 + - -0.857296 + - 0.87396 + - - -1.633869 + - -0.047121 + - -0.728167 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.524158344159716 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1196422148 + - -0.2229583882 + - -0.0228605338 + - - -0.0230256421 + - 0.6060677993 + - 0.0221856602 + - - -1.1511512991 + - -0.2740774332 + - 0.0995937746 + - - 1.9653033414 + - 0.4640704103 + - -0.0283484114 + - - 1.1313790938 + - -0.835317978 + - -0.9278796412 + - - 1.170134492 + - -0.8649164514 + - 0.8582435651 + - - -1.5912546863 + - -0.0820085804 + - -0.7390877877 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.984355753810245 + value: -29.45389363316527 class: ThermoData xyz_dict: coords: @@ -57,6 +400,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.285205156344624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.115719 + - -0.223396 + - -0.020823 + - - -0.024306 + - 0.599561 + - 0.026208 + - - -1.155986 + - -0.261257 + - 0.102784 + - - 1.959963 + - 0.46708 + - -0.029036 + - - 1.131391 + - -0.83685 + - -0.927202 + - - 1.174165 + - -0.866291 + - 0.860965 + - - -1.570665 + - -0.105184 + - -0.752557 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index c14d12a18e..4f992692db 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -9,13 +9,391 @@ adjacency_list: | 7 H u0 p0 c0 {5,S} 8 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.80595375753609 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4466473529 + - -1.2377706363 + - -1.39574e-05 + - - -0.6097063702 + - -0.0466539593 + - -5.2292e-06 + - - -1.6257953575 + - 0.5789865278 + - 2.81526e-05 + - - 0.5246649707 + - 0.7534088251 + - -4.50397e-05 + - - 1.7479816107 + - 0.0038467002 + - 2.68093e-05 + - - 1.8245118474 + - -0.6135248515 + - 0.8919082928 + - - 1.8243230876 + - -0.6140388883 + - -0.8915100734 + - - 2.5134419091 + - 0.7740635207 + - -0.0002757142 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.057936472881746 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4466473529 + - -1.2377706363 + - -1.39574e-05 + - - -0.6097063702 + - -0.0466539593 + - -5.2292e-06 + - - -1.6257953575 + - 0.5789865278 + - 2.81526e-05 + - - 0.5246649707 + - 0.7534088251 + - -4.50397e-05 + - - 1.7479816107 + - 0.0038467002 + - 2.68093e-05 + - - 1.8245118474 + - -0.6135248515 + - 0.8919082928 + - - 1.8243230876 + - -0.6140388883 + - -0.8915100734 + - - 2.5134419091 + - 0.7740635207 + - -0.0002757142 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.350716987823567 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4466473529 + - -1.2377706363 + - -1.39574e-05 + - - -0.6097063702 + - -0.0466539593 + - -5.2292e-06 + - - -1.6257953575 + - 0.5789865278 + - 2.81526e-05 + - - 0.5246649707 + - 0.7534088251 + - -4.50397e-05 + - - 1.7479816107 + - 0.0038467002 + - 2.68093e-05 + - - 1.8245118474 + - -0.6135248515 + - 0.8919082928 + - - 1.8243230876 + - -0.6140388883 + - -0.8915100734 + - - 2.5134419091 + - 0.7740635207 + - -0.0002757142 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.427367899056946 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4466473529 + - -1.2377706363 + - -1.39574e-05 + - - -0.6097063702 + - -0.0466539593 + - -5.2292e-06 + - - -1.6257953575 + - 0.5789865278 + - 2.81526e-05 + - - 0.5246649707 + - 0.7534088251 + - -4.50397e-05 + - - 1.7479816107 + - 0.0038467002 + - 2.68093e-05 + - - 1.8245118474 + - -0.6135248515 + - 0.8919082928 + - - 1.8243230876 + - -0.6140388883 + - -0.8915100734 + - - 2.5134419091 + - 0.7740635207 + - -0.0002757142 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.337441522198418 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.459931 + - -1.238171 + - 0.00023 + - - -0.613474 + - -0.048107 + - 3.0e-05 + - - -1.620924 + - 0.585798 + - -6.4e-05 + - - 0.524077 + - 0.737978 + - -0.000117 + - - 1.742476 + - 0.009123 + - -9.0e-06 + - - 1.833023 + - -0.61733 + - 0.898111 + - - 1.832998 + - -0.617638 + - -0.897916 + - - 2.514528 + - 0.786663 + - -0.000153 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.740776218475762 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.471718 + - -1.251895 + - 0.000233 + - - -0.632901 + - -0.055341 + - 2.9e-05 + - - -1.643112 + - 0.587106 + - -6.2e-05 + - - 0.534479 + - 0.759368 + - -0.000123 + - - 1.759507 + - 0.006617 + - -8.0e-06 + - - 1.839815 + - -0.613146 + - 0.893695 + - - 1.839797 + - -0.613447 + - -0.893504 + - - 2.526908 + - 0.779054 + - -0.000146 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.083145667549424 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4466048696 + - -1.2377479189 + - -1.43827e-05 + - - -0.6099582013 + - -0.0469821065 + - -5.4743e-06 + - - -1.6251842508 + - 0.5791907015 + - 2.9036e-05 + - - 0.5250261475 + - 0.7538374147 + - -4.64377e-05 + - - 1.7471470254 + - 0.0036988687 + - 2.76022e-05 + - - 1.8238719915 + - -0.6141707172 + - 0.8916378653 + - - 1.8236891477 + - -0.6146791972 + - -0.8912409605 + - - 2.5133679006 + - 0.7732898691 + - -0.0002699223 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.247079989439044 + value: -29.518642855415763 class: ThermoData xyz_dict: coords: @@ -63,6 +441,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.037662449598745 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.458882 + - -1.238647 + - 0.00023 + - - -0.61276 + - -0.049247 + - 3.1e-05 + - - -1.621045 + - 0.583731 + - -6.3e-05 + - - 0.525969 + - 0.743646 + - -0.000118 + - - 1.746773 + - 0.005294 + - -8.0e-06 + - - 1.83127 + - -0.612721 + - 0.892647 + - - 1.831245 + - -0.613025 + - -0.892455 + - - 2.510206 + - 0.779288 + - -0.000151 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index 081c1921e2..444976d004 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -8,13 +8,601 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.710097172521541 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6293830052 + - -0.1346781787 + - -2.41209e-05 + - - 0.3531812208 + - 0.5101402571 + - 2.57007e-05 + - - -0.6715390557 + - -0.434849917 + - 4.09795e-05 + - - -1.7177774441 + - 0.0801356292 + - -3.6362e-05 + - - 2.1723924159 + - 0.172073947 + - -0.8916942377 + - - 1.4957708752 + - -1.2158351894 + - 0.0009376955 + - - 2.1730818543 + - 0.1735726436 + - 0.890699702 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.111409125376257 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6293830052 + - -0.1346781787 + - -2.41209e-05 + - - 0.3531812208 + - 0.5101402571 + - 2.57007e-05 + - - -0.6715390557 + - -0.434849917 + - 4.09795e-05 + - - -1.7177774441 + - 0.0801356292 + - -3.6362e-05 + - - 2.1723924159 + - 0.172073947 + - -0.8916942377 + - - 1.4957708752 + - -1.2158351894 + - 0.0009376955 + - - 2.1730818543 + - 0.1735726436 + - 0.890699702 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.645832720325151 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6293830052 + - -0.1346781787 + - -2.41209e-05 + - - 0.3531812208 + - 0.5101402571 + - 2.57007e-05 + - - -0.6715390557 + - -0.434849917 + - 4.09795e-05 + - - -1.7177774441 + - 0.0801356292 + - -3.6362e-05 + - - 2.1723924159 + - 0.172073947 + - -0.8916942377 + - - 1.4957708752 + - -1.2158351894 + - 0.0009376955 + - - 2.1730818543 + - 0.1735726436 + - 0.890699702 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.670929940122134 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6293830052 + - -0.1346781787 + - -2.41209e-05 + - - 0.3531812208 + - 0.5101402571 + - 2.57007e-05 + - - -0.6715390557 + - -0.434849917 + - 4.09795e-05 + - - -1.7177774441 + - 0.0801356292 + - -3.6362e-05 + - - 2.1723924159 + - 0.172073947 + - -0.8916942377 + - - 1.4957708752 + - -1.2158351894 + - 0.0009376955 + - - 2.1730818543 + - 0.1735726436 + - 0.890699702 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.098764879225556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.621913 + - -0.132332 + - -8.6e-05 + - - 0.351883 + - 0.49336 + - -0.00044 + - - -0.67033 + - -0.43055 + - 0.00038 + - - -1.717632 + - 0.087386 + - 8.7e-05 + - - 2.174309 + - 0.17846 + - -0.897695 + - - 1.499856 + - -1.225614 + - 0.000774 + - - 2.174493 + - 0.179849 + - 0.896928 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.521698369577193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.626621 + - -0.13454 + - -7.5e-05 + - - 0.35535 + - 0.50359 + - -0.00038 + - - -0.671612 + - -0.43305 + - 0.000331 + - - -1.715653 + - 0.082638 + - 7.5e-05 + - - 2.170703 + - 0.174041 + - -0.892289 + - - 1.498131 + - -1.217554 + - 0.000788 + - - 2.170954 + - 0.175433 + - 0.891501 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.66339808083882 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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C + - O + - N + - O + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.722226214212295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.637146 + - -0.131533 + - -8.8e-05 + - - 0.363784 + - 0.522235 + - -0.000466 + - - -0.694406 + - -0.44426 + - 0.000394 + - - -1.739616 + - 0.076084 + - 9.8e-05 + - - 2.186197 + - 0.170764 + - -0.893601 + - - 1.495017 + - -1.21486 + - 0.000755 + - - 2.18637 + - 0.17213 + - 0.892856 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.494603562734007 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.631393 + - -0.131214 + - -8.7e-05 + - - 0.360901 + - 0.518747 + - 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- 1.626621 + - -0.13454 + - -7.5e-05 + - - 0.35535 + - 0.50359 + - -0.00038 + - - -0.671612 + - -0.43305 + - 0.000331 + - - -1.715653 + - 0.082638 + - 7.5e-05 + - - 2.170703 + - 0.174041 + - -0.892289 + - - 1.498131 + - -1.217554 + - 0.000788 + - - 2.170954 + - 0.175433 + - 0.891501 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index f79a81ed37..935ebe3862 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -16,13 +16,1081 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.70640038222185 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9770280044 + - -0.7223124014 + - -0.135842628 + - - 1.3221841472 + - 0.6026636666 + - 0.2332228384 + - - -0.1048992495 + - 0.7068244277 + - -0.2611389129 + - - -0.8835961218 + - -0.2932904222 + - 0.3627583518 + - - -2.2214482476 + - -0.2701841236 + - -0.0703724933 + - - 1.4220562935 + - -1.5571157445 + - 0.2902567689 + - - 2.0022058141 + - -0.8547986892 + - -1.2200519199 + - - 3.0027355027 + - -0.7714882656 + - 0.2309634533 + - - 1.3235242468 + - 0.735236268 + - 1.3180446639 + - - 1.888719434 + - 1.4364567078 + - -0.1896169141 + - - -0.5223130513 + - 1.6976312393 + - -0.0339989316 + - - -0.1401750859 + - 0.5754331193 + - -1.3535020961 + - - -2.7524677206 + - -1.0612556925 + - 0.4548720994 + - - -2.2942364801 + - -0.4469795678 + - -1.1505736161 + - - -2.6984679053 + - 0.6912545866 + - 0.1563268528 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.33623392194527 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9770280044 + - -0.7223124014 + - -0.135842628 + - - 1.3221841472 + - 0.6026636666 + - 0.2332228384 + - - -0.1048992495 + - 0.7068244277 + - -0.2611389129 + - - -0.8835961218 + - -0.2932904222 + - 0.3627583518 + - - -2.2214482476 + - -0.2701841236 + - -0.0703724933 + - - 1.4220562935 + - -1.5571157445 + - 0.2902567689 + - - 2.0022058141 + - -0.8547986892 + - -1.2200519199 + - - 3.0027355027 + - -0.7714882656 + - 0.2309634533 + - - 1.3235242468 + - 0.735236268 + - 1.3180446639 + - - 1.888719434 + - 1.4364567078 + - -0.1896169141 + - - -0.5223130513 + - 1.6976312393 + - -0.0339989316 + - - -0.1401750859 + - 0.5754331193 + - -1.3535020961 + - - -2.7524677206 + - -1.0612556925 + - 0.4548720994 + - - -2.2942364801 + - -0.4469795678 + - -1.1505736161 + - - -2.6984679053 + - 0.6912545866 + - 0.1563268528 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.000215225489434 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9770280044 + - -0.7223124014 + - -0.135842628 + - - 1.3221841472 + - 0.6026636666 + - 0.2332228384 + - - -0.1048992495 + - 0.7068244277 + - -0.2611389129 + - - -0.8835961218 + - -0.2932904222 + - 0.3627583518 + - - -2.2214482476 + - -0.2701841236 + - -0.0703724933 + - - 1.4220562935 + - -1.5571157445 + - 0.2902567689 + - - 2.0022058141 + - -0.8547986892 + - -1.2200519199 + - - 3.0027355027 + - -0.7714882656 + - 0.2309634533 + - - 1.3235242468 + - 0.735236268 + - 1.3180446639 + - - 1.888719434 + - 1.4364567078 + - -0.1896169141 + - - -0.5223130513 + - 1.6976312393 + - -0.0339989316 + - - -0.1401750859 + - 0.5754331193 + - -1.3535020961 + - - -2.7524677206 + - -1.0612556925 + - 0.4548720994 + - - -2.2942364801 + - -0.4469795678 + - -1.1505736161 + - - -2.6984679053 + - 0.6912545866 + - 0.1563268528 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.65620964857927 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9770280044 + - -0.7223124014 + - -0.135842628 + - - 1.3221841472 + - 0.6026636666 + - 0.2332228384 + - - -0.1048992495 + - 0.7068244277 + - -0.2611389129 + - - -0.8835961218 + - -0.2932904222 + - 0.3627583518 + - - -2.2214482476 + - -0.2701841236 + - -0.0703724933 + - - 1.4220562935 + - -1.5571157445 + - 0.2902567689 + - - 2.0022058141 + - -0.8547986892 + - -1.2200519199 + - - 3.0027355027 + - -0.7714882656 + - 0.2309634533 + - - 1.3235242468 + - 0.735236268 + - 1.3180446639 + - - 1.888719434 + - 1.4364567078 + - -0.1896169141 + - - -0.5223130513 + - 1.6976312393 + - -0.0339989316 + - - -0.1401750859 + - 0.5754331193 + - -1.3535020961 + - - -2.7524677206 + - -1.0612556925 + - 0.4548720994 + - - -2.2942364801 + - -0.4469795678 + - -1.1505736161 + - - -2.6984679053 + - 0.6912545866 + - 0.1563268528 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.115190735309945 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.982271 + - -0.723656 + - -0.136822 + - - 1.32013 + - 0.596754 + - 0.233754 + - - -0.107879 + - 0.706558 + - -0.259512 + - - -0.89308 + - -0.281255 + - 0.360764 + - - -2.224322 + - -0.268301 + - -0.070164 + - - 1.434358 + - -1.563798 + - 0.289739 + - - 2.008505 + - -0.855593 + - -1.221364 + - - 3.008884 + - -0.76429 + - 0.230124 + - - 1.323284 + - 0.726983 + - 1.319015 + - - 1.885849 + - 1.432555 + - -0.187239 + - - -0.514285 + - 1.703575 + - -0.033874 + - - -0.141672 + - 0.578826 + - -1.353266 + - - -2.7517 + - -1.059264 + - 0.461456 + - - -2.299791 + - -0.453579 + - 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value: -57.37073168280597 + value: -56.69718756235876 class: ThermoData xyz_dict: coords: @@ -105,6 +1173,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.095709189777686 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.982271 + - -0.723656 + - -0.136822 + - - 1.32013 + - 0.596754 + - 0.233754 + - - -0.107879 + - 0.706558 + - -0.259512 + - - -0.89308 + - -0.281255 + - 0.360764 + - - -2.224322 + - -0.268301 + - -0.070164 + - - 1.434358 + - -1.563798 + - 0.289739 + - - 2.008505 + - -0.855593 + - -1.221364 + - - 3.008884 + - -0.76429 + - 0.230124 + - - 1.323284 + - 0.726983 + - 1.319015 + - - 1.885849 + - 1.432555 + - -0.187239 + - - -0.514285 + - 1.703575 + - -0.033874 + - - -0.141672 + - 0.578826 + - -1.353266 + - - -2.7517 + - -1.059264 + - 0.461456 + - - -2.299791 + - -0.453579 + - -1.150266 + - - -2.709702 + - 0.692563 + - 0.149002 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index 4f5528e462..80fa399ec2 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -6,13 +6,455 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.96538388581636 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.3476e-06 + - -5.65681e-05 + - 0.0 + - - -0.9473546937 + - -0.5139237509 + - 0.0 + - - 0.0283042205 + - 1.0771798891 + - 0.0 + - - 0.9190645586 + - -0.5629167295 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.86874419072983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.3476e-06 + - -5.65681e-05 + - 0.0 + - - -0.9473546937 + - -0.5139237509 + - 0.0 + - - 0.0283042205 + - 1.0771798891 + - 0.0 + - - 0.9190645586 + - -0.5629167295 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.026565669051976 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.3476e-06 + - -5.65681e-05 + - 0.0 + - - -0.9473546937 + - -0.5139237509 + - 0.0 + - - 0.0283042205 + - 1.0771798891 + - 0.0 + - - 0.9190645586 + - -0.5629167295 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.9990902257733 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.3476e-06 + - -5.65681e-05 + - 0.0 + - - -0.9473546937 + - -0.5139237509 + - 0.0 + - - 0.0283042205 + - 1.0771798891 + - 0.0 + - - 0.9190645586 + - -0.5629167295 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.599283483204914 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.0e-06 + - 8.9e-05 + - 0.0 + - - -0.958225 + - -0.520141 + - 0.0 + - - 0.028632 + - 1.09005 + - 0.0 + - - 0.929604 + - -0.569714 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.62360907792283 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.0e-06 + - 9.8e-05 + - 0.0 + - - -0.948619 + - -0.514931 + - 0.0 + - - 0.02834 + - 1.079131 + - 0.0 + - - 0.920287 + - -0.564015 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.2760576346828 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-06 + - 4.3e-05 + - 0.0 + - - -0.948255 + - -0.514658 + - 0.0 + - - 0.028329 + - 1.078617 + - 0.0 + - - 0.919936 + - -0.563719 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.39049800330074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.0e-06 + - 7.1e-05 + - -0.0 + - - -0.94184 + - -0.511216 + - 0.0 + - - 0.028138 + - 1.071374 + - 0.0 + - - 0.913712 + - -0.559947 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.2766012989643 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.0e-06 + - 7.1e-05 + - -0.0 + - - -0.949559 + - -0.515406 + - -0.0 + - - 0.028368 + - 1.080153 + - -0.0 + - - 0.921199 + - -0.564536 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.656787572662736 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.0e-06 + - 7.1e-05 + - 0.0 + - - -0.950308 + - -0.515813 + - -0.0 + - - 0.028391 + - 1.081006 + - -0.0 + - - 0.921926 + - -0.564981 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.336820824986155 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.0e-06 + - 7.1e-05 + - 0.0 + - - -0.950308 + - -0.515813 + - -0.0 + - - 0.028391 + - 1.081006 + - -0.0 + - - 0.921926 + - -0.564981 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.1773932178988 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-06 + - 4.1e-05 + - 0.0 + - - -0.949588 + - -0.51538 + - -0.0 + - - 0.028369 + - 1.080131 + - -0.0 + - - 0.921229 + - -0.56451 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.73113392023676 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2596e-06 + - -5.66749e-05 + - 0.0 + - - -0.9470675219 + - -0.5143486342 + - 0.0 + - - 0.0277917471 + - 1.077143359 + - 0.0 + - - 0.9192893324 + - -0.5624546753 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.81279235216254 + value: 35.602736575316236 class: ThermoData xyz_dict: coords: @@ -40,6 +482,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.28094227124083 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.0e-06 + - 9.8e-05 + - 0.0 + - - -0.948619 + - -0.514931 + - 0.0 + - - 0.02834 + - 1.079131 + - 0.0 + - - 0.920287 + - -0.564015 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 @@ -72,7 +548,7 @@ reference_data: CCCBDB: atomization_energy: class: ScalarQuantity - uncertainty: 0.7 + uncertainty: 0.7000000000000005 uncertainty_type: +|- units: kJ/mol value: 1209.3 diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index f273d3c240..f74a366b22 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -7,13 +7,321 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.28596651077531 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6104612109 + - -0.0161605303 + - 5.107e-07 + - - -0.8121890396 + - 0.1433369302 + - 1.784e-06 + - - 1.0717145299 + - -0.5431806777 + - -0.8821161383 + - - 1.09692835 + - 0.9750323992 + - -0.0001563646 + - - 1.0717607294 + - -0.5429216648 + - 0.8822517629 + - - -1.2178475973 + - -0.795325386 + - 5.1877e-06 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.92050224113377 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6104612109 + - -0.0161605303 + - 5.107e-07 + - - -0.8121890396 + - 0.1433369302 + - 1.784e-06 + - - 1.0717145299 + - -0.5431806777 + - -0.8821161383 + - - 1.09692835 + - 0.9750323992 + - -0.0001563646 + - - 1.0717607294 + - -0.5429216648 + - 0.8822517629 + - - -1.2178475973 + - -0.795325386 + - 5.1877e-06 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.8620863417707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6104612109 + - -0.0161605303 + - 5.107e-07 + - - -0.8121890396 + - 0.1433369302 + - 1.784e-06 + - - 1.0717145299 + - -0.5431806777 + - -0.8821161383 + - - 1.09692835 + - 0.9750323992 + - -0.0001563646 + - - 1.0717607294 + - -0.5429216648 + - 0.8822517629 + - - -1.2178475973 + - -0.795325386 + - 5.1877e-06 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.063332948273704 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6104612109 + - -0.0161605303 + - 5.107e-07 + - - -0.8121890396 + - 0.1433369302 + - 1.784e-06 + - - 1.0717145299 + - -0.5431806777 + - -0.8821161383 + - - 1.09692835 + - 0.9750323992 + - -0.0001563646 + - - 1.0717607294 + - -0.5429216648 + - 0.8822517629 + - - -1.2178475973 + - -0.795325386 + - 5.1877e-06 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.68606833392372 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.568033 + - -0.012198 + - -1.5e-05 + - - -0.820697 + - 0.161756 + - -4.8e-05 + - - 1.092755 + - -0.554583 + - -0.886591 + - - 1.096997 + - 0.978158 + - -0.000138 + - - 1.092742 + - -0.554355 + - 0.886707 + - - -1.209002 + - -0.797997 + - 7.2e-05 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.36232413419147 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.577883 + - -0.016757 + - -1.4e-05 + - - -0.821502 + - 0.160216 + - -4.7e-05 + - - 1.094313 + - -0.551528 + - -0.882748 + - - 1.09102 + - 0.974737 + - -0.000138 + - - 1.0943 + - -0.551301 + - 0.882865 + - - -1.215186 + - -0.794586 + - 7.0e-05 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.97878146242057 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6041334026 + - -0.014831646 + - 5.117e-07 + - - -0.8124376755 + - 0.1425387134 + - 1.1042e-06 + - - 1.0864940185 + - -0.5403297228 + - -0.8813272364 + - - 1.0904704879 + - 0.9795541863 + - -4.50944e-05 + - - 1.0865167657 + - -0.540259286 + - 0.8813599091 + - - -1.2012179591 + - -0.8077462949 + - 1.6218e-06 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.00498848752911 + value: 33.5196818984488 class: ThermoData xyz_dict: coords: @@ -51,6 +359,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.97067103891742 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.597958 + - -0.016238 + - -1.4e-05 + - - -0.812749 + - 0.149773 + - -4.6e-05 + - - 1.078068 + - -0.547169 + - -0.882799 + - - 1.091997 + - 0.975059 + - -0.000138 + - - 1.078055 + - -0.546943 + - 0.882914 + - - -1.2125 + - -0.7937 + - 7.1e-05 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index e16583313f..8c926ac055 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -8,13 +8,321 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.94676385529454 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6258391663 + - -0.0124440418 + - 4.88052e-05 + - - -0.7988418585 + - 0.1529064409 + - 2.10664e-05 + - - 0.961010315 + - -0.5817892712 + - -0.8778619313 + - - 1.1257181275 + - 0.9548124857 + - 0.0018531399 + - - 0.9610689062 + - -0.5853557602 + - 0.8755690194 + - - -1.2109393369 + - -0.7833482894 + - -5.237e-07 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.951531358347694 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6258391663 + - -0.0124440418 + - 4.88052e-05 + - - -0.7988418585 + - 0.1529064409 + - 2.10664e-05 + - - 0.961010315 + - -0.5817892712 + - -0.8778619313 + - - 1.1257181275 + - 0.9548124857 + - 0.0018531399 + - - 0.9610689062 + - -0.5853557602 + - 0.8755690194 + - - -1.2109393369 + - -0.7833482894 + - -5.237e-07 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.33869946114027 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6258391663 + - -0.0124440418 + - 4.88052e-05 + - - -0.7988418585 + - 0.1529064409 + - 2.10664e-05 + - - 0.961010315 + - -0.5817892712 + - -0.8778619313 + - - 1.1257181275 + - 0.9548124857 + - 0.0018531399 + - - 0.9610689062 + - -0.5853557602 + - 0.8755690194 + - - -1.2109393369 + - -0.7833482894 + - -5.237e-07 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.50981353772457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6258391663 + - -0.0124440418 + - 4.88052e-05 + - - -0.7988418585 + - 0.1529064409 + - 2.10664e-05 + - - 0.961010315 + - -0.5817892712 + - -0.8778619313 + - - 1.1257181275 + - 0.9548124857 + - 0.0018531399 + - - 0.9610689062 + - -0.5853557602 + - 0.8755690194 + - - -1.2109393369 + - -0.7833482894 + - -5.237e-07 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.18227660534717 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.616754 + - -0.011164 + - 7.7e-05 + - - -0.803723 + - 0.157828 + - 0.000757 + - - 0.963582 + - -0.585286 + - -0.883517 + - - 1.133465 + - 0.960319 + - 0.00166 + - - 0.96406 + - -0.588418 + - 0.881441 + - - -1.210284 + - -0.788498 + - -0.000789 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.90553216581488 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.62404 + - -0.013225 + - 7.3e-05 + - - -0.808003 + - 0.159123 + - 0.000759 + - - 0.965055 + - -0.583405 + - -0.87983 + - - 1.128388 + - 0.955362 + - 0.001651 + - - 0.96553 + - -0.586521 + - 0.877763 + - - -1.211155 + - -0.786553 + - -0.000786 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.96277866157315 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.625722313 + - -0.0123227809 + - 4.47547e-05 + - - -0.7994585727 + - 0.1528882262 + - 1.94363e-05 + - - 0.9619883229 + - -0.5813096155 + - -0.8778293777 + - - 1.1252900666 + - 0.9552239151 + - 0.0017069664 + - - 0.9620446844 + - -0.5845933915 + - 0.8757186781 + - - -1.2074469428 + - -0.7856018063 + - -8.488e-07 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.1765386951047 + value: 40.69378057716238 class: ThermoData xyz_dict: coords: @@ -52,6 +360,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.91917616498759 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.624517 + - -0.012902 + - 7.2e-05 + - - -0.797958 + - 0.153333 + - 0.000758 + - - 0.960625 + - -0.58232 + - -0.878727 + - - 1.125357 + - 0.955283 + - 0.001651 + - - 0.961109 + - -0.585433 + - 0.876662 + - - -1.209795 + - -0.783179 + - -0.000788 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 1ff84b9e19..9978507b39 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -8,13 +8,601 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.43360600266889 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7060102127 + - -5.297e-07 + - 0.0177552676 + - - 0.7482210375 + - -2.947e-07 + - -0.1211063759 + - - -1.115235154 + - 0.8767778765 + - -0.4838896748 + - - -1.0714174799 + - -6.5448e-05 + - 1.0513726399 + - - -1.1152498236 + - -0.8767056043 + - -0.48400599 + - - 1.1502074588 + - 0.8121580617 + - 0.3288693399 + - - 1.1502090122 + - -0.8121596449 + - 0.3288667109 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.461839363148664 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7060102127 + - -5.297e-07 + - 0.0177552676 + - - 0.7482210375 + - -2.947e-07 + - -0.1211063759 + - - -1.115235154 + - 0.8767778765 + - -0.4838896748 + - - -1.0714174799 + - -6.5448e-05 + - 1.0513726399 + - - -1.1152498236 + - -0.8767056043 + - -0.48400599 + - - 1.1502074588 + - 0.8121580617 + - 0.3288693399 + - - 1.1502090122 + - -0.8121596449 + - 0.3288667109 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.518838921500073 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7060102127 + - -5.297e-07 + - 0.0177552676 + - - 0.7482210375 + - -2.947e-07 + - -0.1211063759 + - - -1.115235154 + - 0.8767778765 + - -0.4838896748 + - - -1.0714174799 + - -6.5448e-05 + - 1.0513726399 + - - -1.1152498236 + - -0.8767056043 + - -0.48400599 + - - 1.1502074588 + - 0.8121580617 + - 0.3288693399 + - - 1.1502090122 + - -0.8121596449 + - 0.3288667109 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.301758093612175 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7060102127 + - -5.297e-07 + - 0.0177552676 + - - 0.7482210375 + - -2.947e-07 + - -0.1211063759 + - - -1.115235154 + - 0.8767778765 + - -0.4838896748 + - - -1.0714174799 + - -6.5448e-05 + - 1.0513726399 + - - -1.1152498236 + - -0.8767056043 + - -0.48400599 + - - 1.1502074588 + - 0.8121580617 + - 0.3288693399 + - - 1.1502090122 + - -0.8121596449 + - 0.3288667109 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.053032500284725 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.69558 + - 4.0e-06 + - 0.017064 + - - 0.748107 + - 1.1e-05 + - -0.127238 + - - -1.119449 + - 0.882653 + - -0.486466 + - - -1.07778 + - -4.4e-05 + - 1.058707 + - - -1.119447 + - -0.882601 + - -0.486547 + - - 1.152437 + - 0.813457 + - 0.331207 + - - 1.152438 + - -0.813475 + - 0.331135 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.0294750872556078 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.703466 + - 3.0e-06 + - 0.018034 + - - 0.746322 + - 1.1e-05 + - -0.119349 + - - -1.113257 + - 0.877787 + - -0.48398 + - - -1.072075 + - -4.5e-05 + - 1.05261 + - - -1.113256 + - -0.877734 + - -0.484062 + - - 1.148228 + - 0.812488 + - 0.32734 + - - 1.14823 + - -0.812505 + - 0.327269 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.191792563151449 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.706427 + - 2.0e-06 + - 0.018393 + - - 0.74935 + - 6.0e-06 + - -0.120918 + - - -1.115192 + - 0.878321 + - -0.483881 + - - -1.077093 + - -5.3e-05 + - 1.052817 + - - -1.115197 + - -0.878261 + - -0.483977 + - - 1.152641 + - 0.813621 + - 0.327736 + - - 1.152643 + - -0.813632 + - 0.327691 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.792169272422423 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.722578 + - 3.0e-06 + - 0.027203 + - - 0.745536 + - 9.0e-06 + - -0.071267 + - - -1.109004 + - 0.873671 + - -0.481854 + - - -1.112182 + - -4.3e-05 + - 1.045232 + - - -1.109002 + - -0.873619 + - -0.481933 + - - 1.173976 + - 0.827842 + - 0.300278 + - - 1.173978 + - -0.827857 + - 0.300203 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.889533392463922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.70438 + - 3.0e-06 + - 0.018167 + - - 0.754274 + - 1.1e-05 + - -0.130008 + - - -1.11756 + - 0.878532 + - -0.484324 + - - -1.076722 + - -4.4e-05 + - 1.054973 + - - -1.117559 + - -0.87848 + - -0.484404 + - - 1.151335 + - 0.812103 + - 0.331766 + - - 1.151336 + - -0.812122 + - 0.331692 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.4215009986348688 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.702075 + - 4.0e-06 + - 0.016526 + - - 0.754621 + - 1.2e-05 + - -0.13596 + - - -1.117169 + - 0.881136 + - -0.483547 + - - -1.072368 + - -4.4e-05 + - 1.055101 + - - -1.117167 + - -0.881084 + - -0.483627 + - - 1.14744 + - 0.809592 + - 0.334721 + - - 1.147442 + - -0.809611 + - 0.334648 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.6701830386295085 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.702075 + - 4.0e-06 + - 0.016526 + - - 0.754621 + - 1.2e-05 + - -0.13596 + - - -1.117169 + - 0.881136 + - -0.483547 + - - -1.072368 + - -4.4e-05 + - 1.055101 + - - -1.117167 + - -0.881084 + - -0.483627 + - - 1.14744 + - 0.809592 + - 0.334721 + - - 1.147442 + - -0.809611 + - 0.334648 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.067929637013078 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7053901183 + - -4.847e-07 + - 0.0177141252 + - - 0.748685494 + - -2.688e-07 + - -0.1217786514 + - - -1.11470236 + - 0.8767605171 + - -0.4842834935 + - - -1.0730231013 + - -5.85675e-05 + - 1.0511194069 + - - -1.1147156464 + - -0.876695679 + - -0.4843876679 + - - 1.1469909645 + - 0.8119408656 + - 0.3318599797 + - - 1.1469923949 + - -0.8119423464 + - 0.3318575831 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.221467875440993 + value: -6.141446360458699 class: ThermoData xyz_dict: coords: @@ -57,6 +645,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.207582323393817 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.703466 + - 3.0e-06 + - 0.018034 + - - 0.746322 + - 1.1e-05 + - -0.119349 + - - -1.113257 + - 0.877787 + - -0.48398 + - - -1.072075 + - -4.5e-05 + - 1.05261 + - - -1.113256 + - -0.877734 + - -0.484062 + - - 1.148228 + - 0.812488 + - 0.32734 + - - 1.14823 + - -0.812505 + - 0.327269 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index 81541d5245..1db23a6dc5 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -19,13 +19,741 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.695368685434918 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2149825493 + - -3.9001e-06 + - 0.0449957477 + - - -0.7527550034 + - -2.36449e-05 + - -0.3649498427 + - - 0.0530635726 + - -1.1870921926 + - 0.163846212 + - - 1.5202612844 + - -0.7754637341 + - -0.0312441694 + - - 1.5202789812 + - 0.7754584979 + - -0.0311073733 + - - 0.0530408466 + - 1.1871116832 + - 0.1637390951 + - - -2.7359206986 + - 0.8819808428 + - -0.3323101927 + - - -2.3039652764 + - -0.0002606481 + - 1.1348041564 + - - -2.7360771213 + - -0.8817108425 + - -0.3327405775 + - - -0.6853160276 + - -7.36855e-05 + - -1.4605041046 + - - -0.1698031068 + - -1.3103085757 + - 1.2292419689 + - - -0.1962120258 + - -2.1275470851 + - -0.3302936617 + - - 2.1652474348 + - -1.1882483998 + - 0.7443990878 + - - 1.894687396 + - -1.1534533076 + - -0.9839240586 + - - 1.8949716323 + - 1.1536191647 + - -0.9836119547 + - - 2.1650781632 + - 1.1880731941 + - 0.7447823098 + - - -0.1699571138 + - 1.3105334246 + - 1.2290819417 + - - -0.1961760486 + - 2.1274756617 + - -0.3306029314 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.095361879991128 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2149825493 + - -3.9001e-06 + - 0.0449957477 + - - -0.7527550034 + - -2.36449e-05 + - -0.3649498427 + - - 0.0530635726 + - -1.1870921926 + - 0.163846212 + - - 1.5202612844 + - -0.7754637341 + - -0.0312441694 + - - 1.5202789812 + - 0.7754584979 + - -0.0311073733 + - - 0.0530408466 + - 1.1871116832 + - 0.1637390951 + - - -2.7359206986 + - 0.8819808428 + - -0.3323101927 + - - -2.3039652764 + - -0.0002606481 + - 1.1348041564 + - - -2.7360771213 + - -0.8817108425 + - -0.3327405775 + - - -0.6853160276 + - -7.36855e-05 + - -1.4605041046 + - - -0.1698031068 + - -1.3103085757 + - 1.2292419689 + - - -0.1962120258 + - -2.1275470851 + - -0.3302936617 + - - 2.1652474348 + - -1.1882483998 + - 0.7443990878 + - - 1.894687396 + - -1.1534533076 + - -0.9839240586 + - - 1.8949716323 + - 1.1536191647 + - -0.9836119547 + - - 2.1650781632 + - 1.1880731941 + - 0.7447823098 + - - -0.1699571138 + - 1.3105334246 + - 1.2290819417 + - - -0.1961760486 + - 2.1274756617 + - -0.3306029314 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.13537845666738 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2149825493 + - -3.9001e-06 + - 0.0449957477 + - - -0.7527550034 + - -2.36449e-05 + - -0.3649498427 + - - 0.0530635726 + - -1.1870921926 + - 0.163846212 + - - 1.5202612844 + - -0.7754637341 + - -0.0312441694 + - - 1.5202789812 + - 0.7754584979 + - -0.0311073733 + - - 0.0530408466 + - 1.1871116832 + - 0.1637390951 + - - -2.7359206986 + - 0.8819808428 + - -0.3323101927 + - - -2.3039652764 + - -0.0002606481 + - 1.1348041564 + - - -2.7360771213 + - -0.8817108425 + - -0.3327405775 + - - -0.6853160276 + - -7.36855e-05 + - -1.4605041046 + - - -0.1698031068 + - -1.3103085757 + - 1.2292419689 + - - -0.1962120258 + - -2.1275470851 + - -0.3302936617 + - - 2.1652474348 + - -1.1882483998 + - 0.7443990878 + - - 1.894687396 + - -1.1534533076 + - -0.9839240586 + - - 1.8949716323 + - 1.1536191647 + - -0.9836119547 + - - 2.1650781632 + - 1.1880731941 + - 0.7447823098 + - - -0.1699571138 + - 1.3105334246 + - 1.2290819417 + - - -0.1961760486 + - 2.1274756617 + - -0.3306029314 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.835520278272448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2149825493 + - -3.9001e-06 + - 0.0449957477 + - - -0.7527550034 + - -2.36449e-05 + - -0.3649498427 + - - 0.0530635726 + - -1.1870921926 + - 0.163846212 + - - 1.5202612844 + - -0.7754637341 + - -0.0312441694 + - - 1.5202789812 + - 0.7754584979 + - -0.0311073733 + - - 0.0530408466 + - 1.1871116832 + - 0.1637390951 + - - -2.7359206986 + - 0.8819808428 + - -0.3323101927 + - - -2.3039652764 + - -0.0002606481 + - 1.1348041564 + - - -2.7360771213 + - -0.8817108425 + - -0.3327405775 + - - -0.6853160276 + - -7.36855e-05 + - -1.4605041046 + - - -0.1698031068 + - -1.3103085757 + - 1.2292419689 + - - -0.1962120258 + - -2.1275470851 + - -0.3302936617 + - - 2.1652474348 + - -1.1882483998 + - 0.7443990878 + - - 1.894687396 + - -1.1534533076 + - -0.9839240586 + - - 1.8949716323 + - 1.1536191647 + - -0.9836119547 + - - 2.1650781632 + - 1.1880731941 + - 0.7447823098 + - - -0.1699571138 + - 1.3105334246 + - 1.2290819417 + - - -0.1961760486 + - 2.1274756617 + - -0.3306029314 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.018576625803432 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.224199 + - 1.2e-05 + - 0.046119 + - - -0.757027 + - 1.3e-05 + - -0.356575 + - - 0.056183 + - -1.191218 + - 0.163814 + - - 1.524671 + - -0.776347 + - -0.031149 + - - 1.524677 + - 0.776344 + - -0.031123 + - - 0.056192 + - 1.19122 + - 0.163854 + - - -2.746622 + - 0.889178 + - -0.339366 + - - -2.327917 + - -6.0e-06 + - 1.143928 + - - -2.746628 + - -0.889138 + - -0.339395 + - - -0.692682 + - 3.1e-05 + - -1.46125 + - - -0.164967 + - -1.327321 + - 1.237309 + - - -0.196237 + - -2.137727 + - -0.33838 + - - 2.176149 + - -1.195586 + - 0.749538 + - - 1.904441 + - -1.158294 + - -0.991193 + - - 1.90445 + - 1.158321 + - -0.991153 + - - 2.176158 + - 1.195551 + - 0.749579 + - - -0.164957 + - 1.327288 + - 1.237353 + - - -0.196221 + - 2.137747 + - -0.338308 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.948021928865312 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.230637 + - 6.0e-06 + - 0.052818 + - - -0.760982 + - 1.0e-06 + - -0.361013 + - - 0.055226 + - -1.197461 + - 0.158004 + - - 1.531117 + - -0.779935 + - -0.029102 + - - 1.531135 + - 0.779927 + - -0.028994 + - - 0.055224 + - 1.197472 + - 0.157994 + - - -2.754341 + - 0.883954 + - -0.32708 + - - -2.328103 + - 1.0e-05 + - 1.145172 + - - -2.754346 + - -0.883941 + - -0.327075 + - - -0.704764 + - -8.0e-06 + - -1.460013 + - - -0.166922 + - -1.342628 + - 1.223715 + - - -0.190568 + - -2.13562 + - -0.349278 + - - 2.173509 + - -1.194579 + - 0.752729 + - - 1.91692 + - -1.158735 + - -0.980914 + - - 1.917089 + - 1.158859 + - -0.98069 + - - 2.173424 + - 1.194437 + - 0.752993 + - - -0.166989 + - 1.342696 + - 1.223682 + - - -0.190528 + - 2.135609 + - -0.349348 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.0355779770507 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2150900094 + - -4.0034e-06 + - 0.0452185169 + - - -0.7528198882 + - -2.42451e-05 + - -0.3648568862 + - - 0.0530949218 + - -1.1872254979 + - 0.1635746703 + - - 1.5202952574 + - -0.7754481824 + - -0.0310993877 + - - 1.520313322 + - 0.7754428654 + - -0.0309591627 + - - 0.0530716197 + - 1.1872454525 + - 0.1634648691 + - - -2.7359730507 + - 0.8819862886 + - -0.3321580111 + - - -2.3041726285 + - -0.0002643745 + - 1.135025416 + - - -2.736132212 + - -0.8817122173 + - -0.3325945121 + - - -0.6856584085 + - -7.57083e-05 + - -1.4604630895 + - - -0.1698221846 + - -1.3110876499 + - 1.228899592 + - - -0.1959167432 + - -2.1274874984 + - -0.3310974904 + - - 2.1649946021 + - -1.1881639497 + - 0.7448287926 + - - 1.8951186791 + - -1.1533413722 + - -0.9836795846 + - - 1.895409736 + - 1.1535114848 + - -0.9833596127 + - - 2.1648208132 + - 1.1879844979 + - 0.7452215581 + - - -0.1699800857 + - 1.3113179089 + - 1.2287354351 + - - -0.1958798573 + - 2.127414255 + - -0.3314142117 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.227244225904098 + value: -24.769394593233176 class: ThermoData xyz_dict: coords: @@ -123,6 +851,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.68252506760383 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.216441 + - 1.1e-05 + - 0.050536 + - - -0.754815 + - 1.1e-05 + - -0.361485 + - - 0.054058 + - -1.189114 + - 0.159339 + - - 1.520835 + - -0.775236 + - -0.029425 + - - 1.520843 + - 0.775232 + - -0.029385 + - - 0.054065 + - 1.189117 + - 0.15937 + - - -2.73654 + - 0.882499 + - -0.32804 + - - -2.307551 + - -3.0e-06 + - 1.140375 + - - -2.736547 + - -0.882464 + - -0.328063 + - - -0.695239 + - 2.4e-05 + - -1.456954 + - - -0.168877 + - -1.325228 + - 1.222957 + - - -0.192537 + - -2.125339 + - -0.344236 + - - 2.161957 + - -1.187488 + - 0.750034 + - - 1.900831 + - -1.152849 + - -0.9802 + - - 1.900868 + - 1.152892 + - -0.98013 + - - 2.16195 + - 1.187434 + - 0.750113 + - - -0.16888 + - 1.325213 + - 1.222988 + - - -0.192516 + - 2.125354 + - -0.344189 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index 4447431d62..7f0445c1ca 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -6,13 +6,481 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.99731975706713 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5047153108 + - - -1.1015957955 + - 1.7e-09 + - -0.2907624355 + - - 1.1015957955 + - -1.7e-09 + - -0.2907624355 + - - 0.0 + - -0.9112486746 + - 1.1027159012 + - - 2.44e-08 + - 0.9112486746 + - 1.1027159012 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -107.50537381097173 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5047153108 + - - -1.1015957955 + - 1.7e-09 + - -0.2907624355 + - - 1.1015957955 + - -1.7e-09 + - -0.2907624355 + - - 0.0 + - -0.9112486746 + - 1.1027159012 + - - 2.44e-08 + - 0.9112486746 + - 1.1027159012 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.73042173022273 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5047153108 + - - -1.1015957955 + - 1.7e-09 + - -0.2907624355 + - - 1.1015957955 + - -1.7e-09 + - -0.2907624355 + - - 0.0 + - -0.9112486746 + - 1.1027159012 + - - 2.44e-08 + - 0.9112486746 + - 1.1027159012 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.43386422929274 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5047153108 + - - -1.1015957955 + - 1.7e-09 + - -0.2907624355 + - - 1.1015957955 + - -1.7e-09 + - -0.2907624355 + - - 0.0 + - -0.9112486746 + - 1.1027159012 + - - 2.44e-08 + - 0.9112486746 + - 1.1027159012 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -105.41738114416646 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.490255 + - - -1.096527 + - 0.0 + - -0.289513 + - - 1.096527 + - 0.0 + - -0.289513 + - - 0.0 + - -0.913383 + - 1.108696 + - - 0.0 + - 0.913382 + - 1.108696 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -105.72016045327422 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.500429 + - - -1.098813 + - 0.0 + - -0.288634 + - - 1.098813 + - 0.0 + - -0.288634 + - - 0.0 + - -0.911346 + - 1.102731 + - - 0.0 + - 0.911346 + - 1.102731 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -106.6266435100431 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.504141 + - - -1.105637 + - 0.0 + - -0.290859 + - - 1.105637 + - 0.0 + - -0.290859 + - - 0.0 + - -0.912251 + - 1.103106 + - - 0.0 + - 0.912251 + - 1.103106 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -112.03461507222542 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.504463 + - - -1.116573 + - 0.0 + - -0.293524 + - - 1.116573 + - 0.0 + - -0.293524 + - - 0.0 + - -0.888949 + - 1.105604 + - - 0.0 + - 0.888949 + - 1.105604 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -110.56889146749096 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.502928 + - - -1.10816 + - -0.0 + - -0.290762 + - - 1.10816 + - 0.0 + - -0.290762 + - - 0.0 + - -0.912701 + - 1.10361 + - - -0.0 + - 0.912701 + - 1.10361 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -106.79655042832321 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.493723 + - - -1.099786 + - 0.0 + - -0.291216 + - - 1.099786 + - 0.0 + - -0.291216 + - - 0.0 + - -0.909094 + - 1.108666 + - - 0.0 + - 0.909094 + - 1.108666 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -106.68867244684282 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.493723 + - - -1.099786 + - 0.0 + - -0.291216 + - - 1.099786 + - 0.0 + - -0.291216 + - - 0.0 + - -0.909094 + - 1.108666 + - - 0.0 + - 0.909094 + - 1.108666 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -109.69808177258477 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5036065334 + - - -1.101254162 + - 1.5e-09 + - -0.2903724846 + - - 1.101254162 + - -1.5e-09 + - -0.2903724846 + - - 0.0 + - -0.91107441 + - 1.1025326582 + - - 3.28e-08 + - 0.91107441 + - 1.1025326582 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -107.73367947103125 + value: -110.14672636469724 class: ThermoData xyz_dict: coords: @@ -45,6 +513,45 @@ calculated_data: - F - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -110.99473336069525 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.500429 + - - -1.098813 + - 0.0 + - -0.288634 + - - 1.098813 + - 0.0 + - -0.288634 + - - 0.0 + - -0.911346 + - 1.102731 + - - 0.0 + - 0.911346 + - 1.102731 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index 69c897ec8d..9c99b0075c 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -5,13 +5,390 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 93.12699524628766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1001940936 + - - -0.9992055561 + - -0.0 + - -0.3005822808 + - - 0.9992055561 + - 0.0 + - -0.3005822808 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 92.77515184421597 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1001940936 + - - -0.9992055561 + - -0.0 + - -0.3005822808 + - - 0.9992055561 + - 0.0 + - -0.3005822808 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 92.94754107502261 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1001940936 + - - -0.9992055561 + - -0.0 + - -0.3005822808 + - - 0.9992055561 + - 0.0 + - -0.3005822808 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 93.07937402423804 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1001940936 + - - -0.9992055561 + - -0.0 + - -0.3005822808 + - - 0.9992055561 + - 0.0 + - -0.3005822808 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 92.6602682644542 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.118859 + - - -1.004061 + - 0.0 + - -0.309915 + - - 1.004061 + - 0.0 + - -0.309915 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 92.57580093234557 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.111979 + - - -0.995383 + - 0.0 + - -0.306474 + - - 0.995383 + - 0.0 + - -0.306474 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 94.4128255395145 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.107934 + - - -0.996267 + - 0.0 + - -0.304452 + - - 0.996267 + - 0.0 + - -0.304452 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 93.18407345807694 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.127532 + - - -0.975381 + - 0.0 + - -0.314251 + - - 0.975381 + - 0.0 + - -0.314251 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 93.45438054965629 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.1099 + - - -0.996764 + - 0.0 + - -0.305435 + - - 0.996764 + - -0.0 + - -0.305435 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 94.50109466665961 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.115521 + - - -0.994449 + - 0.0 + - -0.308246 + - - 0.994449 + - 0.0 + - -0.308246 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 95.21349141294368 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.115521 + - - -0.994449 + - 0.0 + - -0.308246 + - - 0.994449 + - 0.0 + - -0.308246 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 93.36820426165927 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.10991 + - - -0.996761 + - 0.0 + - -0.30544 + - - 0.996761 + - 0.0 + - -0.30544 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 94.76779057354511 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.100416341 + - - -0.998814742 + - -0.0 + - -0.301249023 + - - 0.998814742 + - 0.0 + - -0.301249023 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 93.95176758610631 + value: 94.18189161609139 class: ThermoData xyz_dict: coords: @@ -34,6 +411,35 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 94.60929546994211 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.111979 + - - -0.995383 + - 0.0 + - -0.306474 + - - 0.995383 + - 0.0 + - -0.306474 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyleneamidogen anion.yml b/input/reference_sets/main/Methyleneamidogen anion.yml index faf28574b3..87d07a5364 100644 --- a/input/reference_sets/main/Methyleneamidogen anion.yml +++ b/input/reference_sets/main/Methyleneamidogen anion.yml @@ -5,13 +5,217 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.82693563791957 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4878159788 + - - 0.0 + - 0.0 + - -0.749273603 + - - 0.9273314686 + - -0.0 + - 1.1590086897 + - - -0.9273314686 + - 0.0 + - 1.1590086897 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.21714014782866 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4878159788 + - - 0.0 + - 0.0 + - -0.749273603 + - - 0.9273314686 + - -0.0 + - 1.1590086897 + - - -0.9273314686 + - 0.0 + - 1.1590086897 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.63083599024808 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4878159788 + - - 0.0 + - 0.0 + - -0.749273603 + - - 0.9273314686 + - -0.0 + - 1.1590086897 + - - -0.9273314686 + - 0.0 + - 1.1590086897 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.729636500458895 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4878159788 + - - 0.0 + - 0.0 + - -0.749273603 + - - 0.9273314686 + - -0.0 + - 1.1590086897 + - - -0.9273314686 + - 0.0 + - 1.1590086897 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.347444518098136 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.535903 + - - 0.0 + - 0.0 + - -0.701669 + - - 0.935604 + - 0.0 + - 1.111163 + - - -0.935604 + - 0.0 + - 1.111163 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.52801500913211 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4856432629 + - - 0.0 + - 0.0 + - -0.7492260159 + - - 0.9271994828 + - 0.0 + - 1.1653612668 + - - -0.9271994828 + - 0.0 + - 1.1653612668 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.40645410499639 + value: 46.80312417807921 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index 1554f5f0f1..411a025276 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -6,13 +6,421 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.34971651379509 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5007246046 + - - 0.0 + - 0.0 + - -0.7349428539 + - - 0.937474576 + - -0.0 + - 1.0701264898 + - - -0.937474576 + - 0.0 + - 1.0701264898 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.57165387946283 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5007246046 + - - 0.0 + - 0.0 + - -0.7349428539 + - - 0.937474576 + - -0.0 + - 1.0701264898 + - - -0.937474576 + - 0.0 + - 1.0701264898 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.12598794145595 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5007246046 + - - 0.0 + - 0.0 + - -0.7349428539 + - - 0.937474576 + - -0.0 + - 1.0701264898 + - - -0.937474576 + - 0.0 + - 1.0701264898 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.22666750824407 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5007246046 + - - 0.0 + - 0.0 + - -0.7349428539 + - - 0.937474576 + - -0.0 + - 1.0701264898 + - - -0.937474576 + - 0.0 + - 1.0701264898 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.17957312182691 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.497088 + - - 0.0 + - 0.0 + - -0.745512 + - - 0.943663 + - 0.0 + - 1.077229 + - - -0.943663 + - 0.0 + - 1.077229 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.2650684894517 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.500205 + - - 0.0 + - 0.0 + - -0.735901 + - - 0.93718 + - 0.0 + - 1.070865 + - - -0.93718 + - 0.0 + - 1.070865 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.175127099008584 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.49827 + - - 0.0 + - 0.0 + - -0.739309 + - - 0.935595 + - 0.0 + - 1.073537 + - - -0.935595 + - 0.0 + - 1.073537 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.64352046110012 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.517203 + - - 0.0 + - 0.0 + - -0.763384 + - - 0.922108 + - 0.0 + - 1.076108 + - - -0.922108 + - 0.0 + - 1.076108 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.06460589885922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.498015 + - - 0.0 + - -0.0 + - -0.742908 + - - 0.936111 + - 0.0 + - 1.075464 + - - -0.936111 + - -0.0 + - 1.075464 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.46238406759429 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.497414 + - - -0.0 + - -0.0 + - -0.746391 + - - 0.934326 + - -0.0 + - 1.077506 + - - -0.934326 + - -0.0 + - 1.077506 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.62617961621193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.497414 + - - -0.0 + - -0.0 + - -0.746391 + - - 0.934326 + - -0.0 + - 1.077506 + - - -0.934326 + - -0.0 + - 1.077506 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.033286515817466 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5006149807 + - - 0.0 + - 0.0 + - -0.7350667005 + - - 0.9370093209 + - -0.0 + - 1.0708888418 + - - -0.9370093209 + - 0.0 + - 1.0708888418 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.008685967014735 + value: 56.40818967164094 class: ThermoData xyz_dict: coords: @@ -40,6 +448,40 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.41534190112269 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.500205 + - - 0.0 + - 0.0 + - -0.735901 + - - 0.93718 + - 0.0 + - 1.070865 + - - -0.93718 + - 0.0 + - 1.070865 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index 34cd45d2aa..1f84d7905b 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -4,13 +4,325 @@ adjacency_list: | 1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 140.9556989367646 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1600067534 + - - 0.0 + - 0.0 + - -0.9600405206 + isotopes: + - 12 + - 1 + symbols: + - C + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.12612577820252 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1600067534 + - - 0.0 + - 0.0 + - -0.9600405206 + isotopes: + - 12 + - 1 + symbols: + - C + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.23518036103707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1600067534 + - - 0.0 + - 0.0 + - -0.9600405206 + isotopes: + - 12 + - 1 + symbols: + - C + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.24277524815798 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1600067534 + - - 0.0 + - 0.0 + - -0.9600405206 + isotopes: + - 12 + - 1 + symbols: + - C + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.79873417379338 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.16603 + - - 0.0 + - 0.0 + - -0.966063 + isotopes: + - 12 + - 1 + symbols: + - C + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.7528599557241 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.161381 + - - 0.0 + - 0.0 + - -0.961415 + isotopes: + - 12 + - 1 + symbols: + - C + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 144.34646530468376 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.146877 + - - 0.0 + - 0.0 + - -0.946911 + isotopes: + - 12 + - 1 + symbols: + - C + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 140.9504372400855 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.159376 + - - 0.0 + - 0.0 + - -0.959409 + isotopes: + - 12 + - 1 + symbols: + - C + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 140.2750330195092 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.164001 + - - 0.0 + - 0.0 + - -0.964034 + isotopes: + - 12 + - 1 + symbols: + - C + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.78213314201685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.165296 + - - 0.0 + - 0.0 + - -0.96533 + isotopes: + - 12 + - 1 + symbols: + - C + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.55362610653796 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.165296 + - - 0.0 + - 0.0 + - -0.96533 + isotopes: + - 12 + - 1 + symbols: + - C + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 140.28346442911416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.164001 + - - 0.0 + - 0.0 + - -0.964034 + isotopes: + - 12 + - 1 + symbols: + - C + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 144.17705628892875 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1600729739 + - - 0.0 + - 0.0 + - -0.9604378436 + isotopes: + - 12 + - 1 + symbols: + - C + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 142.4722510716925 + value: 143.14487631765448 class: ThermoData xyz_dict: coords: @@ -28,6 +340,30 @@ calculated_data: symbols: - C - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 145.34248436760922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.161381 + - - 0.0 + - 0.0 + - -0.961415 + isotopes: + - 12 + - 1 + symbols: + - C + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index 620503aa88..7f20ef196d 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -5,13 +5,455 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 260.7465274473248 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.53306e-05 + - -8.41919e-05 + - 0.0 + - - 0.0764720219 + - 1.0875135388 + - 0.0 + - - -0.9805217919 + - -0.4773506151 + - 0.0 + - - 0.9041417539 + - -0.6096577721 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 260.76806176332633 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.53306e-05 + - -8.41919e-05 + - 0.0 + - - 0.0764720219 + - 1.0875135388 + - 0.0 + - - -0.9805217919 + - -0.4773506151 + - 0.0 + - - 0.9041417539 + - -0.6096577721 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 260.99711746356945 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.53306e-05 + - -8.41919e-05 + - 0.0 + - - 0.0764720219 + - 1.0875135388 + - 0.0 + - - -0.9805217919 + - -0.4773506151 + - 0.0 + - - 0.9041417539 + - -0.6096577721 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 261.0739314780768 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.53306e-05 + - -8.41919e-05 + - 0.0 + - - 0.0764720219 + - 1.0875135388 + - 0.0 + - - -0.9805217919 + - -0.4773506151 + - 0.0 + - - 0.9041417539 + - -0.6096577721 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 258.9470633135354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8e-05 + - 0.000111 + - 0.0 + - - 0.077242 + - 1.099451 + - 0.0 + - - -0.990645 + - -0.482683 + - 0.0 + - - 0.913452 + - -0.616457 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 258.8680265419067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7e-05 + - 0.000105 + - 0.0 + - - 0.076537 + - 1.089283 + - 0.0 + - - -0.981498 + - -0.478219 + - 0.0 + - - 0.905021 + - -0.610748 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 263.38735055578707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6e-05 + - 8.8e-05 + - 0.0 + - - 0.075632 + - 1.076381 + - 0.0 + - - -0.969897 + - -0.472544 + - 0.0 + - - 0.894326 + - -0.603504 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 264.3105305299473 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9e-05 + - 0.000107 + - -0.0 + - - 0.075535 + - 1.075039 + - 0.0 + - - -0.968657 + - -0.471964 + - 0.0 + - - 0.89318 + - -0.602761 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 261.13280671810674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9e-05 + - 0.000105 + - -0.0 + - - 0.076651 + - 1.09093 + - -0.0 + - - -0.982979 + - -0.478942 + - 0.0 + - - 0.906385 + - -0.611673 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 263.681050279899 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9e-05 + - 0.000105 + - -0.0 + - - 0.076774 + - 1.09267 + - 0.0 + - - -0.984547 + - -0.479707 + - 0.0 + - - 0.907831 + - -0.612648 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 264.3147096369616 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9e-05 + - 0.000105 + - 0.0 + - - 0.076774 + - 1.09267 + - -0.0 + - - -0.984547 + - -0.479707 + - -0.0 + - - 0.907831 + - -0.612648 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 261.21174935127925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9e-05 + - 0.000104 + - 0.0 + - - 0.076651 + - 1.090928 + - -0.0 + - - -0.982979 + - -0.478941 + - -0.0 + - - 0.906386 + - -0.611671 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 259.9471883577493 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.53891e-05 + - -8.45113e-05 + - 0.0 + - - 0.0764873366 + - 1.0874714806 + - 0.0 + - - -0.9804941009 + - -0.4773156039 + - 0.0 + - - 0.904099099 + - -0.6096488089 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 260.11417989206484 + value: 259.9056100189127 class: ThermoData xyz_dict: coords: @@ -39,6 +481,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 260.86501370808503 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7e-05 + - 0.000105 + - 0.0 + - - 0.076537 + - 1.089283 + - 0.0 + - - -0.981498 + - -0.478219 + - 0.0 + - - 0.905021 + - -0.610748 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index 0a1007e19e..7902db81d6 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -7,13 +7,541 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.10886207892072 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0390685402 + - -0.2189543143 + - -3.66e-08 + - - -0.0628510854 + - 0.6097213119 + - 3.653e-07 + - - -1.2237163405 + - -0.2781719131 + - -4.49e-08 + - - 1.0573787121 + - -0.8747058337 + - -0.8876988219 + - - 1.9433531315 + - 0.4107253025 + - -1.48787e-05 + - - 1.0573963223 + - -0.8746887729 + - 0.8877113565 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.843553058821396 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0390685402 + - -0.2189543143 + - -3.66e-08 + - - -0.0628510854 + - 0.6097213119 + - 3.653e-07 + - - -1.2237163405 + - -0.2781719131 + - -4.49e-08 + - - 1.0573787121 + - -0.8747058337 + - -0.8876988219 + - - 1.9433531315 + - 0.4107253025 + - -1.48787e-05 + - - 1.0573963223 + - -0.8746887729 + - 0.8877113565 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.772141267494387 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0390685402 + - -0.2189543143 + - -3.66e-08 + - - -0.0628510854 + - 0.6097213119 + - 3.653e-07 + - - -1.2237163405 + - -0.2781719131 + - -4.49e-08 + - - 1.0573787121 + - -0.8747058337 + - -0.8876988219 + - - 1.9433531315 + - 0.4107253025 + - -1.48787e-05 + - - 1.0573963223 + - -0.8746887729 + - 0.8877113565 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.52960525454922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0390685402 + - -0.2189543143 + - -3.66e-08 + - - -0.0628510854 + - 0.6097213119 + - 3.653e-07 + - - -1.2237163405 + - -0.2781719131 + - -4.49e-08 + - - 1.0573787121 + - -0.8747058337 + - -0.8876988219 + - - 1.9433531315 + - 0.4107253025 + - -1.48787e-05 + - - 1.0573963223 + - -0.8746887729 + - 0.8877113565 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.871729186614838 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.02363 + - -0.20333 + - -2.0e-06 + - - -0.064772 + - 0.606978 + - -5.0e-06 + - - -1.209956 + - -0.278515 + - 9.0e-06 + - - 1.054117 + - -0.883614 + - -0.891038 + - - 1.953486 + - 0.416003 + - -1.2e-05 + - - 1.054124 + - -0.883597 + - 0.891046 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.175949752664856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.03406 + - -0.215081 + - -2.0e-06 + - - -0.061473 + - 0.605575 + - -5.0e-06 + - - -1.219987 + - -0.276158 + - 8.0e-06 + - - 1.057077 + - -0.876517 + - -0.888236 + - - 1.943866 + - 0.412605 + - -1.2e-05 + - - 1.057085 + - -0.8765 + - 0.888245 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.880135954307462 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.037818 + - -0.215347 + - -2.0e-06 + - - -0.059726 + - 0.614893 + - -5.0e-06 + - - -1.236925 + - -0.28298 + - 8.0e-06 + - - 1.059376 + - -0.876824 + - -0.888317 + - - 1.950702 + - 0.410991 + - -1.2e-05 + - - 1.059384 + - -0.876807 + - 0.888325 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.834904267325953 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.040104 + - -0.206028 + - -2.0e-06 + - - -0.069499 + - 0.650395 + - -5.0e-06 + - - -1.263546 + - -0.317064 + - 9.0e-06 + - - 1.064135 + - -0.862468 + - -0.874318 + - - 1.975294 + - 0.371543 + - -1.1e-05 + - - 1.064142 + - -0.862452 + - 0.874325 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.88127979301675 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.036868 + - -0.210025 + - -2.0e-06 + - - -0.06155 + - 0.618116 + - -5.0e-06 + - - -1.229119 + - -0.289052 + - 8.0e-06 + - - 1.05317 + - -0.878466 + - -0.888459 + - - 1.958083 + - 0.411802 + - -1.2e-05 + - - 1.053177 + - -0.87845 + - 0.888467 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.101478607509353 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.027775 + - -0.205102 + - -2.0e-06 + - - -0.062064 + - 0.622808 + - -5.0e-06 + - - -1.222865 + - -0.292756 + - 8.0e-06 + - - 1.054313 + - -0.878755 + - -0.887027 + - - 1.95915 + - 0.406468 + - -1.2e-05 + - - 1.05432 + - -0.878738 + - 0.887036 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.77883238649514 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.027775 + - -0.205102 + - -2.0e-06 + - - -0.062064 + - 0.622808 + - -5.0e-06 + - - -1.222865 + - -0.292756 + - 8.0e-06 + - - 1.054313 + - -0.878755 + - -0.887027 + - - 1.95915 + - 0.406468 + - -1.2e-05 + - - 1.05432 + - -0.878738 + - 0.887036 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.856083014829487 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0326099307 + - -0.2206416182 + - -4.18e-08 + - - -0.0581546812 + - 0.6149300747 + - 2.784e-07 + - - -1.2212237391 + - -0.278702864 + - -1.53e-08 + - - 1.0448238793 + - -0.8804999091 + - -0.8867683857 + - - 1.9497072069 + - 0.3950207252 + - -1.01521e-05 + - - 1.0448366921 + - -0.8804887926 + - 0.886776684 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.068552174597176 + value: -22.09916676663939 class: ThermoData xyz_dict: coords: @@ -51,6 +579,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.356498209110752 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.03406 + - -0.215081 + - -2.0e-06 + - - -0.061473 + - 0.605575 + - -5.0e-06 + - - -1.219987 + - -0.276158 + - 8.0e-06 + - - 1.057077 + - -0.876517 + - -0.888236 + - - 1.943866 + - 0.412605 + - -1.2e-05 + - - 1.057085 + - -0.8765 + - 0.888245 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index e8dd1497fb..cdb1bb74ae 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -8,13 +8,321 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.3180393816515705 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0856953681 + - -0.1816616203 + - -1.2881e-06 + - - -0.1589513623 + - 0.5428342703 + - 2.3287e-06 + - - -1.1728922502 + - -0.2788524566 + - 3.761e-07 + - - 1.1370956855 + - -0.797653417 + - 0.8950223507 + - - 1.1367337814 + - -0.7982449144 + - -0.8946345983 + - - 1.8667472251 + - 0.5740135436 + - -0.0004016624 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.94325464066095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0856953681 + - -0.1816616203 + - -1.2881e-06 + - - -0.1589513623 + - 0.5428342703 + - 2.3287e-06 + - - -1.1728922502 + - -0.2788524566 + - 3.761e-07 + - - 1.1370956855 + - -0.797653417 + - 0.8950223507 + - - 1.1367337814 + - -0.7982449144 + - -0.8946345983 + - - 1.8667472251 + - 0.5740135436 + - -0.0004016624 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.813743258393985 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0856953681 + - -0.1816616203 + - -1.2881e-06 + - - -0.1589513623 + - 0.5428342703 + - 2.3287e-06 + - - -1.1728922502 + - -0.2788524566 + - 3.761e-07 + - - 1.1370956855 + - -0.797653417 + - 0.8950223507 + - - 1.1367337814 + - -0.7982449144 + - -0.8946345983 + - - 1.8667472251 + - 0.5740135436 + - -0.0004016624 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.905903482054901 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0856953681 + - -0.1816616203 + - -1.2881e-06 + - - -0.1589513623 + - 0.5428342703 + - 2.3287e-06 + - - -1.1728922502 + - -0.2788524566 + - 3.761e-07 + - - 1.1370956855 + - -0.797653417 + - 0.8950223507 + - - 1.1367337814 + - -0.7982449144 + - -0.8946345983 + - - 1.8667472251 + - 0.5740135436 + - -0.0004016624 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.679419016278944 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.078026 + - -0.179398 + - -3.0e-05 + - - -0.159297 + - 0.533335 + - -0.000145 + - - -1.175834 + - -0.267547 + - 0.000182 + - - 1.142734 + - -0.804145 + - 0.901709 + - - 1.142574 + - -0.80471 + - -0.901389 + - - 1.866224 + - 0.582901 + - -0.000339 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.4519164890870675 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086736 + - -0.181374 + - -3.4e-05 + - - -0.162048 + - 0.546179 + - -0.000166 + - - -1.185115 + - -0.278235 + - 0.000207 + - - 1.141778 + - -0.801404 + - 0.897325 + - - 1.141645 + - -0.801959 + - -0.897017 + - - 1.871432 + - 0.577229 + - -0.000328 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.5228496837590728 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0846811072 + - -0.1818147597 + - -1.5069e-06 + - - -0.1585604357 + - 0.5435897308 + - 2.5231e-06 + - - -1.1722686654 + - -0.2791339775 + - 4.155e-07 + - - 1.1358689608 + - -0.7983220246 + - 0.8947696406 + - - 1.135472632 + - -0.7989690698 + - -0.8943450249 + - - 1.867204573 + - 0.572533626 + - -0.0004390835 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.7043650853380281 + value: 1.6759162254128468 class: ThermoData xyz_dict: coords: @@ -52,6 +360,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.510932898714522 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.083248 + - -0.181802 + - -3.0e-05 + - - -0.158115 + - 0.537332 + - -0.000148 + - - -1.174229 + - -0.272883 + - 0.000187 + - - 1.139916 + - -0.798923 + - 0.895724 + - - 1.139761 + - -0.799482 + - -0.895409 + - - 1.863847 + - 0.576194 + - -0.000334 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 72160d9b2a..666b44f2d8 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -11,13 +11,845 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.371874598066354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7666426522 + - -0.2953445567 + - 0.1777647395 + - - -0.507583215 + - 0.1612890448 + - -0.5078972492 + - - 1.077027075 + - -0.526423158 + - 0.0559445519 + - - 0.3782604217 + - 1.1430786963 + - 0.1534994037 + - - -1.6055048746 + - -0.3710270178 + - 1.2533252076 + - - -2.5757531525 + - 0.4154375044 + - -0.0071465466 + - - -2.0819716418 + - -1.2717526136 + - -0.189265783 + - - -0.5692535249 + - 0.2384086667 + - -1.5874799894 + - - 0.8736348352 + - 1.888747336 + - -0.4536141587 + - - 0.1022078324 + - 1.4688175462 + - 1.1488670766 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.730183607765971 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7666426522 + - -0.2953445567 + - 0.1777647395 + - - -0.507583215 + - 0.1612890448 + - -0.5078972492 + - - 1.077027075 + - -0.526423158 + - 0.0559445519 + - - 0.3782604217 + - 1.1430786963 + - 0.1534994037 + - - -1.6055048746 + - -0.3710270178 + - 1.2533252076 + - - -2.5757531525 + - 0.4154375044 + - -0.0071465466 + - - -2.0819716418 + - -1.2717526136 + - -0.189265783 + - - -0.5692535249 + - 0.2384086667 + - -1.5874799894 + - - 0.8736348352 + - 1.888747336 + - -0.4536141587 + - - 0.1022078324 + - 1.4688175462 + - 1.1488670766 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.955864063929756 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7666426522 + - -0.2953445567 + - 0.1777647395 + - - -0.507583215 + - 0.1612890448 + - -0.5078972492 + - - 1.077027075 + - -0.526423158 + - 0.0559445519 + - - 0.3782604217 + - 1.1430786963 + - 0.1534994037 + - - -1.6055048746 + - -0.3710270178 + - 1.2533252076 + - - -2.5757531525 + - 0.4154375044 + - -0.0071465466 + - - -2.0819716418 + - -1.2717526136 + - -0.189265783 + - - -0.5692535249 + - 0.2384086667 + - -1.5874799894 + - - 0.8736348352 + - 1.888747336 + - -0.4536141587 + - - 0.1022078324 + - 1.4688175462 + - 1.1488670766 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.32997230561912 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7666426522 + - -0.2953445567 + - 0.1777647395 + - - -0.507583215 + - 0.1612890448 + - -0.5078972492 + - - 1.077027075 + - -0.526423158 + - 0.0559445519 + - - 0.3782604217 + - 1.1430786963 + - 0.1534994037 + - - -1.6055048746 + - -0.3710270178 + - 1.2533252076 + - - -2.5757531525 + - 0.4154375044 + - -0.0071465466 + - - -2.0819716418 + - -1.2717526136 + - -0.189265783 + - - -0.5692535249 + - 0.2384086667 + - -1.5874799894 + - - 0.8736348352 + - 1.888747336 + - -0.4536141587 + - - 0.1022078324 + - 1.4688175462 + - 1.1488670766 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.979906304270695 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.77153 + - -0.298674 + - 0.178407 + - - -0.506309 + - 0.161594 + - -0.500748 + - - 1.088545 + - -0.530841 + - 0.054151 + - - 0.387789 + - 1.142423 + - 0.154 + - - -1.624682 + - -0.377212 + - 1.26537 + - - -2.5886 + - 0.41496 + - -0.016196 + - - -2.084571 + - -1.283699 + - -0.196291 + - - -0.576236 + - 0.239894 + - -1.591876 + - - 0.879092 + - 1.900727 + - -0.463404 + - - 0.120922 + - 1.48206 + - 1.160583 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.104230757604455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.768652 + - -0.296362 + - 0.178396 + - - -0.507684 + - 0.161928 + - -0.501594 + - - 1.08408 + - -0.525063 + - 0.049599 + - - 0.381646 + - 1.141877 + - 0.153652 + - - -1.621154 + - -0.367956 + - 1.256616 + - - -2.57797 + - 0.412223 + - -0.017463 + - - -2.078292 + - -1.274891 + - -0.189465 + - - -0.573684 + - 0.239944 + - -1.581461 + - - 0.870104 + - 1.891107 + - -0.456733 + - - 0.116028 + - 1.468426 + - 1.15245 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.07203362886966 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.770719 + - -0.296715 + - 0.178024 + - - -0.510633 + - 0.166036 + - -0.502544 + - - 1.090931 + - -0.532774 + - 0.050861 + - - 0.381052 + - 1.145403 + - 0.153142 + - - -1.622861 + - -0.367578 + - 1.255975 + - - -2.584139 + - 0.408637 + - -0.01746 + - - -2.078096 + - -1.276635 + - -0.188818 + - - -0.57477 + - 0.240024 + - -1.582807 + - - 0.873598 + - 1.893329 + - -0.455272 + - - 0.120057 + - 1.471504 + - 1.152896 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.647684068465823 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.770757 + - -0.297209 + - 0.180642 + - - -0.504141 + - 0.157574 + - -0.514786 + - - 1.085822 + - -0.528625 + - 0.059956 + - - 0.38071 + - 1.148741 + - 0.155835 + - - -1.611733 + - -0.379297 + - 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- 0.130295 + - 1.473733 + - 1.156995 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.3278117864337515 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.775799 + - -0.299273 + - 0.178675 + - - -0.511405 + - 0.168299 + - -0.501663 + - - 1.099884 + - -0.534902 + - 0.049009 + - - 0.385033 + - 1.149323 + - 0.152835 + - - -1.633776 + - -0.369101 + - 1.260394 + - - -2.593423 + - 0.404663 + - -0.0215 + - - -2.081497 + - -1.282721 + - -0.189199 + - - -0.575463 + - 0.240307 + - -1.584622 + - - 0.878825 + - 1.898889 + - -0.457318 + - - 0.132041 + - 1.47575 + - 1.157387 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.841546270927598 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.775799 + - -0.299273 + - 0.178675 + - - -0.511405 + - 0.168299 + - -0.501663 + - - 1.099884 + - -0.534902 + - 0.049009 + - - 0.385033 + - 1.149323 + - 0.152835 + - - -1.633776 + - -0.369101 + - 1.260394 + - - -2.593423 + - 0.404663 + - -0.0215 + - - -2.081497 + - -1.282721 + - -0.189199 + - - -0.575463 + - 0.240307 + - -1.584622 + - - 0.878825 + - 1.898889 + - -0.457318 + - - 0.132041 + - 1.47575 + - 1.157387 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.28638414935730855 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.775828 + - -0.298323 + - 0.178882 + - - -0.511808 + - 0.169022 + - -0.501906 + - - 1.102345 + - -0.536228 + - 0.04852 + - - 0.383059 + - 1.149557 + - 0.152878 + - - -1.633869 + - -0.368688 + - 1.25928 + - - -2.592124 + - 0.405473 + - -0.020606 + - - -2.080207 + - -1.280865 + - -0.188326 + - - -0.573748 + - 0.240168 + - -1.58392 + - - 0.876326 + - 1.89738 + - -0.4578 + - - 0.130275 + - 1.473734 + - 1.156995 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.65460269592059 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7666171691 + - -0.2947354721 + - 0.1777679956 + - - -0.5071025939 + - 0.1606540503 + - -0.508115519 + - - 1.0765108265 + - -0.5264498427 + - 0.0560091558 + - - 0.3791549066 + - 1.1425932629 + - 0.1535780253 + - - -1.6046005271 + - -0.3711970917 + - 1.2531535504 + - - -2.5752983243 + - 0.4167913933 + - -0.0061511052 + - - -2.0830928359 + - -1.2707683293 + - -0.1893516424 + - - -0.5694460865 + - 0.2392796781 + - -1.5876726283 + - - 0.8736010397 + - 1.8886915929 + - -0.4539425953 + - - 0.1020526491 + - 1.4693291923 + - 1.148434917 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.109525684590249 + value: 10.26233059014449 class: ThermoData xyz_dict: coords: @@ -75,6 +907,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.002420283337132 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.768652 + - -0.296362 + - 0.178396 + - - -0.507684 + - 0.161928 + - -0.501594 + - - 1.08408 + - -0.525063 + - 0.049599 + - - 0.381646 + - 1.141877 + - 0.153652 + - - -1.621154 + - -0.367956 + - 1.256616 + - - -2.57797 + - 0.412223 + - -0.017463 + - - -2.078292 + - -1.274891 + - -0.189465 + - - -0.573684 + - 0.239944 + - -1.581461 + - - 0.870104 + - 1.891107 + - -0.456733 + - - 0.116028 + - 1.468426 + - 1.15245 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index c9155c61b1..7f0c299398 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -5,13 +5,455 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -72.03520628393258 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0890928764 + - 0.6135054243 + - -0.0 + - - -6.7373e-06 + - 5.03678e-05 + - 0.0 + - - -1.0759605852 + - 0.6362404292 + - 0.0 + - - -0.0131263961 + - -1.2497899252 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -67.85916286388458 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0890928764 + - 0.6135054243 + - -0.0 + - - -6.7373e-06 + - 5.03678e-05 + - 0.0 + - - -1.0759605852 + - 0.6362404292 + - 0.0 + - - -0.0131263961 + - -1.2497899252 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -71.37254367817847 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0890928764 + - 0.6135054243 + - -0.0 + - - -6.7373e-06 + - 5.03678e-05 + - 0.0 + - - -1.0759605852 + - 0.6362404292 + - 0.0 + - - -0.0131263961 + - -1.2497899252 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -70.8767705248381 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0890928764 + - 0.6135054243 + - -0.0 + - - -6.7373e-06 + - 5.03678e-05 + - 0.0 + - - -1.0759605852 + - 0.6362404292 + - 0.0 + - - -0.0131263961 + - -1.2497899252 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.615026955637354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.085029 + - 0.611328 + - 0.0 + - - -1.0e-06 + - 6.0e-06 + - 0.0 + - - -1.071952 + - 0.633986 + - 0.0 + - - -0.013077 + - -1.245313 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.085148499979155 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086644 + - 0.612249 + - 0.0 + - - -1.0e-06 + - 2.0e-06 + - 0.0 + - - -1.073546 + - 0.634938 + - 0.0 + - - -0.013098 + - -1.247182 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -72.84093781942978 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.072038 + - 0.604 + - 0.0 + - - -8.0e-06 + - 2.0e-05 + - 0.0 + - - -1.059115 + - 0.62639 + - 0.0 + - - -0.012916 + - -1.230404 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -79.61412819751885 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.11802 + - 0.629928 + - -0.0 + - - -0.0 + - -1.0e-06 + - 0.0 + - - -1.104543 + - 0.65327 + - -0.0 + - - -0.013478 + - -1.283191 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -78.02035207085392 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.097366 + - 0.618291 + - 0.0 + - - -0.0 + - 2.0e-06 + - -0.0 + - - -1.084138 + - 0.641203 + - -0.0 + - - -0.013228 + - -1.25949 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -74.42712736635993 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.096383 + - 0.61774 + - -0.0 + - - -0.0 + - 1.0e-06 + - 0.0 + - - -1.083168 + - 0.640632 + - -0.0 + - - -0.013216 + - -1.258366 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -73.34834169317722 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.096383 + - 0.61774 + - -0.0 + - - -0.0 + - 1.0e-06 + - 0.0 + - - -1.083168 + - 0.640632 + - -0.0 + - - -0.013216 + - -1.258366 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -76.20648641338155 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.097366 + - 0.618293 + - -0.0 + - - -1.0e-06 + - -0.0 + - 0.0 + - - -1.084138 + - 0.641205 + - -0.0 + - - -0.013228 + - -1.259492 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -70.06072071298097 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0930571154 + - 0.6055909981 + - -0.0 + - - -3.1472e-06 + - 5.54901e-05 + - 0.0 + - - -1.0710726288 + - 0.6436606769 + - 0.0 + - - -0.0219817328 + - -1.2493002289 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -76.27477888271864 + value: -73.34929992299084 class: ThermoData xyz_dict: coords: @@ -39,6 +481,40 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -71.682785892001 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086644 + - 0.612249 + - 0.0 + - - -1.0e-06 + - 2.0e-06 + - 0.0 + - - -1.073546 + - 0.634938 + - 0.0 + - - -0.013098 + - -1.247182 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index c74a90847c..71dbd87bbd 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -6,13 +6,481 @@ adjacency_list: | 4 N u0 p0 c+1 {1,S} {2,S} {3,D} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.42462771197233 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.107212639 + - 0.5659242938 + - 0.0 + - - -0.1428426874 + - -0.0354833901 + - 2.3e-09 + - - -0.1434020989 + - -1.2397422511 + - 0.0 + - - -1.053236686 + - 0.728858492 + - 0.0 + - - 1.7153079783 + - -0.1919405469 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.717475361251626 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.107212639 + - 0.5659242938 + - 0.0 + - - -0.1428426874 + - -0.0354833901 + - 2.3e-09 + - - -0.1434020989 + - -1.2397422511 + - 0.0 + - - -1.053236686 + - 0.728858492 + - 0.0 + - - 1.7153079783 + - -0.1919405469 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.6340198765564 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.107212639 + - 0.5659242938 + - 0.0 + - - -0.1428426874 + - -0.0354833901 + - 2.3e-09 + - - -0.1434020989 + - -1.2397422511 + - 0.0 + - - -1.053236686 + - 0.728858492 + - 0.0 + - - 1.7153079783 + - -0.1919405469 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.6645503511663 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.107212639 + - 0.5659242938 + - 0.0 + - - -0.1428426874 + - -0.0354833901 + - 2.3e-09 + - - -0.1434020989 + - -1.2397422511 + - 0.0 + - - -1.053236686 + - 0.728858492 + - 0.0 + - - 1.7153079783 + - -0.1919405469 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.33673850882486 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.100154 + - 0.559836 + - 0.0 + - - -0.140893 + - -0.035122 + - 0.0 + - - -0.144173 + - -1.236853 + - 0.0 + - - -1.050399 + - 0.728601 + - 0.0 + - - 1.718351 + - -0.188845 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.711096259962968 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.105454 + - 0.56272 + - 0.0 + - - -0.142838 + - -0.036235 + - 0.0 + - - -0.144937 + - -1.237966 + - 0.0 + - - -1.050218 + - 0.727771 + - 0.0 + - - 1.715576 + - -0.188672 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.72085830342808 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.119256 + - 0.570625 + - 0.0 + - - -0.152715 + - -0.040062 + - 0.0 + - - -0.151924 + - -1.246972 + - 0.0 + - - -1.059991 + - 0.732045 + - 0.0 + - - 1.728413 + - -0.18802 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.87157776015542 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.126826 + - 0.570562 + - 0.0 + - - -0.152654 + - -0.030925 + - -0.0 + - - -0.148729 + - -1.267981 + - 0.0 + - - -1.079605 + - 0.745682 + - 0.0 + - - 1.737201 + - -0.18972 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.77514245885524 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.122066 + - 0.57167 + - -0.0 + - - -0.15331 + - -0.040939 + - 0.0 + - - -0.152754 + - -1.250314 + - 0.0 + - - -1.061441 + - 0.734069 + - 0.0 + - - 1.728478 + - -0.18687 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.28599305913001 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.11764 + - 0.571977 + - 0.0 + - - -0.148191 + - -0.038418 + - -0.0 + - - -0.144365 + - -1.249174 + - 0.0 + - - -1.060647 + - 0.735378 + - 0.0 + - - 1.718602 + - -0.192147 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.3805750942134 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.11764 + - 0.571977 + - 0.0 + - - -0.148191 + - -0.038418 + - -0.0 + - - -0.144365 + - -1.249174 + - 0.0 + - - -1.060647 + - 0.735378 + - 0.0 + - - 1.718602 + - -0.192147 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.94444282452598 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1062773839 + - 0.5676844364 + - 0.0 + - - -0.1431783946 + - -0.0356488091 + - 0.0 + - - -0.1409110921 + - -1.2398382799 + - 0.0 + - - -1.0544229418 + - 0.7270236348 + - 0.0 + - - 1.7147019628 + - -0.1894166667 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.78802403574225 + value: -32.30255611286308 class: ThermoData xyz_dict: coords: @@ -45,6 +513,45 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.868581699347125 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.105454 + - 0.56272 + - 0.0 + - - -0.142838 + - -0.036235 + - 0.0 + - - -0.144937 + - -1.237966 + - 0.0 + - - -1.050218 + - 0.727771 + - 0.0 + - - 1.715576 + - -0.188672 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index 0741b970d3..d23ca57894 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -4,13 +4,325 @@ adjacency_list: | 1 N u1 p1 c0 {2,D} 2 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.823424739043773 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6088353476 + - - 0.0 + - 0.0 + - -0.5327309291 + isotopes: + - 14 + - 16 + symbols: + - N + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.16072276931284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6088353476 + - - 0.0 + - 0.0 + - -0.5327309291 + isotopes: + - 14 + - 16 + symbols: + - N + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.0163125075104 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6088353476 + - - 0.0 + - 0.0 + - -0.5327309291 + isotopes: + - 14 + - 16 + symbols: + - N + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.9288954857605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6088353476 + - - 0.0 + - 0.0 + - -0.5327309291 + isotopes: + - 14 + - 16 + symbols: + - N + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.245524391687926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.609723 + - - 0.0 + - 0.0 + - -0.533619 + isotopes: + - 14 + - 16 + symbols: + - N + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.270113897231447 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.607977 + - - 0.0 + - 0.0 + - -0.531872 + isotopes: + - 14 + - 16 + symbols: + - N + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.98422150748829 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.610516 + - - 0.0 + - 0.0 + - -0.534412 + isotopes: + - 14 + - 16 + symbols: + - N + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.67321556312158 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.63877 + - - 0.0 + - 0.0 + - -0.562665 + isotopes: + - 14 + - 16 + symbols: + - N + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.91414575346546 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.612207 + - - 0.0 + - 0.0 + - -0.536102 + isotopes: + - 14 + - 16 + symbols: + - N + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.130264686262798 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.613666 + - - 0.0 + - 0.0 + - -0.537562 + isotopes: + - 14 + - 16 + symbols: + - N + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.118330821258894 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.613666 + - - 0.0 + - 0.0 + - -0.537562 + isotopes: + - 14 + - 16 + symbols: + - N + - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.756933154870783 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.612207 + - - 0.0 + - 0.0 + - -0.536102 + isotopes: + - 14 + - 16 + symbols: + - N + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.44982919625694 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6087653101 + - - 0.0 + - 0.0 + - -0.5326696463 + isotopes: + - 14 + - 16 + symbols: + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.0457674663627 + value: 21.794153769987044 class: ThermoData xyz_dict: coords: @@ -28,6 +340,30 @@ calculated_data: symbols: - N - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.891785887481397 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.607977 + - - 0.0 + - 0.0 + - -0.531872 + isotopes: + - 14 + - 16 + symbols: + - N + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index e400ec679b..bb5db5f557 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -4,13 +4,325 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u1 p0 c0 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 105.38963751588282 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6239793759 + - - 0.0 + - 0.0 + - -0.5348394651 + isotopes: + - 12 + - 14 + symbols: + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 106.91544659885881 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6239793759 + - - 0.0 + - 0.0 + - -0.5348394651 + isotopes: + - 12 + - 14 + symbols: + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 105.93829462745583 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6239793759 + - - 0.0 + - 0.0 + - -0.5348394651 + isotopes: + - 12 + - 14 + symbols: + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 105.96306562893785 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6239793759 + - - 0.0 + - 0.0 + - -0.5348394651 + isotopes: + - 12 + - 14 + symbols: + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 107.97695152469122 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.627711 + - - 0.0 + - 0.0 + - -0.538571 + isotopes: + - 12 + - 14 + symbols: + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 108.21963961516535 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.623793 + - - 0.0 + - 0.0 + - -0.534653 + isotopes: + - 12 + - 14 + symbols: + - C + - N + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 111.59522220701085 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.625682 + - - 0.0 + - 0.0 + - -0.536542 + isotopes: + - 12 + - 14 + symbols: + - C + - N + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 105.51377627685179 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.634488 + - - 0.0 + - 0.0 + - -0.545348 + isotopes: + - 12 + - 14 + symbols: + - C + - N + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 102.56018193730914 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.627405 + - - 0.0 + - 0.0 + - -0.538265 + isotopes: + - 12 + - 14 + symbols: + - C + - N + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 105.20488307504058 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.629296 + - - 0.0 + - 0.0 + - -0.540156 + isotopes: + - 12 + - 14 + symbols: + - C + - N + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 104.61325066060947 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.629296 + - - 0.0 + - 0.0 + - -0.540156 + isotopes: + - 12 + - 14 + symbols: + - C + - N + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 102.54917773177955 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.627405 + - - 0.0 + - 0.0 + - -0.538265 + isotopes: + - 12 + - 14 + symbols: + - C + - N + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 114.11311062653391 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6240318904 + - - 0.0 + - 0.0 + - -0.5348844775 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 110.60969153697152 + value: 112.89568618942111 class: ThermoData xyz_dict: coords: @@ -28,6 +340,30 @@ calculated_data: symbols: - C - N + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 114.27624344866433 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.623793 + - - 0.0 + - 0.0 + - -0.534653 + isotopes: + - 12 + - 14 + symbols: + - C + - N charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index 49d9f3a254..c461f62129 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -4,13 +4,361 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.269640596359295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4576080186 + - - -1.0613247735 + - -0.0 + - -0.2002035081 + - - 1.0613247735 + - 0.0 + - -0.2002035081 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.75212928912606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4576080186 + - - -1.0613247735 + - -0.0 + - -0.2002035081 + - - 1.0613247735 + - 0.0 + - -0.2002035081 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.87039425516668 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4576080186 + - - -1.0613247735 + - -0.0 + - -0.2002035081 + - - 1.0613247735 + - 0.0 + - -0.2002035081 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.873078223202455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4576080186 + - - -1.0613247735 + - -0.0 + - -0.2002035081 + - - 1.0613247735 + - 0.0 + - -0.2002035081 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.948441327250855 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.457531 + - - -1.0611 + - 0.0 + - -0.200165 + - - 1.0611 + - 0.0 + - -0.200165 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.1725654347263 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.45802 + - - -1.060747 + - 0.0 + - -0.200409 + - - 1.060747 + - 0.0 + - -0.200409 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.43539891301338 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.461146 + - - -1.068685 + - 0.0 + - -0.201972 + - - 1.068685 + - 0.0 + - -0.201972 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.64858528820978 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.471037 + - - -1.093304 + - 0.0 + - -0.206918 + - - 1.093304 + - 0.0 + - -0.206918 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.07867502628678 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.466064 + - - -1.072862 + - 0.0 + - -0.204431 + - - 1.072862 + - -0.0 + - -0.204431 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.99685426726783 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.465487 + - - -1.071078 + - -0.0 + - -0.204143 + - - 1.071078 + - -0.0 + - -0.204143 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.483415947597976 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.465487 + - - -1.071078 + - 0.0 + - -0.204143 + - - 1.071078 + - 0.0 + - -0.204143 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.47596315423627 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4603844087 + - - -1.0613162579 + - -0.0 + - -0.2014181788 + - - 1.0613162579 + - 0.0 + - -0.2014181788 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.43958487573784 + value: -43.10431856806486 class: ThermoData xyz_dict: coords: @@ -33,6 +381,35 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.4025641951434 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.45802 + - - -1.060747 + - 0.0 + - -0.200409 + - - 1.060747 + - 0.0 + - -0.200409 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index 1689c16301..ca6ed27db5 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -15,13 +15,1105 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.724439647865319 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2764982757 + - -1.075791438 + - -9.8422e-05 + - - 1.714140828 + - 1.956e-07 + - 3.19e-08 + - - 2.2765034941 + - 1.0757894262 + - 9.82568e-05 + - - 0.2372647081 + - 1.639e-07 + - 1.661e-07 + - - -0.4254927241 + - -1.2135004228 + - 3.62723e-05 + - - -1.8110158333 + - -1.2050692206 + - 4.01447e-05 + - - -2.5006827991 + - 9.928e-07 + - -5.84e-08 + - - -1.8110156675 + - 1.2050703363 + - -4.01617e-05 + - - -0.4254922512 + - 1.2135010756 + - -3.60738e-05 + - - 0.141833995 + - -2.1319050234 + - 6.27994e-05 + - - -2.3525440023 + - -2.1412599478 + - 7.39624e-05 + - - -3.5829800057 + - 1.541e-07 + - -2.775e-07 + - - -2.3525439976 + - 2.141260652 + - -7.43196e-05 + - - 0.1418414585 + - 2.1319013381 + - -6.28015e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.83416877160872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2764982757 + - -1.075791438 + - -9.8422e-05 + - - 1.714140828 + - 1.956e-07 + - 3.19e-08 + - - 2.2765034941 + - 1.0757894262 + - 9.82568e-05 + - - 0.2372647081 + - 1.639e-07 + - 1.661e-07 + - - -0.4254927241 + - -1.2135004228 + - 3.62723e-05 + - - -1.8110158333 + - -1.2050692206 + - 4.01447e-05 + - - -2.5006827991 + - 9.928e-07 + - -5.84e-08 + - - -1.8110156675 + - 1.2050703363 + - -4.01617e-05 + - - -0.4254922512 + - 1.2135010756 + - -3.60738e-05 + - - 0.141833995 + - -2.1319050234 + - 6.27994e-05 + - - -2.3525440023 + - -2.1412599478 + - 7.39624e-05 + - - -3.5829800057 + - 1.541e-07 + - -2.775e-07 + - - -2.3525439976 + - 2.141260652 + - -7.43196e-05 + - - 0.1418414585 + - 2.1319013381 + - -6.28015e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.783205977884233 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2764982757 + - -1.075791438 + - -9.8422e-05 + - - 1.714140828 + - 1.956e-07 + - 3.19e-08 + - - 2.2765034941 + - 1.0757894262 + - 9.82568e-05 + - - 0.2372647081 + - 1.639e-07 + - 1.661e-07 + - - -0.4254927241 + - -1.2135004228 + - 3.62723e-05 + - - -1.8110158333 + - -1.2050692206 + - 4.01447e-05 + - - -2.5006827991 + - 9.928e-07 + - -5.84e-08 + - - -1.8110156675 + - 1.2050703363 + - -4.01617e-05 + - - -0.4254922512 + - 1.2135010756 + - -3.60738e-05 + - - 0.141833995 + - -2.1319050234 + - 6.27994e-05 + - - -2.3525440023 + - -2.1412599478 + - 7.39624e-05 + - - -3.5829800057 + - 1.541e-07 + - -2.775e-07 + - - -2.3525439976 + - 2.141260652 + - -7.43196e-05 + - - 0.1418414585 + - 2.1319013381 + - -6.28015e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.805933099242854 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2764982757 + - -1.075791438 + - -9.8422e-05 + - - 1.714140828 + - 1.956e-07 + - 3.19e-08 + - - 2.2765034941 + - 1.0757894262 + - 9.82568e-05 + - - 0.2372647081 + - 1.639e-07 + - 1.661e-07 + - - -0.4254927241 + - -1.2135004228 + - 3.62723e-05 + - - -1.8110158333 + - -1.2050692206 + - 4.01447e-05 + - - -2.5006827991 + - 9.928e-07 + - -5.84e-08 + - - -1.8110156675 + - 1.2050703363 + - -4.01617e-05 + - - -0.4254922512 + - 1.2135010756 + - -3.60738e-05 + - - 0.141833995 + - -2.1319050234 + - 6.27994e-05 + - - -2.3525440023 + - -2.1412599478 + - 7.39624e-05 + - - -3.5829800057 + - 1.541e-07 + - -2.775e-07 + - - -2.3525439976 + - 2.141260652 + - -7.43196e-05 + - - 0.1418414585 + - 2.1319013381 + - -6.28015e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.849668418801095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.281915 + - -1.074264 + - 2.8e-05 + - - 1.722661 + - -1.0e-06 + - 0.0 + - - 2.281916 + - 1.074261 + - -2.8e-05 + - - 0.246797 + - 0.0 + - 0.0 + - - -0.423136 + - -1.219015 + - 2.5e-05 + - - -1.815294 + - -1.210805 + - 2.5e-05 + - - -2.5092 + - 1.0e-06 + - 0.0 + - - -1.815293 + - 1.210806 + - -2.5e-05 + - - -0.423135 + - 1.219015 + - -2.5e-05 + - - 0.151193 + - -2.144852 + - 4.5e-05 + - - -2.361085 + - -2.156046 + - 4.5e-05 + - - -3.601136 + - 1.0e-06 + - 0.0 + - - -2.361083 + - 2.156047 + - -4.5e-05 + - - 0.151195 + - 2.144851 + - -4.5e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.994976512355436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.276323 + - -1.073721 + - 1.5e-05 + - - 1.714566 + - -1.0e-06 + - 0.0 + - - 2.276324 + - 1.073718 + - -1.5e-05 + - - 0.240765 + - 0.0 + - 0.0 + - - -0.425894 + - -1.211854 + - 2.6e-05 + - - -1.810382 + - -1.203781 + - 2.6e-05 + - - -2.500591 + - 1.0e-06 + - 0.0 + - - -1.810381 + - 1.203782 + - -2.6e-05 + - - -0.425893 + - 1.211854 + - -2.6e-05 + - - 0.138148 + - -2.132864 + - 4.6e-05 + - - -2.350887 + - -2.140982 + - 4.7e-05 + - - -3.583048 + - 1.0e-06 + - 0.0 + - - -2.350884 + - 2.140983 + - -4.7e-05 + - - 0.13815 + - 2.132864 + - -4.6e-05 + isotopes: + - 16 + - 14 + - 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16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.803752101790037 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.286664 + - -1.085 + - 2.2e-05 + - - 1.719526 + - -1.0e-06 + - 0.0 + - - 2.286665 + - 1.084997 + - -2.1e-05 + - - 0.245056 + - -1.0e-06 + - -0.0 + - - -0.425421 + - -1.217901 + - 2.6e-05 + - - -1.815912 + - -1.209846 + - 2.6e-05 + - - -2.509307 + - 1.0e-06 + - -0.0 + - - -1.815911 + - 1.209847 + - -2.6e-05 + - - -0.42542 + - 1.217901 + - -2.6e-05 + - - 0.144943 + - -2.136624 + - 4.5e-05 + - - -2.357716 + - -2.149001 + - 4.6e-05 + - - -3.594084 + - 1.0e-06 + - -0.0 + - - -2.357714 + - 2.149002 + - -4.6e-05 + - - 0.144945 + - 2.136623 + - -4.5e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.014784211399333 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.286664 + - -1.085 + - 2.2e-05 + - - 1.719526 + - -1.0e-06 + - 0.0 + - - 2.286665 + - 1.084997 + - -2.1e-05 + - - 0.245056 + - -1.0e-06 + - -0.0 + - - -0.425421 + - -1.217901 + - 2.6e-05 + - - -1.815912 + - -1.209846 + - 2.6e-05 + - - -2.509307 + - 1.0e-06 + - -0.0 + - - -1.815911 + - 1.209847 + - -2.6e-05 + - - -0.42542 + - 1.217901 + - -2.6e-05 + - - 0.144943 + - -2.136624 + - 4.5e-05 + - - -2.357716 + - -2.149001 + - 4.6e-05 + - - -3.594084 + - 1.0e-06 + - -0.0 + - - -2.357714 + - 2.149002 + - -4.6e-05 + - - 0.144945 + - 2.136623 + - -4.5e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.4945668386794385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.292058 + - -1.084391 + - 1.5e-05 + - - 1.725738 + - -1.0e-06 + - -1.0e-06 + - - 2.292059 + - 1.084388 + - -1.4e-05 + - - 0.244397 + - -1.0e-06 + - -0.0 + - - -0.426518 + - -1.217996 + - 2.6e-05 + - - -1.817435 + - -1.2099 + - 2.7e-05 + - - -2.511312 + - 1.0e-06 + - -0.0 + - - -1.817434 + - 1.209901 + - -2.7e-05 + - - -0.426517 + - 1.217995 + - -2.6e-05 + - - 0.142013 + - -2.137262 + - 4.6e-05 + - - -2.358776 + - -2.148337 + - 4.7e-05 + - - -3.595197 + - 1.0e-06 + - -0.0 + - - -2.358774 + - 2.148338 + - -4.7e-05 + - - 0.142015 + - 2.137261 + - -4.6e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.798316539377296 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2762101179 + - -1.0756692133 + - -8.85932e-05 + - - 1.7143883595 + - 2.199e-07 + - 5.86e-08 + - - 2.276215859 + - 1.0756670047 + - 8.84158e-05 + - - 0.2373163678 + - 3.594e-07 + - 2.381e-07 + - - -0.4254537181 + - -1.2133792806 + - 3.28508e-05 + - - -1.8109110514 + - -1.2049534835 + - 3.60091e-05 + - - -2.5006207423 + - 9.207e-07 + - -7.7e-09 + - - -1.8109111158 + - 1.2049545001 + - -3.6062e-05 + - - -0.4254533765 + - 1.2133801534 + - -3.26865e-05 + - - 0.14193074 + - -2.1317577936 + - 5.63582e-05 + - - -2.3524269947 + - -2.1411890859 + - 6.60465e-05 + - - -3.5829386612 + - -3.53e-08 + - -1.441e-07 + - - -2.3524274377 + - 2.141189557 + - -6.66574e-05 + - - 0.1419378386 + - 2.1317544706 + - -5.66451e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.706098275713225 + value: 17.599648086061325 class: ThermoData xyz_dict: coords: @@ -99,6 +1191,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.90596685679393 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.276323 + - -1.073721 + - 1.5e-05 + - - 1.714566 + - -1.0e-06 + - 0.0 + - - 2.276324 + - 1.073718 + - -1.5e-05 + - - 0.240765 + - 0.0 + - 0.0 + - - -0.425894 + - -1.211854 + - 2.6e-05 + - - -1.810382 + - -1.203781 + - 2.6e-05 + - - -2.500591 + - 1.0e-06 + - 0.0 + - - -1.810381 + - 1.203782 + - -2.6e-05 + - - -0.425893 + - 1.211854 + - -2.6e-05 + - - 0.138148 + - -2.132864 + - 4.6e-05 + - - -2.350887 + - -2.140982 + - 4.7e-05 + - - -3.583048 + - 1.0e-06 + - 0.0 + - - -2.350884 + - 2.140983 + - -4.7e-05 + - - 0.13815 + - 2.132864 + - -4.6e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index d94c887081..c0b80ea9e9 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -5,13 +5,361 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.911830448533452 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3206131058 + - - -1.0919743092 + - -0.0 + - -0.1402682338 + - - 1.0919743092 + - 0.0 + - -0.1402682338 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.599018633572411 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3206131058 + - - -1.0919743092 + - -0.0 + - -0.1402682338 + - - 1.0919743092 + - 0.0 + - -0.1402682338 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.192827400646564 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3206131058 + - - -1.0919743092 + - -0.0 + - -0.1402682338 + - - 1.0919743092 + - 0.0 + - -0.1402682338 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.954987617348666 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3206131058 + - - -1.0919743092 + - -0.0 + - -0.1402682338 + - - 1.0919743092 + - 0.0 + - -0.1402682338 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.038354318779193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.317555 + - - -1.092537 + - 0.0 + - -0.138739 + - - 1.092537 + - 0.0 + - -0.138739 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.86917622186228 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.318427 + - - -1.091189 + - 0.0 + - -0.139175 + - - 1.091189 + - 0.0 + - -0.139175 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.658247923690256 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.320865 + - - -1.097641 + - 0.0 + - -0.140394 + - - 1.097641 + - 0.0 + - -0.140394 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.4860894446640986 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.312346 + - - -1.117597 + - 0.0 + - -0.136135 + - - 1.117597 + - 0.0 + - -0.136135 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.338405154458415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.323082 + - - -1.100414 + - 0.0 + - -0.141503 + - - 1.100414 + - -0.0 + - -0.141503 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.917319339334002 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.322777 + - - -1.101927 + - 0.0 + - -0.14135 + - - 1.101927 + - 0.0 + - -0.14135 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.22618955339831 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.322777 + - - -1.101927 + - 0.0 + - -0.14135 + - - 1.101927 + - 0.0 + - -0.14135 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.462270826240234 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3210894728 + - - -1.0919613514 + - -0.0 + - -0.1404766443 + - - 1.0919613514 + - 0.0 + - -0.1404766443 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.476242521756506 + value: 8.812604812068464 class: ThermoData xyz_dict: coords: @@ -34,6 +382,35 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.967415884842725 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.318427 + - - -1.091189 + - 0.0 + - -0.139175 + - - 1.091189 + - 0.0 + - -0.139175 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index 582b184c7c..fead2222e8 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -8,13 +8,601 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.99124279516223 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.317777914 + - 0.0003044586 + - -0.0034605072 + - - 0.1722086368 + - 6.233e-07 + - -0.0089350052 + - - 0.7273020422 + - 1.0779285406 + - 0.0023153957 + - - 0.7266853402 + - -1.0782487517 + - 0.0023148665 + - - -1.6542726228 + - -0.9025252683 + - -0.4994101619 + - - -1.6224110331 + - -0.0025367472 + - 1.040362711 + - - -1.6540083768 + - 0.9057925898 + - -0.494686567 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.541312930761888 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.317777914 + - 0.0003044586 + - -0.0034605072 + - - 0.1722086368 + - 6.233e-07 + - -0.0089350052 + - - 0.7273020422 + - 1.0779285406 + - 0.0023153957 + - - 0.7266853402 + - -1.0782487517 + - 0.0023148665 + - - -1.6542726228 + - -0.9025252683 + - -0.4994101619 + - - -1.6224110331 + - -0.0025367472 + - 1.040362711 + - - -1.6540083768 + - 0.9057925898 + - -0.494686567 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.114573109148951 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.317777914 + - 0.0003044586 + - -0.0034605072 + - - 0.1722086368 + - 6.233e-07 + - -0.0089350052 + - - 0.7273020422 + - 1.0779285406 + - 0.0023153957 + - - 0.7266853402 + - -1.0782487517 + - 0.0023148665 + - - -1.6542726228 + - -0.9025252683 + - -0.4994101619 + - - -1.6224110331 + - -0.0025367472 + - 1.040362711 + - - -1.6540083768 + - 0.9057925898 + - -0.494686567 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.236992877868959 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.317777914 + - 0.0003044586 + - -0.0034605072 + - - 0.1722086368 + - 6.233e-07 + - -0.0089350052 + - - 0.7273020422 + - 1.0779285406 + - 0.0023153957 + - - 0.7266853402 + - -1.0782487517 + - 0.0023148665 + - - -1.6542726228 + - -0.9025252683 + - -0.4994101619 + - - -1.6224110331 + - -0.0025367472 + - 1.040362711 + - - -1.6540083768 + - 0.9057925898 + - -0.494686567 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.704381821764583 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.312483 + - 0.000259 + - -0.003412 + - - 0.176691 + - -3.1e-05 + - -0.011687 + - - 0.727183 + - 1.076715 + - 0.005208 + - - 0.72671 + - -1.077059 + - 0.002559 + - - -1.658493 + - -0.909274 + - -0.503082 + - - -1.623729 + - -0.001582 + - 1.048767 + - - -1.658152 + - 0.911685 + - -0.499852 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.87680520174218 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.315077 + - 0.000291 + - -0.00388 + - - 0.173329 + - -1.1e-05 + - -0.009339 + - - 0.72624 + - 1.076154 + - 0.003536 + - - 0.725667 + - -1.076484 + - 0.002666 + - - -1.655811 + - -0.902394 + - -0.499661 + - - -1.621091 + - -0.002213 + - 1.04062 + - - -1.655531 + - 0.905372 + - -0.49544 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.089136948979405 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.320261 + - 0.000307 + - -0.003725 + - - 0.177321 + - -3.0e-06 + - -0.009387 + - - 0.732705 + - 1.083425 + - 0.002869 + - - 0.732087 + - -1.083751 + - 0.002796 + - - -1.659339 + - -0.902541 + - -0.499861 + - - -1.625706 + - -0.00251 + - 1.040987 + - - -1.659079 + - 0.905787 + - -0.495178 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.060338621340723 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.325264 + - 0.000905 + - 0.002301 + - - 0.16735 + - -0.000998 + - -0.015201 + - - 0.729589 + - 1.104375 + - -0.004658 + - - 0.726871 + - -1.107608 + - 0.005539 + - - -1.648584 + - -0.897236 + - -0.490449 + - - -1.625844 + - 0.005733 + - 1.039154 + - - -1.646392 + - 0.895544 + - -0.498186 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.89232033206574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.322417 + - 0.000245 + - -0.002645 + - - 0.180846 + - -4.1e-05 + - -0.011402 + - - 0.734771 + - 1.086718 + - 0.00486 + - - 0.734345 + - -1.087063 + - 0.001357 + - - -1.660684 + - -0.904123 + - -0.499837 + - - -1.628816 + - -0.001283 + - 1.043244 + - - -1.660319 + - 0.906262 + - -0.497075 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.678453644224202 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.319814 + - 0.00865 + - 0.008085 + - - 0.179734 + - 0.007539 + - -0.003402 + - - 0.742018 + - 1.041412 + - -0.325285 + - - 0.724071 + - -1.037796 + - 0.313249 + - - -1.648831 + - -0.768157 + - -0.682309 + - - -1.635415 + - -0.245861 + - 1.019985 + - - -1.664037 + - 0.994929 + - -0.291822 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.9236112311655 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.319814 + - 0.00865 + - 0.008085 + - - 0.179734 + - 0.007539 + - -0.003402 + - - 0.742018 + - 1.041412 + - -0.325285 + - - 0.724071 + - -1.037796 + - 0.313249 + - - -1.648831 + - -0.768157 + - -0.682309 + - - -1.635415 + - -0.245861 + - 1.019985 + - - -1.664037 + - 0.994929 + - -0.291822 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.98347245710972 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3172514536 + - 0.000311293 + - -0.0032549333 + - - 0.1727558835 + - 8.517e-07 + - -0.0095328181 + - - 0.7268509727 + - 1.0779772934 + - 0.0024826045 + - - 0.7262202955 + - -1.0783045358 + - 0.002481199 + - - -1.6544594866 + - -0.9021225936 + - -0.4994328711 + - - -1.6216958167 + - -0.0025783937 + - 1.0406180435 + - - -1.6541973047 + - 0.9054452069 + - -0.4946362739 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.23321082554334 + value: -17.093408369669426 class: ThermoData xyz_dict: coords: @@ -57,6 +645,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.114843474524708 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.315077 + - 0.000291 + - -0.00388 + - - 0.173329 + - -1.1e-05 + - -0.009339 + - - 0.72624 + - 1.076154 + - 0.003536 + - - 0.725667 + - -1.076484 + - 0.002666 + - - -1.655811 + - -0.902394 + - -0.499661 + - - -1.621091 + - -0.002213 + - 1.04062 + - - -1.655531 + - 0.905372 + - -0.49544 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index da26c94f4c..567efbf81f 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -4,13 +4,361 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p0 c+1 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 228.89832595387554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 6.3e-09 + - -1.1113887148 + - - 0.0 + - -1.44e-08 + - 2.2e-09 + - - 0.0 + - 6.3e-09 + - 1.1113887129 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 230.62950756950335 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 6.3e-09 + - -1.1113887148 + - - 0.0 + - -1.44e-08 + - 2.2e-09 + - - 0.0 + - 6.3e-09 + - 1.1113887129 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 232.5785805565155 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 6.3e-09 + - -1.1113887148 + - - 0.0 + - -1.44e-08 + - 2.2e-09 + - - 0.0 + - 6.3e-09 + - 1.1113887129 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 231.6818505170402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 6.3e-09 + - -1.1113887148 + - - 0.0 + - -1.44e-08 + - 2.2e-09 + - - 0.0 + - 6.3e-09 + - 1.1113887129 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 228.04156634328513 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.113174 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.113174 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 228.27091760367887 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.109092 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.109092 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 231.3907909827036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.11537 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.11537 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 231.30528295693068 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.111416 + - - -0.0 + - 0.0 + - -0.0 + - - 0.0 + - 0.0 + - 1.111416 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 227.1017842966036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.117558 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.117558 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 227.967131827324 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.120931 + - - -0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.120931 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 228.91543424876505 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.120931 + - - -0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.120931 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 230.2739536777884 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2e-09 + - -7.1e-09 + - -1.1113201892 + - - 5.1e-09 + - 1.63e-08 + - 2.2e-09 + - - -2.2e-09 + - -7.1e-09 + - 1.1113201873 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 228.9232557730971 + value: 231.2634117519071 class: ThermoData xyz_dict: coords: @@ -33,6 +381,35 @@ calculated_data: - O - N - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 228.5421637206722 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.109092 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.109092 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index aafa0e976c..c9ce58d7e7 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -6,13 +6,421 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.436214203295645 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6562271065 + - -1.0171246451 + - 0.0 + - - -0.065232113 + - -0.0001122266 + - 0.0 + - - 0.6560025679 + - 1.0173052856 + - -0.0 + - - -1.2551515756 + - -8.24422e-05 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.72748424380528 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6562271065 + - -1.0171246451 + - 0.0 + - - -0.065232113 + - -0.0001122266 + - 0.0 + - - 0.6560025679 + - 1.0173052856 + - -0.0 + - - -1.2551515756 + - -8.24422e-05 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.866311198323896 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6562271065 + - -1.0171246451 + - 0.0 + - - -0.065232113 + - -0.0001122266 + - 0.0 + - - 0.6560025679 + - 1.0173052856 + - -0.0 + - - -1.2551515756 + - -8.24422e-05 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.844239547220976 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6562271065 + - -1.0171246451 + - 0.0 + - - -0.065232113 + - -0.0001122266 + - 0.0 + - - 0.6560025679 + - 1.0173052856 + - -0.0 + - - -1.2551515756 + - -8.24422e-05 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.508931590138452 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.639366 + - -1.029875 + - 0.0 + - - -0.045509 + - -9.0e-06 + - 0.0 + - - 0.639157 + - 1.029999 + - 0.0 + - - -1.241168 + - -0.000128 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.470453958601418 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.64586 + - -1.024892 + - 0.0 + - - -0.053628 + - -9.0e-06 + - 0.0 + - - 0.645652 + - 1.025016 + - 0.0 + - - -1.246038 + - -0.000129 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.772641868319727 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.613257 + - -1.065592 + - 0.0 + - - -0.001996 + - 4.7e-05 + - 0.0 + - - 0.613091 + - 1.065704 + - 0.0 + - - -1.232506 + - -0.000174 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.88136401517893 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.712987 + - -1.046961 + - 0.0 + - - -0.100868 + - -1.4e-05 + - -0.0 + - - 0.712772 + - 1.047101 + - 0.0 + - - -1.333045 + - -0.00014 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.93143727526349 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.614659 + - -1.067913 + - 0.0 + - - -0.002042 + - 9.0e-06 + - -0.0 + - - 0.614455 + - 1.068031 + - -0.0 + - - -1.235226 + - -0.00014 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.245715356223386 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.614589 + - -1.067811 + - 0.0 + - - -0.002042 + - 2.1e-05 + - -0.0 + - - 0.6144 + - 1.067928 + - 0.0 + - - -1.235101 + - -0.000152 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.35794446338129 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.614589 + - -1.067811 + - -0.0 + - - -0.002042 + - 2.1e-05 + - 0.0 + - - 0.6144 + - 1.067928 + - -0.0 + - - -1.235101 + - -0.000152 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.690076758842288 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6553682036 + - -1.0173751091 + - -0.0 + - - -0.0656518721 + - 0.0003602374 + - 0.0 + - - -1.2552620436 + - 0.0009292992 + - 0.0 + - - 0.657339228 + - 1.0161306022 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.426727839460668 + value: 20.34944145683372 class: ThermoData xyz_dict: coords: @@ -40,6 +448,40 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.301178714477032 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.64586 + - -1.024892 + - 0.0 + - - -0.053628 + - -9.0e-06 + - 0.0 + - - 0.645652 + - 1.025016 + - 0.0 + - - -1.246038 + - -0.000129 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index 714ace6087..b1f1cd6dc3 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -4,13 +4,390 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.152053098598389 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0511932749 + - -0.0615396122 + - -0.0 + - - -0.8002697321 + - 0.5268089954 + - 0.0 + - - -1.5335496935 + - -0.330186195 + - -0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.907834433364846 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0511932749 + - -0.0615396122 + - -0.0 + - - -0.8002697321 + - 0.5268089954 + - 0.0 + - - -1.5335496935 + - -0.330186195 + - -0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.015228180385929 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0511932749 + - -0.0615396122 + - -0.0 + - - -0.8002697321 + - 0.5268089954 + - 0.0 + - - -1.5335496935 + - -0.330186195 + - -0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.5477326612238 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0511932749 + - -0.0615396122 + - -0.0 + - - -0.8002697321 + - 0.5268089954 + - 0.0 + - - -1.5335496935 + - -0.330186195 + - -0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.441913149017726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.059675 + - -0.05934 + - 0.0 + - - -0.798921 + - 0.523741 + - 0.0 + - - -1.54338 + - -0.329317 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.598551899006331 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.053019 + - -0.059186 + - 0.0 + - - -0.797934 + - 0.52191 + - 0.0 + - - -1.537709 + - -0.327641 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.495502822674817 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.087759 + - -0.060954 + - 0.0 + - - -0.813734 + - 0.522694 + - 0.0 + - - -1.556652 + - -0.326657 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.557823911666235 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.029937 + - -0.05988 + - 0.0 + - - -0.782729 + - 0.533688 + - 0.0 + - - -1.529834 + - -0.338724 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.609458294178467 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.121637 + - -0.065095 + - 0.0 + - - -0.833725 + - 0.526024 + - -0.0 + - - -1.570538 + - -0.325845 + - -0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.01513055090839 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.087757 + - -0.061579 + - 0.0 + - - -0.812541 + - 0.526008 + - 0.0 + - - -1.557843 + - -0.329345 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.914409009479503 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.087757 + - -0.061579 + - 0.0 + - - -0.812541 + - 0.526008 + - 0.0 + - - -1.557843 + - -0.329345 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.22992851786709 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.121647 + - -0.064877 + - 0.0 + - - -0.833793 + - 0.525968 + - 0.0 + - - -1.570481 + - -0.326007 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.0241679430802 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0497311816 + - -0.0617403213 + - 0.0 + - - -0.797808758 + - 0.5269499711 + - -0.0 + - - -1.5325960977 + - -0.3298830419 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.21193609501284 + value: 14.213225358662847 class: ThermoData xyz_dict: coords: @@ -33,6 +410,35 @@ calculated_data: - Cl - N - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.38911662781401 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.053019 + - -0.059186 + - 0.0 + - - -0.797934 + - 0.52191 + - 0.0 + - - -1.537709 + - -0.327641 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index b337bdd5b6..41c892e76d 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -4,13 +4,361 @@ adjacency_list: | 2 N u0 p1 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.869422419990684 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5576985092 + - 0.1576390138 + - -0.0 + - - -0.619966207 + - -0.0410015939 + - -0.0 + - - 1.0558400917 + - -0.7754603451 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.201377872043373 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5576985092 + - 0.1576390138 + - -0.0 + - - -0.619966207 + - -0.0410015939 + - -0.0 + - - 1.0558400917 + - -0.7754603451 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.342048287007543 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5576985092 + - 0.1576390138 + - -0.0 + - - -0.619966207 + - -0.0410015939 + - -0.0 + - - 1.0558400917 + - -0.7754603451 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.360742480987863 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5576985092 + - 0.1576390138 + - -0.0 + - - -0.619966207 + - -0.0410015939 + - -0.0 + - - 1.0558400917 + - -0.7754603451 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.355027974584615 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.553253 + - 0.159186 + - 0.0 + - - -0.620957 + - -0.038552 + - 0.0 + - - 1.061277 + - -0.779457 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.306106026327388 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.555146 + - 0.156836 + - 0.0 + - - -0.619246 + - -0.039658 + - 0.0 + - - 1.057672 + - -0.776002 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.11003864424892 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.556082 + - 0.158286 + - 0.0 + - - -0.624396 + - -0.038361 + - 0.0 + - - 1.061886 + - -0.778747 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.503016042549216 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.569095 + - 0.146013 + - 0.0 + - - -0.63346 + - -0.037985 + - 0.0 + - - 1.057936 + - -0.766852 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.81582240794574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.557789 + - 0.159923 + - -0.0 + - - -0.625595 + - -0.039264 + - 0.0 + - - 1.061379 + - -0.779482 + - -0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.88620571120573 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.557071 + - 0.160658 + - 0.0 + - - -0.627213 + - -0.038373 + - 0.0 + - - 1.063715 + - -0.781107 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.960507664431997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.557071 + - 0.160658 + - 0.0 + - - -0.627213 + - -0.038373 + - 0.0 + - - 1.063715 + - -0.781107 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.71799566202948 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5574531701 + - 0.1579173856 + - -0.0 + - - -0.619843999 + - -0.0411400602 + - -0.0 + - - 1.0565798013 + - -0.7763012177 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.690277179759992 + value: 25.994716746572845 class: ThermoData xyz_dict: coords: @@ -33,6 +381,35 @@ calculated_data: - N - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.502312419363008 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.555146 + - 0.156836 + - 0.0 + - - -0.619246 + - -0.039658 + - 0.0 + - - 1.057672 + - -0.776002 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index 0611a6fa1f..8d4edcf600 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -5,13 +5,285 @@ adjacency_list: | 3 N u0 p1 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.935380172565576 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1621894841 + - -0.5191791209 + - -0.0 + - - -1.0470027353 + - 0.254871325 + - 0.0 + - - 1.0750223891 + - 0.0700300092 + - -0.0 + - - 0.911169158 + - 1.0350431734 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.33005446848302 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1621894841 + - -0.5191791209 + - -0.0 + - - -1.0470027353 + - 0.254871325 + - 0.0 + - - 1.0750223891 + - 0.0700300092 + - -0.0 + - - 0.911169158 + - 1.0350431734 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.711284377466768 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1621894841 + - -0.5191791209 + - -0.0 + - - -1.0470027353 + - 0.254871325 + - 0.0 + - - 1.0750223891 + - 0.0700300092 + - -0.0 + - - 0.911169158 + - 1.0350431734 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.59882144815391 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1621894841 + - -0.5191791209 + - -0.0 + - - -1.0470027353 + - 0.254871325 + - 0.0 + - - 1.0750223891 + - 0.0700300092 + - -0.0 + - - 0.911169158 + - 1.0350431734 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.862177647568934 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.164033 + - -0.522424 + - 0.0 + - - -1.056482 + - 0.256093 + - -0.0 + - - 1.084376 + - 0.070909 + - -0.0 + - - 0.913139 + - 1.036187 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.749309103859737 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.164033 + - -0.522424 + - -0.0 + - - -1.056482 + - 0.256093 + - 0.0 + - - 1.084376 + - 0.070909 + - 0.0 + - - 0.913139 + - 1.036187 + - -0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.320122271366483 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.169125 + - -0.522606 + - 0.0 + - - -1.060893 + - 0.250834 + - -0.0 + - - 1.084833 + - 0.073334 + - -0.0 + - - 0.922185 + - 1.039204 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.76984781809588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1612285098 + - -0.5195226214 + - 0.0 + - - -1.0465012539 + - 0.2546118102 + - -0.0 + - - 1.0742211313 + - 0.0706092046 + - 0.0 + - - 0.9068405493 + - 1.0348902315 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.210972520506537 + value: -18.316005186502498 class: ThermoData xyz_dict: coords: @@ -39,6 +311,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.204786950630368 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.160058 + - -0.51611 + - 0.0 + - - -1.048346 + - 0.252337 + - 0.0 + - - 1.070832 + - 0.07071 + - 0.0 + - - 0.914573 + - 1.033828 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index 3c40ba59b9..0de8b9f0ae 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -4,13 +4,303 @@ adjacency_list: | 2 N u0 p0 c+1 {1,D} {3,D} 3 N u0 p2 c-1 {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.893096214602718 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -3.74502e-05 + - 1.1902010872 + - - -0.0 + - 7.27488e-05 + - 0.0753845873 + - - 0.0 + - -3.08862e-05 + - -1.1073874651 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.17261092431384 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -3.74502e-05 + - 1.1902010872 + - - -0.0 + - 7.27488e-05 + - 0.0753845873 + - - 0.0 + - -3.08862e-05 + - -1.1073874651 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.524696483634678 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -3.74502e-05 + - 1.1902010872 + - - -0.0 + - 7.27488e-05 + - 0.0753845873 + - - 0.0 + - -3.08862e-05 + - -1.1073874651 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.37417452176584 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -3.74502e-05 + - 1.1902010872 + - - -0.0 + - 7.27488e-05 + - 0.0753845873 + - - 0.0 + - -3.08862e-05 + - -1.1073874651 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.89850111039276 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.000288 + - 1.193969 + - - 0.0 + - -1.0e-06 + - 0.069793 + - - 0.0 + - -0.000281 + - -1.105563 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.055368684036363 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.188265 + - - 0.0 + - 0.0 + - 0.073053 + - - 0.0 + - 0.0 + - -1.103119 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.36405341326013 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.194251 + - - 0.0 + - 0.0 + - 0.073286 + - - 0.0 + - 0.0 + - -1.10934 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.73353829593257 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 1.198177 + - - 0.0 + - -0.0 + - 0.071966 + - - 0.0 + - -0.0 + - -1.111945 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.596644750588826 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -5.3e-05 + - 1.199819 + - - -0.0 + - 1.0e-06 + - 0.072075 + - - -0.0 + - 5.6e-05 + - -1.113696 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.076498789948975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -3.74176e-05 + - 1.1901478821 + - - 0.0 + - 7.27138e-05 + - 0.0750560229 + - - -0.0 + - -3.08842e-05 + - -1.1070534169 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.484980807966846 + value: 20.39943767553744 class: ThermoData xyz_dict: coords: @@ -33,6 +323,35 @@ calculated_data: - N - N - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.107713260587165 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.188265 + - - 0.0 + - 0.0 + - 0.073053 + - - 0.0 + - 0.0 + - -1.103119 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index ff8cf2a05c..89426d8d27 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -6,13 +6,455 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.284298037887744 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5385433221 + - -0.0260916563 + - -4.0e-10 + - - 0.7309499368 + - 0.0064543392 + - 8.0e-10 + - - -1.0388981146 + - 0.0655034401 + - -0.87583556 + - - -1.0388981146 + - 0.0655034401 + - 0.87583556 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.294113632259354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5385433221 + - -0.0260916563 + - -4.0e-10 + - - 0.7309499368 + - 0.0064543392 + - 8.0e-10 + - - -1.0388981146 + - 0.0655034401 + - -0.87583556 + - - -1.0388981146 + - 0.0655034401 + - 0.87583556 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.344907723099954 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5385433221 + - -0.0260916563 + - -4.0e-10 + - - 0.7309499368 + - 0.0064543392 + - 8.0e-10 + - - -1.0388981146 + - 0.0655034401 + - -0.87583556 + - - -1.0388981146 + - 0.0655034401 + - 0.87583556 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.556710609930978 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5385433221 + - -0.0260916563 + - -4.0e-10 + - - 0.7309499368 + - 0.0064543392 + - 8.0e-10 + - - -1.0388981146 + - 0.0655034401 + - -0.87583556 + - - -1.0388981146 + - 0.0655034401 + - 0.87583556 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.447323520668178 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.528576 + - -0.036909 + - 0.0 + - - 0.732019 + - 0.00897 + - 0.0 + - - -1.044416 + - 0.069655 + - -0.87644 + - - -1.044417 + - 0.069654 + - 0.876441 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.371629845460767 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.536405 + - -0.030461 + - 0.0 + - - 0.728906 + - 0.007646 + - 0.0 + - - -1.038946 + - 0.067093 + - -0.874068 + - - -1.038946 + - 0.067093 + - 0.874068 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.977828550450656 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.537373 + - -0.041778 + - 0.0 + - - 0.735245 + - 0.010709 + - 0.0 + - - -1.041668 + - 0.071219 + - -0.874494 + - - -1.041668 + - 0.071219 + - 0.874494 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.58829314741899 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.582345 + - -0.122289 + - 1.0e-06 + - - 0.768821 + - 0.032874 + - -2.0e-06 + - - -1.035934 + - 0.100387 + - -0.861064 + - - -1.035931 + - 0.100398 + - 0.861064 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.499623235355571 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.536829 + - -0.046795 + - 0.0 + - - 0.738612 + - 0.01196 + - 0.0 + - - -1.043574 + - 0.073103 + - -0.873879 + - - -1.043574 + - 0.073103 + - 0.873879 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.049425848075664 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.535845 + - -0.075974 + - -0.000238 + - - 0.736216 + - 0.020276 + - 0.000165 + - - -1.042756 + - 0.085425 + - -0.868847 + - - -1.043005 + - 0.081643 + - 0.868919 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.909009220243963 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.535845 + - -0.075974 + - -0.000238 + - - 0.736216 + - 0.020276 + - 0.000165 + - - -1.042756 + - 0.085425 + - -0.868847 + - - -1.043005 + - 0.081643 + - 0.868919 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.764052592338716 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.536844 + - -0.04682 + - -0.0 + - - 0.738603 + - 0.012018 + - 0.0 + - - -1.043574 + - 0.073086 + - -0.873882 + - - -1.043575 + - 0.073085 + - 0.873882 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.74866356686592 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.544992313 + - -8.673e-07 + - -0.0368977348 + - - 0.7244620442 + - 2.1075e-06 + - 0.0103725923 + - - -1.0460847003 + - 0.874690993 + - 0.0618987392 + - - -1.0460806427 + - -0.8746950755 + - 0.06189858 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.98919216765818 + value: 11.853248996859396 class: ThermoData xyz_dict: coords: @@ -40,6 +482,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.961629796034384 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.536405 + - -0.030461 + - 0.0 + - - 0.728906 + - 0.007646 + - 0.0 + - - -1.038946 + - 0.067093 + - -0.874068 + - - -1.038946 + - 0.067093 + - 0.874068 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index 211e6bf0e8..4d27d5f28c 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -5,13 +5,421 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.749000241260663 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2470305305 + - -1.3433e-06 + - -3.0e-10 + - - -0.5837965152 + - -1.23e-08 + - 0.0 + - - -1.0695559014 + - 1.0807150106 + - -1.4e-09 + - - -1.0695620252 + - -1.0807121452 + - -1.4e-09 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.958934256869525 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2470305305 + - -1.3433e-06 + - -3.0e-10 + - - -0.5837965152 + - -1.23e-08 + - 0.0 + - - -1.0695559014 + - 1.0807150106 + - -1.4e-09 + - - -1.0695620252 + - -1.0807121452 + - -1.4e-09 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.2714168373835975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2470305305 + - -1.3433e-06 + - -3.0e-10 + - - -0.5837965152 + - -1.23e-08 + - 0.0 + - - -1.0695559014 + - 1.0807150106 + - -1.4e-09 + - - -1.0695620252 + - -1.0807121452 + - -1.4e-09 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.053344963871913 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2470305305 + - -1.3433e-06 + - -3.0e-10 + - - -0.5837965152 + - -1.23e-08 + - 0.0 + - - -1.0695559014 + - 1.0807150106 + - -1.4e-09 + - - -1.0695620252 + - -1.0807121452 + - -1.4e-09 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.55894926905426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.266666 + - -3.0e-06 + - 0.0 + - - -0.596127 + - 1.0e-06 + - 0.0 + - - -1.073209 + - 1.079791 + - 0.0 + - - -1.073213 + - -1.079788 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.414046520552207 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.252145 + - -3.0e-06 + - 0.0 + - - -0.588216 + - 1.0e-06 + - 0.0 + - - -1.069904 + - 1.078499 + - 0.0 + - - -1.069909 + - -1.078496 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.169101994129896 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.287427 + - -3.0e-06 + - 0.0 + - - -0.60301 + - 1.0e-06 + - 0.0 + - - -1.080148 + - 1.085014 + - 0.0 + - - -1.080153 + - -1.085011 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.4407038918001374 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.213961 + - -3.0e-06 + - 0.0 + - - -0.548164 + - 1.0e-06 + - -0.0 + - - -1.070838 + - 1.104001 + - 0.0 + - - -1.070842 + - -1.103998 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.28569202341322625 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.317855 + - -3.0e-06 + - 0.0 + - - -0.620327 + - 1.0e-06 + - -0.0 + - - -1.086704 + - 1.088314 + - 0.0 + - - -1.086708 + - -1.088311 + - -0.0 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.954649349222209 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.293982 + - -3.0e-06 + - 0.0 + - - -0.607876 + - 1.0e-06 + - -0.0 + - - -1.080993 + - 1.089442 + - 0.0 + - - -1.080997 + - -1.089439 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.123526279011363 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.293982 + - -3.0e-06 + - 0.0 + - - -0.607876 + - 1.0e-06 + - -0.0 + - - -1.080993 + - 1.089442 + - 0.0 + - - -1.080997 + - -1.089439 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.56617262742461 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2476105456 + - -1.1745e-06 + - 1.1e-09 + - - -0.5844488683 + - -7.8e-09 + - 0.0 + - - -1.0698871469 + - 1.0805924654 + - 0.0 + - - -1.0698925027 + - -1.0805899628 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.5742620563122978 + value: 3.1654302377281 class: ThermoData xyz_dict: coords: @@ -39,6 +447,40 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.607992561776348 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.252145 + - -3.0e-06 + - 0.0 + - - -0.588216 + - 1.0e-06 + - 0.0 + - - -1.069904 + - 1.078499 + - 0.0 + - - -1.069909 + - -1.078496 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index edfe5d0b33..f5679f1127 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -9,13 +9,661 @@ adjacency_list: | 7 S u0 p2 c0 {6,S} {8,S} 8 S u0 p2 c0 {1,S} {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.6881539641204 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1860568416 + - -0.8086952063 + - 0.5019390409 + - - 2.1201115103 + - 0.9761449149 + - -0.5019473414 + - - 0.8086596935 + - 2.1859886896 + - 0.5020162627 + - - -0.976105749 + - 2.1200602739 + - -0.5020078637 + - - -2.1860568416 + - 0.8086952063 + - 0.5019390409 + - - -2.1201115103 + - -0.9761449149 + - -0.5019473414 + - - -0.8086596935 + - -2.1859886896 + - 0.5020162627 + - - 0.976105749 + - -2.1200602739 + - -0.5020078637 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.837734139435316 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1860568416 + - -0.8086952063 + - 0.5019390409 + - - 2.1201115103 + - 0.9761449149 + - -0.5019473414 + - - 0.8086596935 + - 2.1859886896 + - 0.5020162627 + - - -0.976105749 + - 2.1200602739 + - -0.5020078637 + - - -2.1860568416 + - 0.8086952063 + - 0.5019390409 + - - -2.1201115103 + - -0.9761449149 + - -0.5019473414 + - - -0.8086596935 + - -2.1859886896 + - 0.5020162627 + - - 0.976105749 + - -2.1200602739 + - -0.5020078637 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.391080795228053 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1860568416 + - -0.8086952063 + - 0.5019390409 + - - 2.1201115103 + - 0.9761449149 + - -0.5019473414 + - - 0.8086596935 + - 2.1859886896 + - 0.5020162627 + - - -0.976105749 + - 2.1200602739 + - -0.5020078637 + - - -2.1860568416 + - 0.8086952063 + - 0.5019390409 + - - -2.1201115103 + - -0.9761449149 + - -0.5019473414 + - - -0.8086596935 + - -2.1859886896 + - 0.5020162627 + - - 0.976105749 + - -2.1200602739 + - -0.5020078637 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.427332376193966 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1860568416 + - -0.8086952063 + - 0.5019390409 + - - 2.1201115103 + - 0.9761449149 + - -0.5019473414 + - - 0.8086596935 + - 2.1859886896 + - 0.5020162627 + - - -0.976105749 + - 2.1200602739 + - -0.5020078637 + - - -2.1860568416 + - 0.8086952063 + - 0.5019390409 + - - -2.1201115103 + - -0.9761449149 + - -0.5019473414 + - - -0.8086596935 + - -2.1859886896 + - 0.5020162627 + - - 0.976105749 + - -2.1200602739 + - -0.5020078637 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.77189594522065 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.220388 + - -0.820846 + - 0.508186 + - - 2.150593 + - 0.989611 + - -0.508188 + - - 0.820847 + - 2.220388 + - 0.508186 + - - -0.989612 + - 2.150596 + - -0.508185 + - - -2.220388 + - 0.820846 + - 0.508186 + - - -2.150593 + - -0.989611 + - -0.508188 + - - -0.820847 + - -2.220388 + - 0.508186 + - - 0.989612 + - -2.150596 + - -0.508185 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.13385103995271 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.198959 + - -0.81296 + - 0.496778 + - - 2.129734 + - 0.980049 + - -0.496777 + - - 0.81296 + - 2.198959 + - 0.496778 + - - -0.980049 + - 2.129734 + - -0.496777 + - - -2.198959 + - 0.81296 + - 0.496778 + - - -2.129734 + - -0.980049 + - -0.496777 + - - -0.81296 + - -2.198959 + - 0.496778 + - - 0.980049 + - -2.129734 + - -0.496777 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.357680147569624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.220905 + - -0.821072 + - 0.497798 + - - 2.151011 + - 0.989838 + - -0.497799 + - - 0.821069 + - 2.220896 + - 0.497804 + - - -0.989835 + - 2.151004 + - -0.497803 + - - -2.220905 + - 0.821072 + - 0.497798 + - - -2.151011 + - -0.989838 + - -0.497799 + - - -0.821069 + - -2.220896 + - 0.497804 + - - 0.989835 + - -2.151004 + - -0.497803 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.11805817739525 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.189302 + - -0.809387 + - 0.504791 + - - 2.120393 + - 0.975748 + - -0.504791 + - - 0.809387 + - 2.189302 + - 0.504791 + - - -0.975748 + - 2.120393 + - -0.504791 + - - -2.189302 + - 0.809387 + - 0.504791 + - - -2.120393 + - -0.975748 + - -0.504791 + - - -0.809387 + - -2.189302 + - 0.504791 + - - 0.975748 + - -2.120393 + - -0.504791 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.97064557843893 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.25435 + - -0.833453 + - 0.500223 + - - 2.183351 + - 1.004737 + - -0.500223 + - - 0.833454 + - 2.254351 + - 0.500222 + - - -1.004738 + - 2.183351 + - -0.500222 + - - -2.25435 + - 0.833453 + - 0.500223 + - - -2.183351 + - -1.004737 + - -0.500223 + - - -0.833454 + - -2.254351 + - 0.500222 + - - 1.004738 + - -2.183351 + - -0.500222 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.38319961022775 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.241591 + - -0.828725 + - 0.495003 + - - 2.171058 + - 0.999069 + - -0.495003 + - - 0.828725 + - 2.241591 + - 0.495002 + - - -0.999069 + - 2.171058 + - -0.495002 + - - -2.241591 + - 0.828725 + - 0.495003 + - - -2.171058 + - -0.999069 + - -0.495003 + - - -0.828725 + - -2.241591 + - 0.495002 + - - 0.999069 + - -2.171058 + - -0.495002 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.57555726614865 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.241591 + - -0.828725 + - 0.495003 + - - 2.171058 + - 0.999069 + - -0.495003 + - - 0.828725 + - 2.241591 + - 0.495002 + - - -0.999069 + - 2.171058 + - -0.495002 + - - -2.241591 + - 0.828725 + - 0.495003 + - - -2.171058 + - -0.999069 + - -0.495003 + - - -0.828725 + - -2.241591 + - 0.495002 + - - 0.999069 + - -2.171058 + - -0.495002 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.241714447126657 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1861401776 + - -0.8064390474 + - 0.5040427291 + - - 2.1186238049 + - 0.9777871893 + - -0.5040513622 + - - 0.8064028037 + - 2.186069415 + - 0.5041220865 + - - -0.9777471459 + - 2.1185709005 + - -0.5041133448 + - - -2.1861401776 + - 0.8064390474 + - 0.5040427291 + - - -2.1186238049 + - -0.9777871893 + - -0.5040513622 + - - -0.8064028037 + - -2.186069415 + - 0.5041220865 + - - 0.9777471459 + - -2.1185709005 + - -0.5041133448 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.599000500491352 + value: 23.015379860560852 class: ThermoData xyz_dict: coords: @@ -63,6 +711,60 @@ calculated_data: - S - S - S + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.567110062749855 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.198959 + - -0.81296 + - 0.496778 + - - 2.129734 + - 0.980049 + - -0.496777 + - - 0.81296 + - 2.198959 + - 0.496778 + - - -0.980049 + - 2.129734 + - -0.496777 + - - -2.198959 + - 0.81296 + - 0.496778 + - - -2.129734 + - -0.980049 + - -0.496777 + - - -0.81296 + - -2.198959 + - 0.496778 + - - 0.980049 + - -2.129734 + - -0.496777 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 827ce6d2de..147f3892c3 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -13,13 +13,975 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -70.07797618386005 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3440798952 + - 0.0 + - 1.7018265093 + - - 0.6924921461 + - 0.0 + - 0.5303488013 + - - 1.392998352 + - 0.0 + - -0.6571908725 + - - 0.6933054141 + - 0.0 + - -1.85652283 + - - -0.6933054141 + - -5.15e-08 + - -1.85652283 + - - -1.392998352 + - -3.87e-08 + - -0.6571908725 + - - -0.6924921461 + - 4.63e-08 + - 0.5303488013 + - - -1.3440798952 + - 4.48e-08 + - 1.7018265093 + - - 2.4741830628 + - 0.0 + - -0.625387434 + - - 1.2376538959 + - 0.0 + - -2.7908341616 + - - -1.2376538959 + - -1.812e-07 + - -2.7908341616 + - - -2.4741830628 + - -6.81e-08 + - -0.625387434 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.913515167104435 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3440798952 + - 0.0 + - 1.7018265093 + - - 0.6924921461 + - 0.0 + - 0.5303488013 + - - 1.392998352 + - 0.0 + - -0.6571908725 + - - 0.6933054141 + - 0.0 + - -1.85652283 + - - -0.6933054141 + - -5.15e-08 + - -1.85652283 + - - -1.392998352 + - -3.87e-08 + - -0.6571908725 + - - -0.6924921461 + - 4.63e-08 + - 0.5303488013 + - - -1.3440798952 + - 4.48e-08 + - 1.7018265093 + - - 2.4741830628 + - 0.0 + - -0.625387434 + - - 1.2376538959 + - 0.0 + - -2.7908341616 + - - -1.2376538959 + - -1.812e-07 + - -2.7908341616 + - - -2.4741830628 + - -6.81e-08 + - -0.625387434 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -68.40863242982253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3440798952 + - 0.0 + - 1.7018265093 + - - 0.6924921461 + - 0.0 + - 0.5303488013 + - - 1.392998352 + - 0.0 + - -0.6571908725 + - - 0.6933054141 + - 0.0 + - -1.85652283 + - - -0.6933054141 + - -5.15e-08 + - -1.85652283 + - - -1.392998352 + - -3.87e-08 + - -0.6571908725 + - - -0.6924921461 + - 4.63e-08 + - 0.5303488013 + - - -1.3440798952 + - 4.48e-08 + - 1.7018265093 + - - 2.4741830628 + - 0.0 + - -0.625387434 + - - 1.2376538959 + - 0.0 + - -2.7908341616 + - - -1.2376538959 + - -1.812e-07 + - -2.7908341616 + - - -2.4741830628 + - -6.81e-08 + - -0.625387434 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -68.57056369856515 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3440798952 + - 0.0 + - 1.7018265093 + - - 0.6924921461 + - 0.0 + - 0.5303488013 + - - 1.392998352 + - 0.0 + - -0.6571908725 + - - 0.6933054141 + - 0.0 + - -1.85652283 + - - -0.6933054141 + - -5.15e-08 + - -1.85652283 + - - -1.392998352 + - -3.87e-08 + - -0.6571908725 + - - -0.6924921461 + - 4.63e-08 + - 0.5303488013 + - - -1.3440798952 + - 4.48e-08 + - 1.7018265093 + - - 2.4741830628 + - 0.0 + - -0.625387434 + - - 1.2376538959 + - 0.0 + - -2.7908341616 + - - -1.2376538959 + - -1.812e-07 + - -2.7908341616 + - - -2.4741830628 + - -6.81e-08 + - -0.625387434 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.79018677152995 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.345505 + - 0.0 + - 1.70313 + - - 0.698037 + - 0.0 + - 0.543061 + - - 1.397519 + - 0.0 + - -0.655171 + - - 0.696738 + - 0.0 + - -1.86189 + - - -0.696738 + - 0.0 + - -1.86189 + - - -1.397519 + - 0.0 + - -0.655171 + - - -0.698037 + - 0.0 + - 0.543061 + - - -1.345505 + - 0.0 + - 1.70313 + - - 2.488315 + - 0.0 + - -0.62272 + - - 1.247168 + - 0.0 + - -2.804169 + - - -1.247168 + - 0.0 + - -2.804169 + - - -2.488315 + - 0.0 + - -0.62272 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.77491508988144 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.344901 + - 0.0 + - 1.696654 + - - 0.693341 + - 0.0 + - 0.533463 + - - 1.391381 + - 0.0 + - -0.656199 + - - 0.692857 + - 0.0 + - -1.854983 + - - -0.692857 + - 0.0 + - -1.854983 + - - -1.391381 + - 0.0 + - -0.656199 + - - -0.693341 + - 0.0 + - 0.533463 + - - -1.344901 + - 0.0 + - 1.696654 + - - 2.472792 + - 0.0 + - -0.627231 + - - 1.237633 + - 0.0 + - -2.789463 + - - -1.237633 + - 0.0 + - -2.789463 + - - -2.472792 + - 0.0 + - -0.627231 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.002135409134915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.34898 + - 0.0 + - 1.705739 + - - 0.694203 + - 0.0 + - 0.533728 + - - 1.395111 + - 0.0 + - -0.657431 + - - 0.694679 + - 0.0 + - -1.859045 + - - -0.694679 + - 0.0 + - -1.859045 + - - -1.395111 + - 0.0 + - -0.657431 + - - -0.694203 + - 0.0 + - 0.533728 + - - -1.34898 + - 0.0 + - 1.705739 + - - 2.476106 + - 0.0 + - -0.627409 + - - 1.239109 + - 0.0 + - -2.793341 + - - -1.239109 + - 0.0 + - -2.793341 + - - -2.476106 + - 0.0 + - -0.627409 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -94.64045746562802 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.351033 + - 0.0 + - 1.704736 + - - 0.687219 + - 0.0 + - 0.524169 + - - 1.380712 + - -0.0 + - -0.658085 + - - 0.691349 + - -0.0 + - -1.858519 + - - -0.691349 + - -0.0 + - -1.858519 + - - -1.380712 + - -0.0 + - -0.658085 + - - -0.687219 + - -0.0 + - 0.524169 + - - -1.351033 + - 0.0 + - 1.704736 + - - 2.449662 + - 0.0 + - -0.627845 + - - 1.232326 + - -0.0 + - -2.782215 + - - -1.232326 + - -0.0 + - -2.782215 + - - -2.449662 + - -0.0 + - -0.627845 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.81334533508732 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.350623 + - 0.0 + - 1.711085 + - - 0.695801 + - 0.0 + - 0.536194 + - - 1.397322 + - 0.0 + - -0.657893 + - - 0.696314 + - -0.0 + - -1.863329 + - - -0.696314 + - -0.0 + - -1.863329 + - - -1.397322 + - -0.0 + - -0.657893 + - - -0.695801 + - -0.0 + - 0.536194 + - - -1.350623 + - -0.0 + - 1.711085 + - - 2.479798 + - 0.0 + - -0.625198 + - - 1.242451 + - -0.0 + - -2.798619 + - - -1.242451 + - -0.0 + - -2.798619 + - - -2.479798 + - -0.0 + - -0.625198 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -73.61603608717726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.342613 + - 0.0 + - 1.704928 + - - 0.696863 + - 0.0 + - 0.53856 + - - 1.397268 + - 0.0 + - -0.656768 + - - 0.695973 + - -0.0 + - -1.861895 + - - -0.695973 + - -0.0 + - -1.861895 + - - -1.397268 + - -0.0 + - -0.656768 + - - -0.696863 + - -0.0 + - 0.53856 + - - -1.342613 + - 0.0 + - 1.704928 + - - 2.48052 + - 0.0 + - -0.62471 + - - 1.242624 + - -0.0 + - -2.797875 + - - -1.242624 + - -0.0 + - -2.797875 + - - -2.48052 + - -0.0 + - -0.62471 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.69554299830097 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.342613 + - 0.0 + - 1.704928 + - - 0.696863 + - 0.0 + - 0.53856 + - - 1.397268 + - 0.0 + - -0.656768 + - - 0.695973 + - -0.0 + - -1.861895 + - - -0.695973 + - -0.0 + - -1.861895 + - - -1.397268 + - -0.0 + - -0.656768 + - - -0.696863 + - -0.0 + - 0.53856 + - - -1.342613 + - 0.0 + - 1.704928 + - - 2.48052 + - 0.0 + - -0.62471 + - - 1.242624 + - -0.0 + - -2.797875 + - - -1.242624 + - -0.0 + - -2.797875 + - - -2.48052 + - -0.0 + - -0.62471 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.56349899131708 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.350617 + - 0.0 + - 1.711086 + - - 0.695806 + - 0.0 + - 0.536189 + - - 1.397322 + - -0.0 + - -0.657889 + - - 0.696311 + - -0.0 + - -1.86333 + - - -0.696311 + - -0.0 + - -1.86333 + - - -1.397322 + - -0.0 + - -0.657889 + - - -0.695806 + - 0.0 + - 0.536189 + - - -1.350617 + - 0.0 + - 1.711086 + - - 2.479798 + - 0.0 + - -0.625203 + - - 1.242457 + - -0.0 + - -2.798612 + - - -1.242457 + - -0.0 + - -2.798612 + - - -2.479798 + - -0.0 + - -0.625203 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.68394226028067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.343666427 + - 0.0 + - 1.7016443516 + - - 0.6926068166 + - 0.0 + - 0.5306009179 + - - 1.392711144 + - 0.0 + - -0.6570406371 + - - 0.6931532177 + - 0.0 + - -1.8566840419 + - - -0.6931532177 + - 1.626e-07 + - -1.8566840419 + - - -1.392711144 + - 1.436e-07 + - -0.6570406371 + - - -0.6926068166 + - -7.61e-08 + - 0.5306009179 + - - -1.343666427 + - -2.299e-07 + - 1.7016443516 + - - 2.4739026031 + - 0.0 + - -0.6251083427 + - - 1.2377011298 + - 0.0 + - -2.7909167825 + - - -1.2377011298 + - 3.716e-07 + - -2.7909167825 + - - -2.4739026031 + - 3.691e-07 + - -0.6251083427 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -73.58760688951092 + value: -71.2488743493915 class: ThermoData xyz_dict: coords: @@ -87,6 +1049,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.29997485046014 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.344901 + - 0.0 + - 1.696654 + - - 0.693341 + - 0.0 + - 0.533463 + - - 1.391381 + - 0.0 + - -0.656199 + - - 0.692857 + - 0.0 + - -1.854983 + - - -0.692857 + - 0.0 + - -1.854983 + - - -1.391381 + - 0.0 + - -0.656199 + - - -0.693341 + - 0.0 + - 0.533463 + - - -1.344901 + - 0.0 + - 1.696654 + - - 2.472792 + - 0.0 + - -0.627231 + - - 1.237633 + - 0.0 + - -2.789463 + - - -1.237633 + - 0.0 + - -2.789463 + - - -2.472792 + - 0.0 + - -0.627231 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index 80722e5c67..70649523c3 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -11,13 +11,845 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.32405373219938 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0004859948 + - -1.0658690108 + - 0.0027792537 + - - -1.0338772476 + - -0.0620029019 + - -0.0014942308 + - - -0.0005547527 + - 1.0736363428 + - 0.0014489655 + - - 1.0338721637 + - -0.0609971266 + - -0.0014801832 + - - -1.6584435537 + - -0.1325182408 + - -0.8943591494 + - - -1.6658328674 + - -0.1322079221 + - 0.8860720344 + - - -0.0008644458 + - 1.6978699836 + - 0.8914432737 + - - -0.0008557611 + - 1.704645895 + - -0.8837335061 + - - 1.6658835591 + - -0.1305873447 + - 0.8860948118 + - - 1.6585187734 + - -0.1309048625 + - -0.8943367171 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.630466794992532 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0004859948 + - -1.0658690108 + - 0.0027792537 + - - -1.0338772476 + - -0.0620029019 + - -0.0014942308 + - - -0.0005547527 + - 1.0736363428 + - 0.0014489655 + - - 1.0338721637 + - -0.0609971266 + - -0.0014801832 + - - -1.6584435537 + - -0.1325182408 + - -0.8943591494 + - - -1.6658328674 + - -0.1322079221 + - 0.8860720344 + - - -0.0008644458 + - 1.6978699836 + - 0.8914432737 + - - -0.0008557611 + - 1.704645895 + - -0.8837335061 + - - 1.6658835591 + - -0.1305873447 + - 0.8860948118 + - - 1.6585187734 + - -0.1309048625 + - -0.8943367171 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.155249460308585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0004859948 + - -1.0658690108 + - 0.0027792537 + - - -1.0338772476 + - -0.0620029019 + - -0.0014942308 + - - -0.0005547527 + - 1.0736363428 + - 0.0014489655 + - - 1.0338721637 + - -0.0609971266 + - -0.0014801832 + - - -1.6584435537 + - -0.1325182408 + - -0.8943591494 + - - -1.6658328674 + - -0.1322079221 + - 0.8860720344 + - - -0.0008644458 + - 1.6978699836 + - 0.8914432737 + - - -0.0008557611 + - 1.704645895 + - -0.8837335061 + - - 1.6658835591 + - -0.1305873447 + - 0.8860948118 + - - 1.6585187734 + - -0.1309048625 + - -0.8943367171 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.955847908817827 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0004859948 + - -1.0658690108 + - 0.0027792537 + - - -1.0338772476 + - -0.0620029019 + - -0.0014942308 + - - -0.0005547527 + - 1.0736363428 + - 0.0014489655 + - - 1.0338721637 + - -0.0609971266 + - -0.0014801832 + - - -1.6584435537 + - -0.1325182408 + - -0.8943591494 + - - -1.6658328674 + - -0.1322079221 + - 0.8860720344 + - - -0.0008644458 + - 1.6978699836 + - 0.8914432737 + - - -0.0008557611 + - 1.704645895 + - -0.8837335061 + - - 1.6658835591 + - -0.1305873447 + - 0.8860948118 + - - 1.6585187734 + - -0.1309048625 + - -0.8943367171 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.983685125501326 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000482 + - -1.057627 + - -0.003253 + - - -1.027047 + - -0.0703 + - -0.001382 + - - -0.000555 + - 1.073556 + - 0.000663 + - - 1.027049 + - -0.069306 + - -0.001369 + - - -1.670008 + - -0.132671 + - -0.896748 + - - -1.669893 + - -0.135946 + - 0.893834 + - - -0.00087 + - 1.707791 + - 0.896865 + - - -0.00086 + - 1.710936 + - -0.893305 + - - 1.669948 + - -0.134321 + - 0.893857 + - - 1.670084 + - -0.131046 + - -0.896726 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.223469276917067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000483 + - -1.060507 + - -0.003107 + - - -1.030616 + - -0.063828 + - -0.00137 + - - -0.000555 + - 1.073703 + - 0.000671 + - - 1.030613 + - -0.062825 + - -0.001356 + - - -1.660935 + - -0.131343 + - -0.892208 + - - -1.66099 + - -0.134502 + - 0.889184 + - - -0.000866 + - 1.699894 + - 0.889959 + - - -0.000855 + - 1.703085 + - -0.886361 + - - 1.661042 + - -0.132885 + - 0.889206 + - - 1.66101 + - -0.129727 + - -0.892185 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.435781510850683 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000488 + - -1.069108 + - -0.00317 + - - -1.03779 + - -0.062204 + - -0.001364 + - - -0.000555 + - 1.073888 + - 0.000659 + - - 1.037785 + - -0.061194 + - -0.00135 + - - -1.667111 + - -0.130885 + - -0.892439 + - - -1.667095 + - -0.134066 + - 0.889471 + - - -0.000866 + - 1.7016 + - 0.889273 + - - -0.000856 + - 1.704743 + - -0.885727 + - - 1.667147 + - -0.132444 + - 0.889494 + - - 1.667185 + - -0.129263 + - -0.892416 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.249294326914516 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000497 + - -1.08763 + - -0.00314 + - - -1.062498 + - -0.063822 + - -0.001356 + - - -0.000556 + - 1.076096 + - 0.000639 + - - 1.062495 + - -0.062788 + - -0.001342 + - - -1.672305 + - -0.121028 + - -0.888551 + - - -1.672312 + - -0.124126 + - 0.88563 + - - -0.000861 + - 1.691587 + - 0.887074 + - - -0.000851 + - 1.694675 + - -0.883643 + - - 1.672354 + - -0.122499 + - 0.885652 + - - 1.672369 + - -0.119401 + - -0.888528 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.969111346250138 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000489 + - -1.072261 + - -0.003147 + - - -1.038662 + - -0.064059 + - -0.001368 + - - -0.000556 + - 1.076121 + - 0.000667 + - - 1.038659 + - -0.063048 + - -0.001354 + - - -1.669583 + - -0.131097 + - -0.893702 + - - -1.669603 + - -0.134267 + - 0.890709 + - - -0.000868 + - 1.704312 + - 0.891427 + - - -0.000857 + - 1.70748 + - -0.887849 + - - 1.669655 + - -0.132643 + - 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H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.936949527734885 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000487 + - -1.06871 + - -0.003152 + - - -1.036847 + - -0.066223 + - -0.001374 + - - -0.000556 + - 1.077305 + - 0.000674 + - - 1.036846 + - -0.065215 + - -0.00136 + - - -1.672752 + - -0.133184 + - -0.893104 + - - -1.67277 + - -0.136365 + - 0.890098 + - - -0.00087 + - 1.708286 + - 0.890689 + - - -0.000859 + - 1.711465 + - -0.887078 + - - 1.672825 + - -0.134737 + - 0.890121 + - - 1.672828 + - -0.131557 + - -0.893081 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.984057362012003 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000489 + - -1.072274 + - -0.003147 + - - -1.038662 + - -0.064055 + - -0.001367 + - - -0.000556 + - 1.076092 + - 0.000666 + - - 1.038659 + - -0.063045 + - -0.001353 + - - -1.6696 + - -0.131092 + - -0.89369 + - - -1.669618 + - -0.134261 + - 0.890699 + - - -0.000868 + - 1.704318 + - 0.891405 + - - -0.000857 + - 1.707485 + - -0.887831 + - - 1.669671 + - -0.132636 + - 0.890721 + - - 1.669674 + - -0.129468 + - -0.893667 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.79189302654373 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0003342525 + - -1.0673549042 + - 0.0 + - - -0.0002250616 + - -0.0635476897 + - -1.0331956546 + - - 0.000211405 + - 1.0721263868 + - 0.0 + - - -0.0002250616 + - -0.0635476897 + - 1.0331956546 + - - 0.8896021487 + - -0.1325864536 + - -1.6625339355 + - - -0.8907857633 + - -0.1325722495 + - -1.6615205947 + - - -0.8872824348 + - 1.6999803113 + - 0.0 + - - 0.8884081263 + - 1.6989897209 + - 0.0 + - - -0.8907857633 + - -0.1325722495 + - 1.6615205947 + - - 0.8896021487 + - -0.1325864536 + - 1.6625339355 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.7551992211902 + value: -20.440313274160424 class: ThermoData xyz_dict: coords: @@ -75,6 +907,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.139604174307728 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000483 + - -1.060507 + - -0.003107 + - - -1.030616 + - -0.063828 + - -0.00137 + - - -0.000555 + - 1.073703 + - 0.000671 + - - 1.030613 + - -0.062825 + - -0.001356 + - - -1.660935 + - -0.131343 + - -0.892208 + - - -1.66099 + - -0.134502 + - 0.889184 + - - -0.000866 + - 1.699894 + - 0.889959 + - - -0.000855 + - 1.703085 + - -0.886361 + - - 1.661042 + - -0.132885 + - 0.889206 + - - 1.66101 + - -0.129727 + - -0.892185 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index f5c5659d6f..d2129d80ad 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -8,13 +8,650 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.552844688607777 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.730794103 + - -0.3731647794 + - -3.3909e-05 + - - 4.6298e-06 + - 0.8477473981 + - 2.4399e-06 + - - -0.7308422162 + - -0.3731304686 + - 1.41581e-05 + - - 1.263924835 + - -0.5909209254 + - 0.9186874998 + - - 1.2638641407 + - -0.590902418 + - -0.9187949608 + - - -1.263922741 + - -0.5908615684 + - 0.9187706675 + - - -1.2639829419 + - -0.590843101 + - -0.9187117593 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.528880782523153 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.730794103 + - -0.3731647794 + - -3.3909e-05 + - - 4.6298e-06 + - 0.8477473981 + - 2.4399e-06 + - - -0.7308422162 + - -0.3731304686 + - 1.41581e-05 + - - 1.263924835 + - -0.5909209254 + - 0.9186874998 + - - 1.2638641407 + - -0.590902418 + - -0.9187949608 + - - -1.263922741 + - -0.5908615684 + - 0.9187706675 + - - -1.2639829419 + - -0.590843101 + - -0.9187117593 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.846511413220655 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.730794103 + - -0.3731647794 + - -3.3909e-05 + - - 4.6298e-06 + - 0.8477473981 + - 2.4399e-06 + - - -0.7308422162 + - -0.3731304686 + - 1.41581e-05 + - - 1.263924835 + - -0.5909209254 + - 0.9186874998 + - - 1.2638641407 + - -0.590902418 + - -0.9187949608 + - - -1.263922741 + - -0.5908615684 + - 0.9187706675 + - - -1.2639829419 + - -0.590843101 + - -0.9187117593 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.715839962890195 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.730794103 + - -0.3731647794 + - -3.3909e-05 + - - 4.6298e-06 + - 0.8477473981 + - 2.4399e-06 + - - -0.7308422162 + - -0.3731304686 + - 1.41581e-05 + - - 1.263924835 + - -0.5909209254 + - 0.9186874998 + - - 1.2638641407 + - -0.590902418 + - -0.9187949608 + - - -1.263922741 + - -0.5908615684 + - 0.9187706675 + - - -1.2639829419 + - -0.590843101 + - -0.9187117593 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.226753794327393 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.732386 + - -0.363515 + - -3.4e-05 + - - 4.0e-06 + - 0.837993 + - 2.0e-06 + - - -0.732434 + - -0.363481 + - 1.4e-05 + - - 1.275007 + - -0.593308 + - 0.92556 + - - 1.274946 + - -0.593289 + - -0.925668 + - - -1.275005 + - -0.593248 + - 0.925644 + - - -1.275065 + - -0.593229 + - -0.925584 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.447141557287402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.729518 + - -0.370292 + - -3.4e-05 + - - 4.0e-06 + - 0.842109 + - 2.0e-06 + - - -0.729567 + - -0.370258 + - 1.4e-05 + - - 1.264283 + - -0.590947 + - 0.918866 + - - 1.264223 + - -0.590929 + - -0.918973 + - - -1.264281 + - -0.590888 + - 0.918949 + - - -1.264342 + - -0.59087 + - -0.91889 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.5646987769586245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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C + - O + - C + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.767814278698578 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.733723 + - -0.371343 + - -3.4e-05 + - - 5.0e-06 + - 0.854911 + - 2.0e-06 + - - -0.733771 + - -0.371308 + - 1.4e-05 + - - 1.270271 + - -0.593623 + - 0.919346 + - - 1.27021 + - -0.593604 + - -0.919454 + - - -1.270269 + - -0.593563 + - 0.91943 + - - -1.270329 + - -0.593545 + - -0.919371 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.19368790046726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.733527 + - -0.369774 + - -3.4e-05 + - - 5.0e-06 + - 0.852388 + - 2.0e-06 + - - -0.733575 + - -0.36974 + - 1.4e-05 + - - 1.272204 + - -0.593776 + - 0.919556 + - - 1.272144 + - -0.593758 + - -0.919664 + - - -1.272202 + - -0.593717 + - 0.91964 + - - -1.272263 + - -0.593698 + - -0.91958 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.513851701366574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.733527 + - -0.369774 + - -3.4e-05 + - - 5.0e-06 + - 0.852388 + - 2.0e-06 + - - -0.733575 + - -0.36974 + - 1.4e-05 + - - 1.272204 + - -0.593776 + - 0.919556 + - - 1.272144 + - -0.593758 + - -0.919664 + - - -1.272202 + - -0.593717 + - 0.91964 + - - -1.272263 + - -0.593698 + - -0.91958 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.914630761423682 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.73372 + - -0.371335 + - -3.4e-05 + - - 5.0e-06 + - 0.854913 + - 2.0e-06 + - - -0.733768 + - -0.371301 + - 1.4e-05 + - - 1.270288 + - -0.593627 + - 0.919334 + - - 1.270228 + - -0.593609 + - -0.919442 + - - -1.270286 + - -0.593568 + - 0.919418 + - - -1.270347 + - -0.593549 + - -0.919358 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.286941831743382 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7308914657 + - -0.0 + - 0.3701054396 + - - 0.0 + - 0.0 + - -0.8496990774 + - - -0.7308914657 + - -0.0 + - 0.3701054396 + - - 1.2641425887 + - 0.9186219122 + - 0.589081836 + - - 1.2641425887 + - -0.9186219122 + - 0.589081836 + - - -1.2641425887 + - 0.9186219122 + - 0.589081836 + - - -1.2641425887 + - -0.9186219122 + - 0.589081836 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.395856384790324 + value: -12.325423217487463 class: ThermoData xyz_dict: coords: @@ -57,6 +694,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.301919100672393 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.729518 + - -0.370292 + - -3.4e-05 + - - 4.0e-06 + - 0.842109 + - 2.0e-06 + - - -0.729567 + - -0.370258 + - 1.4e-05 + - - 1.264283 + - -0.590947 + - 0.918866 + - - 1.264223 + - -0.590929 + - -0.918973 + - - -1.264281 + - -0.590888 + - 0.918949 + - - -1.264342 + - -0.59087 + - -0.91889 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index a92b0cf72f..e8fe7f3b5d 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -6,13 +6,387 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.83772235114518 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2556806851 + - -0.1315074788 + - 0.0 + - - -0.0226417922 + - 0.036177769 + - 0.0 + - - -1.1892079766 + - 0.0081051622 + - 0.0 + - - 2.1154304553 + - 0.5071369609 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.23381299845892 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2556806851 + - -0.1315074788 + - 0.0 + - - -0.0226417922 + - 0.036177769 + - 0.0 + - - -1.1892079766 + - 0.0081051622 + - 0.0 + - - 2.1154304553 + - 0.5071369609 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.05625806160375 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2556806851 + - -0.1315074788 + - 0.0 + - - -0.0226417922 + - 0.036177769 + - 0.0 + - - -1.1892079766 + - 0.0081051622 + - 0.0 + - - 2.1154304553 + - 0.5071369609 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.23884771390899 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2556806851 + - -0.1315074788 + - 0.0 + - - -0.0226417922 + - 0.036177769 + - 0.0 + - - -1.1892079766 + - 0.0081051622 + - 0.0 + - - 2.1154304553 + - 0.5071369609 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.35198128062784 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.238502 + - -0.063264 + - 0.0 + - - -0.043386 + - 0.037108 + - 0.0 + - - -1.215097 + - -0.020548 + - 0.0 + - - 2.179243 + - 0.466616 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.094518106969154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.249752 + - -0.116384 + - 0.0 + - - -0.026392 + - 0.037488 + - 0.0 + - - -1.191499 + - 0.001295 + - 0.0 + - - 2.127399 + - 0.497514 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.26821363156117 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.253354 + - -0.122901 + - 0.0 + - - -0.023998 + - 0.040801 + - 0.0 + - - -1.194362 + - 0.00145 + - 0.0 + - - 2.124267 + - 0.500563 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.437838287119966 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.250376 + - -0.109518 + - 0.0 + - - -0.027002 + - 0.039977 + - 0.0 + - - -1.200131 + - -0.003373 + - 0.0 + - - 2.136019 + - 0.492827 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.849681982514426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.257677 + - -0.13418 + - 0.0 + - - -0.021197 + - 0.04065 + - -0.0 + - - -1.194835 + - 0.005649 + - 0.0 + - - 2.117616 + - 0.507794 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.46195098251689 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.257677 + - -0.13418 + - 0.0 + - - -0.021197 + - 0.04065 + - -0.0 + - - -1.194835 + - 0.005649 + - 0.0 + - - 2.117616 + - 0.507794 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.50340794950003 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2548623722 + - -0.1293981273 + - 0.0 + - - -0.0226700116 + - 0.0355172442 + - 0.0 + - - -1.1894274558 + - 0.0081660968 + - 0.0 + - - 2.1222654829 + - 0.4979565238 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.207348241485 + value: 42.59768501765902 class: ThermoData xyz_dict: coords: @@ -40,6 +414,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.55293831601123 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.249752 + - -0.116384 + - 0.0 + - - -0.026392 + - 0.037488 + - 0.0 + - - -1.191499 + - 0.001295 + - 0.0 + - - 2.127399 + - 0.497514 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index cac0159d9a..79ca9d1516 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -4,13 +4,390 @@ adjacency_list: | 2 C u0 p0 c+1 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 196.54954365083904 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.4905e-06 + - 0.0 + - 0.5137366825 + - - 3.5531e-06 + - 0.0 + - -0.5866090001 + - - 2.85186e-05 + - 0.0 + - 1.6104519057 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 197.6061104243375 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.4905e-06 + - 0.0 + - 0.5137366825 + - - 3.5531e-06 + - 0.0 + - -0.5866090001 + - - 2.85186e-05 + - 0.0 + - 1.6104519057 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 197.837787995909 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.4905e-06 + - 0.0 + - 0.5137366825 + - - 3.5531e-06 + - 0.0 + - -0.5866090001 + - - 2.85186e-05 + - 0.0 + - 1.6104519057 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 197.92702465287152 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.4905e-06 + - 0.0 + - 0.5137366825 + - - 3.5531e-06 + - 0.0 + - -0.5866090001 + - - 2.85186e-05 + - 0.0 + - 1.6104519057 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 197.33414604162635 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 7.0e-06 + - 0.0 + - 0.510542 + - - -5.0e-06 + - 0.0 + - -0.592866 + - - 2.0e-05 + - 0.0 + - 1.619904 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 197.42976436231206 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.51315 + - - 0.0 + - 0.0 + - -0.585495 + - - 0.0 + - 0.0 + - 1.609925 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 207.08880916461433 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.514216 + - - 0.0 + - 0.0 + - -0.587222 + - - 0.0 + - 0.0 + - 1.610586 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 199.26293343808936 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 8.0e-06 + - -0.0 + - 0.519999 + - - -5.0e-06 + - -0.0 + - -0.579699 + - - 2.0e-05 + - -0.0 + - 1.597279 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 195.4034345133416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.515163 + - - -0.0 + - 0.0 + - -0.587857 + - - -0.0 + - 0.0 + - 1.610273 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 197.42911689451262 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 8.0e-06 + - 0.0 + - 0.51586 + - - -5.0e-06 + - 0.0 + - -0.590883 + - - 2.0e-05 + - -0.0 + - 1.612603 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 196.84433114771403 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 8.0e-06 + - 0.0 + - 0.51586 + - - -5.0e-06 + - 0.0 + - -0.590883 + - - 2.0e-05 + - 0.0 + - 1.612603 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 196.1776200410204 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 7.0e-06 + - -0.0 + - 0.515164 + - - -2.0e-06 + - -0.0 + - -0.587857 + - - 1.7e-05 + - 0.0 + - 1.610273 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 199.7851993199097 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -9.4893e-06 + - 0.5137338754 + - - 0.0 + - 3.5525e-06 + - -0.5865985789 + - - 0.0 + - 2.85155e-05 + - 1.6103853786 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 198.26007168678154 + value: 199.52746231707937 class: ThermoData xyz_dict: coords: @@ -33,6 +410,35 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 203.93638261417624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.51315 + - - 0.0 + - 0.0 + - -0.585495 + - - 0.0 + - 0.0 + - 1.609925 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index e111ecaaba..d5c6293739 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -5,13 +5,455 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.4693924776497 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.7996e-06 + - 5.84926e-05 + - -0.0755541902 + - - -0.0355211666 + - -0.9398575064 + - 0.2013856593 + - - 0.831957985 + - 0.4389616179 + - 0.2015288096 + - - -0.7964832154 + - 0.5004279478 + - 0.201519053 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.5332522916619 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.7996e-06 + - 5.84926e-05 + - -0.0755541902 + - - -0.0355211666 + - -0.9398575064 + - 0.2013856593 + - - 0.831957985 + - 0.4389616179 + - 0.2015288096 + - - -0.7964832154 + - 0.5004279478 + - 0.201519053 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.60866175726844 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.7996e-06 + - 5.84926e-05 + - -0.0755541902 + - - -0.0355211666 + - -0.9398575064 + - 0.2013856593 + - - 0.831957985 + - 0.4389616179 + - 0.2015288096 + - - -0.7964832154 + - 0.5004279478 + - 0.201519053 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.86509781460023 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.7996e-06 + - 5.84926e-05 + - -0.0755541902 + - - -0.0355211666 + - -0.9398575064 + - 0.2013856593 + - - 0.831957985 + - 0.4389616179 + - 0.2015288096 + - - -0.7964832154 + - 0.5004279478 + - 0.201519053 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.02415265465152 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -8.0e-06 + - -7.4e-05 + - -0.068609 + - - -0.035605 + - -0.942727 + - 0.199045 + - - 0.834121 + - 0.440365 + - 0.199228 + - - -0.798548 + - 0.502028 + - 0.199216 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.3341495554318 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -8.2e-05 + - -0.057023 + - - -0.035548 + - -0.941184 + - 0.195183 + - - 0.832745 + - 0.439649 + - 0.195365 + - - -0.797229 + - 0.501208 + - 0.195354 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 146.92903895392544 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0e-06 + - -8.5e-05 + - -0.060444 + - - -0.035762 + - -0.946371 + - 0.196322 + - - 0.837335 + - 0.442087 + - 0.196505 + - - -0.801616 + - 0.50396 + - 0.196496 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 150.21405353641293 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1e-05 + - -0.000102 + - 0.132219 + - - -0.036945 + - -0.978164 + - 0.131302 + - - 0.865484 + - 0.45694 + - 0.131486 + - - -0.828569 + - 0.520916 + - 0.133872 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 146.61423761666296 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -8.0e-06 + - -7.8e-05 + - -0.059632 + - - -0.0357 + - -0.945151 + - 0.196053 + - - 0.836264 + - 0.441502 + - 0.196235 + - - -0.800596 + - 0.503318 + - 0.196224 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 147.52421515745715 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.0e-06 + - -7.7e-05 + - -0.071334 + - - -0.035591 + - -0.942233 + - 0.199953 + - - 0.833681 + - 0.440138 + - 0.200136 + - - -0.798123 + - 0.501762 + - 0.200124 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 148.49341006024449 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.0e-06 + - -7.7e-05 + - -0.071334 + - - -0.035591 + - -0.942233 + - 0.199953 + - - 0.833681 + - 0.440138 + - 0.200136 + - - -0.798123 + - 0.501762 + - 0.200124 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 147.04194564025875 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.8e-05 + - -7.7e-05 + - -0.059641 + - - -0.035684 + - -0.945146 + - 0.196057 + - - 0.836256 + - 0.441488 + - 0.196242 + - - -0.800595 + - 0.503325 + - 0.196221 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.82136566661939 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.9268e-06 + - 5.9219e-05 + - -0.0719294858 + - - -0.0351328442 + - -0.9427169366 + - 0.1917233807 + - - 0.8342519854 + - 0.4407253208 + - 0.1918610519 + - - -0.7991665556 + - 0.501517864 + - 0.1918514535 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 144.01526869373205 + value: 143.2734537095956 class: ThermoData xyz_dict: coords: @@ -39,6 +481,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 144.48351912769854 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -8.2e-05 + - -0.057023 + - - -0.035548 + - -0.941184 + - 0.195183 + - - 0.832745 + - 0.439649 + - 0.195365 + - - -0.797229 + - 0.501208 + - 0.195354 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index 42fe2a7532..20d63aac0f 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -4,13 +4,390 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.203667140803766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0874693878 + - -0.0 + - 0.2642897805 + - - 0.0 + - 0.0 + - -0.5946520242 + - - -1.0874693878 + - 0.0 + - 0.2642897805 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.985631971127922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0874693878 + - -0.0 + - 0.2642897805 + - - 0.0 + - 0.0 + - -0.5946520242 + - - -1.0874693878 + - 0.0 + - 0.2642897805 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.418843419418625 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0874693878 + - -0.0 + - 0.2642897805 + - - 0.0 + - 0.0 + - -0.5946520242 + - - -1.0874693878 + - 0.0 + - 0.2642897805 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.21565028774467 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0874693878 + - -0.0 + - 0.2642897805 + - - 0.0 + - 0.0 + - -0.5946520242 + - - -1.0874693878 + - 0.0 + - 0.2642897805 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.581080752490746 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086228 + - 0.0 + - 0.260858 + - - 0.0 + - 0.0 + - -0.58779 + - - -1.086228 + - 0.0 + - 0.260858 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.513036038899902 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.087399 + - 0.0 + - 0.261554 + - - 0.0 + - 0.0 + - -0.589182 + - - -1.087399 + - 0.0 + - 0.261554 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.298828022027604 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.104711 + - 0.0 + - 0.26575 + - - 0.0 + - 0.0 + - -0.597571 + - - -1.104711 + - 0.0 + - 0.26575 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.143688248231255 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.105805 + - -0.0 + - 0.278865 + - - 0.0 + - 0.0 + - -0.623803 + - - -1.105805 + - -0.0 + - 0.278865 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.6185234410176035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.110038 + - 0.0 + - 0.266259 + - - -0.0 + - -0.0 + - -0.59859 + - - -1.110038 + - -0.0 + - 0.266259 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.593236594674149 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.098551 + - 0.0 + - 0.264919 + - - -0.0 + - 0.0 + - -0.595911 + - - -1.098551 + - 0.0 + - 0.264919 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.228195843824153 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.098551 + - 0.0 + - 0.264919 + - - -0.0 + - 0.0 + - -0.595911 + - - -1.098551 + - 0.0 + - 0.264919 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.228915631974473 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.110046 + - 0.0 + - 0.266256 + - - -0.0 + - 0.0 + - -0.598585 + - - -1.110046 + - 0.0 + - 0.266256 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.6278873709428727 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0879205962 + - 0.0 + - 0.2643193137 + - - 0.0 + - 0.0 + - -0.5947184382 + - - -1.0879205962 + - -0.0 + - 0.2643193137 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.324309635685996 + value: 3.252547267576269 class: ThermoData xyz_dict: coords: @@ -33,6 +410,35 @@ calculated_data: - F - O - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.122153669600395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.087399 + - 0.0 + - 0.261554 + - - 0.0 + - 0.0 + - -0.589182 + - - -1.087399 + - 0.0 + - 0.261554 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index d4f622fc5d..b35dfe6cac 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -4,13 +4,390 @@ adjacency_list: | 2 O u0 p1 c+1 {1,S} {3,D} 3 O u0 p2 c0 {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.262937530879476 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0616830383 + - 0.0 + - 0.2136329769 + - - 0.0 + - 0.0 + - -0.4272659099 + - - -1.0616830383 + - -0.0 + - 0.2136329769 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.43955451676729 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0616830383 + - 0.0 + - 0.2136329769 + - - 0.0 + - 0.0 + - -0.4272659099 + - - -1.0616830383 + - -0.0 + - 0.2136329769 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.539518265541446 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0616830383 + - 0.0 + - 0.2136329769 + - - 0.0 + - 0.0 + - -0.4272659099 + - - -1.0616830383 + - -0.0 + - 0.2136329769 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.869604206813065 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0616830383 + - 0.0 + - 0.2136329769 + - - 0.0 + - 0.0 + - -0.4272659099 + - - -1.0616830383 + - -0.0 + - 0.2136329769 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.956250871253225 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.059269 + - 0.0 + - 0.211267 + - - 0.0 + - 0.0 + - -0.422533 + - - -1.059269 + - 0.0 + - 0.211267 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.55220765124488 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.061844 + - 0.0 + - 0.212107 + - - 0.0 + - 0.0 + - -0.424213 + - - -1.061844 + - 0.0 + - 0.212107 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.47913033267177 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.076159 + - 0.0 + - 0.214284 + - - 0.0 + - 0.0 + - -0.428568 + - - -1.076159 + - 0.0 + - 0.214284 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.06780491435055 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.11543 + - 0.0 + - 0.227723 + - - 0.0 + - -0.0 + - -0.455447 + - - -1.11543 + - 0.0 + - 0.227723 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.213468935376795 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.079214 + - 0.0 + - 0.215269 + - - -0.0 + - 0.0 + - -0.430537 + - - -1.079214 + - -0.0 + - 0.215269 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.09852933808894 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.075716 + - 0.0 + - 0.215673 + - - -0.0 + - -0.0 + - -0.431347 + - - -1.075716 + - 0.0 + - 0.215673 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.46920005671598 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.075716 + - 0.0 + - 0.215673 + - - 0.0 + - -0.0 + - -0.431347 + - - -1.075716 + - 0.0 + - 0.215673 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.97797839913817 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.079222 + - -0.0 + - 0.215264 + - - 0.0 + - 0.0 + - -0.430528 + - - -1.079222 + - -0.0 + - 0.215264 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.02336729708978 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0618486461 + - -0.0 + - 0.2139102455 + - - 0.0 + - 0.0 + - -0.4278204522 + - - -1.0618486461 + - 0.0 + - 0.2139102455 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.5993459680457 + value: 44.35632745972174 class: ThermoData xyz_dict: coords: @@ -33,6 +410,35 @@ calculated_data: - O - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.81609230362177 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.061844 + - 0.0 + - 0.212107 + - - 0.0 + - 0.0 + - -0.424213 + - - -1.061844 + - 0.0 + - 0.212107 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index d665a544b3..a1e1b7647b 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -5,13 +5,455 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.3271065084793637 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4964319122 + - -0.3121305488 + - -0.1228842213 + - - 0.480942692 + - 0.6497705395 + - 0.0275530788 + - - -1.0289555855 + - -0.1253069115 + - -0.0019372012 + - - 1.6732481184 + - -0.5709024304 + - 0.7955815606 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.9949985483571215 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4964319122 + - -0.3121305488 + - -0.1228842213 + - - 0.480942692 + - 0.6497705395 + - 0.0275530788 + - - -1.0289555855 + - -0.1253069115 + - -0.0019372012 + - - 1.6732481184 + - -0.5709024304 + - 0.7955815606 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7629990326107843 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4964319122 + - -0.3121305488 + - -0.1228842213 + - - 0.480942692 + - 0.6497705395 + - 0.0275530788 + - - -1.0289555855 + - -0.1253069115 + - -0.0019372012 + - - 1.6732481184 + - -0.5709024304 + - 0.7955815606 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.0890456875404064 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4964319122 + - -0.3121305488 + - -0.1228842213 + - - 0.480942692 + - 0.6497705395 + - 0.0275530788 + - - -1.0289555855 + - -0.1253069115 + - -0.0019372012 + - - 1.6732481184 + - -0.5709024304 + - 0.7955815606 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.769110804116514 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.495927 + - -0.301192 + - -0.119229 + - - 0.504658 + - 0.639965 + - 0.026905 + - - -1.060437 + - -0.127162 + - -0.004621 + - - 1.68152 + - -0.57018 + - 0.795257 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.4215652724605707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.496245 + - -0.307326 + - -0.119816 + - - 0.485672 + - 0.641654 + - 0.027193 + - - -1.035612 + - -0.123061 + - -0.002662 + - - 1.675362 + - -0.569835 + - 0.793599 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7830827141201848 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.514742 + - -0.307348 + - -0.121834 + - - 0.488381 + - 0.651242 + - 0.02292 + - - -1.06099 + - -0.126026 + - -0.001104 + - - 1.679534 + - -0.576438 + - 0.798332 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.901333260443572 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.461189 + - -0.392059 + - -0.119785 + - - 0.449707 + - 0.64312 + - 0.092857 + - - -1.075282 + - -0.092009 + - -0.065834 + - - 1.786053 + - -0.517622 + - 0.791076 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.11277793707438778 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.523625 + - -0.299829 + - -0.119367 + - - 0.512767 + - 0.653095 + - 0.020234 + - - -1.096904 + - -0.133364 + - -0.000633 + - - 1.682179 + - -0.578472 + - 0.798079 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.0276869630125787 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.51571 + - -0.301412 + - -0.121338 + - - 0.499598 + - 0.651499 + - 0.020263 + - - -1.067154 + - -0.130752 + - 0.001791 + - - 1.673513 + - -0.577904 + - 0.797597 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.831150711788101 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.51571 + - -0.301412 + - -0.121338 + - - 0.499598 + - 0.651499 + - 0.020263 + - - -1.067154 + - -0.130752 + - 0.001791 + - - 1.673513 + - -0.577904 + - 0.797597 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.0061593063572385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.523572 + - -0.300058 + - -0.119312 + - - 0.512909 + - 0.653074 + - 0.020156 + - - -1.09691 + - -0.133046 + - -0.00072 + - - 1.682096 + - -0.57854 + - 0.798189 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.1176355229248666 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4964816937 + - -0.3127177622 + - -0.1228525132 + - - 0.4823612424 + - 0.6503066344 + - 0.027680975 + - - -1.0294539151 + - -0.1251782901 + - -0.0020153126 + - - 1.6699730669 + - -0.5726800454 + - 0.7956326199 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.5549263341196978 + value: 0.42687275535550173 class: ThermoData xyz_dict: coords: @@ -39,6 +481,40 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.898655075475245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.496245 + - -0.307326 + - -0.119816 + - - 0.485672 + - 0.641654 + - 0.027193 + - - -1.035612 + - -0.123061 + - -0.002662 + - - 1.675362 + - -0.569835 + - 0.793599 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index 72119f24dd..3d45e6a964 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -6,13 +6,481 @@ adjacency_list: | 4 N u0 p1 c0 {1,S} {3,D} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.5682937462206175 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2773363026 + - -0.4680932102 + - 6.041e-07 + - - 0.5288525832 + - 0.7284056088 + - -3.543e-07 + - - -0.8214186071 + - 0.540525219 + - 1.02e-07 + - - -1.1587553327 + - -0.5895700895 + - 1.836e-07 + - - 0.5704618252 + - -1.1496150053 + - -4.1811e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.8949953727517581 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2773363026 + - -0.4680932102 + - 6.041e-07 + - - 0.5288525832 + - 0.7284056088 + - -3.543e-07 + - - -0.8214186071 + - 0.540525219 + - 1.02e-07 + - - -1.1587553327 + - -0.5895700895 + - 1.836e-07 + - - 0.5704618252 + - -1.1496150053 + - -4.1811e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.06726182038258806 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2773363026 + - -0.4680932102 + - 6.041e-07 + - - 0.5288525832 + - 0.7284056088 + - -3.543e-07 + - - -0.8214186071 + - 0.540525219 + - 1.02e-07 + - - -1.1587553327 + - -0.5895700895 + - 1.836e-07 + - - 0.5704618252 + - -1.1496150053 + - -4.1811e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.13895653648147557 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2773363026 + - -0.4680932102 + - 6.041e-07 + - - 0.5288525832 + - 0.7284056088 + - -3.543e-07 + - - -0.8214186071 + - 0.540525219 + - 1.02e-07 + - - -1.1587553327 + - -0.5895700895 + - 1.836e-07 + - - 0.5704618252 + - -1.1496150053 + - -4.1811e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.16863931641855 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.270643 + - -0.46091 + - -1.0e-06 + - - 0.525388 + - 0.719265 + - 0.0 + - - -0.811186 + - 0.540201 + - 0.0 + - - -1.152367 + - -0.591822 + - -1.0e-06 + - - 0.563999 + - -1.145081 + - -2.0e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.7640756372533355 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2747 + - -0.464631 + - -2.0e-06 + - - 0.527742 + - 0.721866 + - 0.0 + - - -0.816382 + - 0.538827 + - 1.0e-06 + - - -1.160343 + - -0.588794 + - -1.0e-06 + - - 0.570759 + - -1.145616 + - -2.0e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.0512596803235152 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.293813 + - -0.47409 + - 2.0e-06 + - - 0.53244 + - 0.732557 + - 0.0 + - - -0.834198 + - 0.543975 + - -3.0e-06 + - - -1.177777 + - -0.58673 + - 0.0 + - - 0.582199 + - -1.15406 + - -2.0e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.5472480539144173 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.30324 + - -0.493898 + - -1.0e-06 + - - 0.555487 + - 0.763845 + - 0.0 + - - -0.875763 + - 0.553697 + - 0.0 + - - -1.1789 + - -0.591057 + - -1.0e-06 + - - 0.592412 + - -1.170935 + - -2.0e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.900077583744477 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.297484 + - -0.476143 + - -1.0e-06 + - - 0.535904 + - 0.732511 + - 0.0 + - - -0.842377 + - 0.547592 + - 0.0 + - - -1.183125 + - -0.585865 + - -1.0e-06 + - - 0.588591 + - -1.156443 + - -2.0e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.0407615599430236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.289007 + - -0.473209 + - -1.0e-06 + - - 0.537142 + - 0.731252 + - 0.0 + - - -0.828067 + - 0.542317 + - 0.0 + - - -1.166118 + - -0.597896 + - -1.0e-06 + - - 0.564513 + - -1.14081 + - -2.0e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.9435758650508862 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.289007 + - -0.473209 + - -1.0e-06 + - - 0.537142 + - 0.731252 + - 0.0 + - - -0.828067 + - 0.542317 + - 0.0 + - - -1.166118 + - -0.597896 + - -1.0e-06 + - - 0.564513 + - -1.14081 + - -2.0e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.715721108314344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2759265956 + - -0.46891631 + - 0.0 + - - 0.5291645658 + - 0.7285727159 + - 0.0 + - - -0.8209280438 + - 0.540960308 + - 0.0 + - - -1.1575407337 + - -0.5896209145 + - 0.0 + - - 0.5660928854 + - -1.1470060874 + - 0.0 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.563305080324728 + value: -2.0809674877971713 class: ThermoData xyz_dict: coords: @@ -45,6 +513,45 @@ calculated_data: - N - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.16295027110847085 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2747 + - -0.464631 + - -2.0e-06 + - - 0.527742 + - 0.721866 + - 0.0 + - - -0.816382 + - 0.538827 + - 1.0e-06 + - - -1.160343 + - -0.588794 + - -1.0e-06 + - - 0.570759 + - -1.145616 + - -2.0e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index 6d7d02e088..3901949f63 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -12,13 +12,910 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.390550463919574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1695986437 + - -0.7496438262 + - 0.0 + - - 1.1917768719 + - 0.6456804425 + - 0.0 + - - 9.59072e-05 + - 1.3622731018 + - 0.0 + - - -1.1916771449 + - 0.6458410593 + - 0.0 + - - -1.1697120074 + - -0.7494863042 + - 0.0 + - - -0.0001077826 + - -1.541252139 + - 0.0 + - - 2.1441656327 + - -1.2451496913 + - 0.0 + - - 2.1410308434 + - 1.1804103277 + - 0.0 + - - 0.0001645544 + - 2.4484165875 + - 0.0 + - - -2.1408576676 + - 1.1806962417 + - 0.0 + - - -2.1443502904 + - -1.244847471 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.03569065868317 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1695986437 + - -0.7496438262 + - 0.0 + - - 1.1917768719 + - 0.6456804425 + - 0.0 + - - 9.59072e-05 + - 1.3622731018 + - 0.0 + - - -1.1916771449 + - 0.6458410593 + - 0.0 + - - -1.1697120074 + - -0.7494863042 + - 0.0 + - - -0.0001077826 + - -1.541252139 + - 0.0 + - - 2.1441656327 + - -1.2451496913 + - 0.0 + - - 2.1410308434 + - 1.1804103277 + - 0.0 + - - 0.0001645544 + - 2.4484165875 + - 0.0 + - - -2.1408576676 + - 1.1806962417 + - 0.0 + - - -2.1443502904 + - -1.244847471 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.07798301451895 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1695986437 + - -0.7496438262 + - 0.0 + - - 1.1917768719 + - 0.6456804425 + - 0.0 + - - 9.59072e-05 + - 1.3622731018 + - 0.0 + - - -1.1916771449 + - 0.6458410593 + - 0.0 + - - -1.1697120074 + - -0.7494863042 + - 0.0 + - - -0.0001077826 + - -1.541252139 + - 0.0 + - - 2.1441656327 + - -1.2451496913 + - 0.0 + - - 2.1410308434 + - 1.1804103277 + - 0.0 + - - 0.0001645544 + - 2.4484165875 + - 0.0 + - - -2.1408576676 + - 1.1806962417 + - 0.0 + - - -2.1443502904 + - -1.244847471 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.32270432284102 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1695986437 + - -0.7496438262 + - 0.0 + - - 1.1917768719 + - 0.6456804425 + - 0.0 + - - 9.59072e-05 + - 1.3622731018 + - 0.0 + - - -1.1916771449 + - 0.6458410593 + - 0.0 + - - -1.1697120074 + - -0.7494863042 + - 0.0 + - - -0.0001077826 + - -1.541252139 + - 0.0 + - - 2.1441656327 + - -1.2451496913 + - 0.0 + - - 2.1410308434 + - 1.1804103277 + - 0.0 + - - 0.0001645544 + - 2.4484165875 + - 0.0 + - - -2.1408576676 + - 1.1806962417 + - 0.0 + - - -2.1443502904 + - -1.244847471 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 78.56450353661516 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.170931 + - -0.755835 + - 0.0 + - - 1.197372 + - 0.64694 + - 0.0 + - - 9.5e-05 + - 1.368255 + - 0.0 + - - -1.197283 + - 0.647106 + - 0.0 + - - -1.171037 + - -0.755673 + - 0.0 + - - -0.000109 + - -1.562151 + - 0.0 + - - 2.162696 + - -1.247744 + - 0.0 + - - 2.155537 + - 1.187251 + - 0.0 + - - 0.000171 + - 2.464681 + - 0.0 + - - -2.155373 + - 1.18755 + - 0.0 + - - -2.162871 + - -1.247443 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 78.76120012983229 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.168091 + - -0.749329 + - 0.0 + - - 1.191446 + - 0.64578 + - 0.0 + - - 9.4e-05 + - 1.361961 + - 0.0 + - - -1.191357 + - 0.645945 + - 0.0 + - - -1.168196 + - -0.749167 + - 0.0 + - - -0.000108 + - -1.545717 + - 0.0 + - - 2.144526 + - -1.24437 + - 0.0 + - - 2.140701 + - 1.181641 + - 0.0 + - - 0.00017 + - 2.448326 + - 0.0 + - - -2.140538 + - 1.181939 + - 0.0 + - - -2.1447 + - -1.244072 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 73.47893203215467 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.17166 + - -0.751497 + - 0.0 + - - 1.195162 + - 0.646651 + - 0.0 + - - 9.4e-05 + - 1.363248 + - 0.0 + - - -1.195073 + - 0.646817 + - 0.0 + - - -1.171766 + - -0.751334 + - 0.0 + - - -0.000108 + - -1.545519 + - 0.0 + - - 2.148478 + - -1.246944 + - 0.0 + - - 2.144442 + - 1.184232 + - 0.0 + - - 0.00017 + - 2.4494 + - 0.0 + - - -2.144279 + - 1.18453 + - 0.0 + - - -2.148652 + - -1.246646 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.84212271944115 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.177742 + - -0.743595 + - 0.0 + - - 1.190652 + - 0.644243 + - -0.0 + - - 9.4e-05 + - 1.357951 + - 0.0 + - - -1.190564 + - 0.644409 + - -0.0 + - - -1.177846 + - -0.743431 + - 0.0 + - - -0.000108 + - -1.547285 + - -0.0 + - - 2.141489 + - -1.237507 + - -0.0 + - - 2.128169 + - 1.180363 + - 0.0 + - - 0.000169 + - 2.434343 + - -0.0 + - - -2.128006 + - 1.180659 + - 0.0 + - - -2.141662 + - -1.23721 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.03105506252299 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.172258 + - -0.753215 + - -0.0 + - - 1.197947 + - 0.64821 + - -0.0 + - - 9.4e-05 + - 1.36741 + - -0.0 + - - -1.197858 + - 0.648377 + - 0.0 + - - -1.172364 + - -0.753052 + - 0.0 + - - -0.000109 + - -1.557444 + - -0.0 + - - 2.152689 + - -1.249239 + - -0.0 + - - 2.150052 + - 1.187195 + - -0.0 + - - 0.00017 + - 2.456142 + - -0.0 + - - -2.149888 + - 1.187494 + - 0.0 + - - -2.152863 + - -1.24894 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.6487420835329 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.168192 + - -0.753525 + - -0.0 + - - 1.196035 + - 0.646505 + - 0.0 + - - 9.4e-05 + - 1.366759 + - -0.0 + - - -1.195947 + - 0.646671 + - 0.0 + - - -1.168298 + - -0.753362 + - -0.0 + - - -0.000109 + - -1.564988 + - 0.0 + - - 2.153281 + - -1.243171 + - 0.0 + - - 2.147607 + - 1.187259 + - -0.0 + - - 0.00017 + - 2.456104 + - 0.0 + - - -2.147443 + - 1.187557 + - -0.0 + - - -2.153455 + - -1.242872 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.077511611059606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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- -0.000109 + - -1.557459 + - 0.0 + - - 2.152704 + - -1.249214 + - -0.0 + - - 2.150042 + - 1.187184 + - 0.0 + - - 0.00017 + - 2.456144 + - -0.0 + - - -2.149879 + - 1.187483 + - 0.0 + - - -2.152879 + - -1.248915 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.63175613776299 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1673847513 + - -0.748846496 + - 0.0 + - - 1.1912420518 + - 0.6463583514 + - 0.0 + - - 0.0001360564 + - 1.3638345638 + - 0.0 + - - -1.1911040522 + - 0.6465868554 + - 0.0 + - - -1.1675439575 + - -0.748624884 + - 0.0 + - - -0.0001522109 + - -1.5472497569 + - 0.0 + - - 2.1444733892 + - -1.2426962379 + - 0.0 + - - 2.1409914425 + - 1.1809871531 + - 0.0 + - - 0.0002374426 + - 2.4502332647 + - 0.0 + - - -2.1407457785 + - 1.1814024685 + - 0.0 + - - -2.1447323287 + - -1.2422784508 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.27764404263912 + value: 58.8236567574833 class: ThermoData xyz_dict: coords: @@ -81,6 +978,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.05840990247705 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.168091 + - -0.749329 + - 0.0 + - - 1.191446 + - 0.64578 + - 0.0 + - - 9.4e-05 + - 1.361961 + - 0.0 + - - -1.191357 + - 0.645945 + - 0.0 + - - -1.168196 + - -0.749167 + - 0.0 + - - -0.000108 + - -1.545717 + - 0.0 + - - 2.144526 + - -1.24437 + - 0.0 + - - 2.140701 + - 1.181641 + - 0.0 + - - 0.00017 + - 2.448326 + - 0.0 + - - -2.140538 + - 1.181939 + - 0.0 + - - -2.1447 + - -1.244072 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 1aec1284a3..96d41b26fe 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -14,13 +14,961 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.618465939823352 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8462532073 + - 0.0291754429 + - 6.701e-07 + - - 1.1240013283 + - 1.2124123142 + - -8.27e-08 + - - -0.26341338 + - 1.1912114243 + - -8.763e-07 + - - -0.9321934797 + - -0.0257161683 + - -6.145e-07 + - - -0.2182050337 + - -1.2170505364 + - -4.613e-07 + - - 1.1659317156 + - -1.1821886083 + - 1.545e-07 + - - -2.2953762749 + - -0.1109780771 + - -7.582e-07 + - - 2.9277263605 + - 0.049120721 + - 1.661e-06 + - - 1.6403008579 + - 2.1638362307 + - -1.31e-07 + - - -0.8264592181 + - 2.1182583533 + - -2.1885e-06 + - - -0.7608159304 + - -2.1528654961 + - -4.88e-08 + - - 1.7195227968 + - -2.1124544816 + - 8.433e-07 + - - -2.6715108139 + - 0.7748660786 + - 1.31908e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.539999267429115 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8462532073 + - 0.0291754429 + - 6.701e-07 + - - 1.1240013283 + - 1.2124123142 + - -8.27e-08 + - - -0.26341338 + - 1.1912114243 + - -8.763e-07 + - - -0.9321934797 + - -0.0257161683 + - -6.145e-07 + - - -0.2182050337 + - -1.2170505364 + - -4.613e-07 + - - 1.1659317156 + - -1.1821886083 + - 1.545e-07 + - - -2.2953762749 + - -0.1109780771 + - -7.582e-07 + - - 2.9277263605 + - 0.049120721 + - 1.661e-06 + - - 1.6403008579 + - 2.1638362307 + - -1.31e-07 + - - -0.8264592181 + - 2.1182583533 + - -2.1885e-06 + - - -0.7608159304 + - -2.1528654961 + - -4.88e-08 + - - 1.7195227968 + - -2.1124544816 + - 8.433e-07 + - - -2.6715108139 + - 0.7748660786 + - 1.31908e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.939722070820302 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8462532073 + - 0.0291754429 + - 6.701e-07 + - - 1.1240013283 + - 1.2124123142 + - -8.27e-08 + - - -0.26341338 + - 1.1912114243 + - -8.763e-07 + - - -0.9321934797 + - -0.0257161683 + - -6.145e-07 + - - -0.2182050337 + - -1.2170505364 + - -4.613e-07 + - - 1.1659317156 + - -1.1821886083 + - 1.545e-07 + - - -2.2953762749 + - -0.1109780771 + - -7.582e-07 + - - 2.9277263605 + - 0.049120721 + - 1.661e-06 + - - 1.6403008579 + - 2.1638362307 + - -1.31e-07 + - - -0.8264592181 + - 2.1182583533 + - -2.1885e-06 + - - -0.7608159304 + - -2.1528654961 + - -4.88e-08 + - - 1.7195227968 + - -2.1124544816 + - 8.433e-07 + - - -2.6715108139 + - 0.7748660786 + - 1.31908e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.568190530060868 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8462532073 + - 0.0291754429 + - 6.701e-07 + - - 1.1240013283 + - 1.2124123142 + - -8.27e-08 + - - -0.26341338 + - 1.1912114243 + - -8.763e-07 + - - -0.9321934797 + - -0.0257161683 + - -6.145e-07 + - - -0.2182050337 + - -1.2170505364 + - -4.613e-07 + - - 1.1659317156 + - -1.1821886083 + - 1.545e-07 + - - -2.2953762749 + - -0.1109780771 + - -7.582e-07 + - - 2.9277263605 + - 0.049120721 + - 1.661e-06 + - - 1.6403008579 + - 2.1638362307 + - -1.31e-07 + - - -0.8264592181 + - 2.1182583533 + - -2.1885e-06 + - - -0.7608159304 + - -2.1528654961 + - -4.88e-08 + - - 1.7195227968 + - -2.1124544816 + - 8.433e-07 + - - -2.6715108139 + - 0.7748660786 + - 1.31908e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.1415407752182793 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.853461 + - 0.029343 + - 0.0 + - - 1.126346 + - 1.217485 + - 0.0 + - - -0.267968 + - 1.1957 + - 1.0e-06 + - - -0.947684 + - -0.026562 + - 2.0e-06 + - - -0.221591 + - -1.222727 + - 1.0e-06 + - - 1.168843 + - -1.187922 + - 0.0 + - - -2.296936 + - -0.109505 + - 2.0e-06 + - - 2.944662 + - 0.049781 + - -1.0e-06 + - - 1.645418 + - 2.178664 + - 0.0 + - - -0.832581 + - 2.133116 + - 1.0e-06 + - - -0.768289 + - -2.167237 + - 1.0e-06 + - - 1.72661 + - -2.127251 + - 0.0 + - - -2.674531 + - 0.774741 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.113861170612648 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.84507 + - 0.029251 + - 0.0 + - - 1.122978 + - 1.211519 + - 0.0 + - - -0.263607 + - 1.19063 + - 1.0e-06 + - - -0.935726 + - -0.02552 + - 2.0e-06 + - - -0.218668 + - -1.215886 + - 1.0e-06 + - - 1.164573 + - -1.18113 + - 0.0 + - - -2.291179 + - -0.109705 + - 3.0e-06 + - - 2.926679 + - 0.049117 + - -1.0e-06 + - - 1.63885 + - 2.163548 + - 0.0 + - - -0.823168 + - 2.120106 + - 2.0e-06 + - - -0.758558 + - -2.153577 + - 2.0e-06 + - - 1.717542 + - -2.112171 + - 0.0 + - - -2.669023 + - 0.771447 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.349765342357358 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.849388 + - 0.029071 + - 0.0 + - - 1.125965 + - 1.214669 + - 0.0 + - - -0.263681 + - 1.19309 + - 1.0e-06 + - - -0.936198 + - -0.025948 + - 1.0e-06 + - - -0.218808 + - -1.219155 + - 1.0e-06 + - - 1.167808 + - -1.184311 + - 0.0 + - - -2.299733 + - -0.110729 + - 2.0e-06 + - - 2.930726 + - 0.048908 + - -1.0e-06 + - - 1.641768 + - 2.166335 + - 0.0 + - - -0.825091 + - 2.121034 + - 1.0e-06 + - - -0.759336 + - -2.155999 + - 1.0e-06 + - - 1.720769 + - -2.114946 + - 0.0 + - - -2.677813 + - 0.775609 + - 5.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.16284185303544 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.850323 + - 0.028817 + - -0.0 + - - 1.132861 + - 1.208933 + - 0.0 + - - -0.252078 + - 1.188513 + - 1.0e-06 + - - -0.924488 + - -0.018342 + - 2.0e-06 + - - -0.210992 + - -1.205443 + - 1.0e-06 + - - 1.167515 + - -1.17906 + - 0.0 + - - -2.297961 + - -0.112246 + - 3.0e-06 + - - 2.921297 + - 0.045338 + - -1.0e-06 + - - 1.64553 + - 2.150347 + - -0.0 + - - -0.800232 + - 2.111026 + - 2.0e-06 + - - -0.755214 + - -2.126193 + - 2.0e-06 + - - 1.712447 + - -2.102116 + - -0.0 + - - -2.733248 + - 0.748051 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.54548127784236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.853469 + - 0.029274 + - -0.0 + - - 1.128267 + - 1.217598 + - 0.0 + - - -0.265025 + - 1.196325 + - 1.0e-06 + - - -0.941142 + - -0.025419 + - 2.0e-06 + - - -0.219861 + - -1.221525 + - 1.0e-06 + - - 1.169737 + - -1.187159 + - 0.0 + - - -2.305221 + - -0.113546 + - 3.0e-06 + - - 2.936654 + - 0.048993 + - -1.0e-06 + - - 1.644737 + - 2.170998 + - -0.0 + - - -0.826227 + - 2.126628 + - 2.0e-06 + - - -0.763648 + - -2.158379 + - 2.0e-06 + - - 1.723154 + - -2.119665 + - -0.0 + - - -2.679131 + - 0.773503 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.221753725649602 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.852348 + - 0.029203 + - -0.0 + - - 1.126788 + - 1.217165 + - 0.0 + - - -0.265726 + - 1.195559 + - 1.0e-06 + - - -0.941051 + - -0.026145 + - 2.0e-06 + - - -0.220218 + - -1.22194 + - 1.0e-06 + - - 1.169221 + - -1.186777 + - 0.0 + - - -2.302124 + - -0.112262 + - 3.0e-06 + - - 2.936204 + - 0.049204 + - -1.0e-06 + - - 1.642947 + - 2.171709 + - -0.0 + - - -0.829295 + - 2.125228 + - 2.0e-06 + - - -0.763911 + - -2.159668 + - 2.0e-06 + - - 1.72309 + - -2.120026 + - -0.0 + - - -2.672511 + - 0.776377 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.400126858270042 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.852348 + - 0.029203 + - -0.0 + - - 1.126788 + - 1.217165 + - 0.0 + - - -0.265726 + - 1.195559 + - 1.0e-06 + - - -0.941051 + - -0.026145 + - 2.0e-06 + - - -0.220218 + - -1.22194 + - 1.0e-06 + - - 1.169221 + - -1.186777 + - 0.0 + - - -2.302124 + - -0.112262 + - 3.0e-06 + - - 2.936204 + - 0.049204 + - -1.0e-06 + - - 1.642947 + - 2.171709 + - -0.0 + - - -0.829295 + - 2.125228 + - 2.0e-06 + - - -0.763911 + - -2.159668 + - 1.0e-06 + - - 1.72309 + - -2.120026 + - -0.0 + - - -2.672511 + - 0.776377 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.132190505153797 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8462278125 + - 0.0290982189 + - 9.054e-07 + - - 1.1240651776 + - 1.2120588258 + - -1.253e-07 + - - -0.2633810928 + - 1.1910791119 + - -1.1161e-06 + - - -0.9328804242 + - -0.0256231333 + - -7.233e-07 + - - -0.2182794915 + - -1.2169823613 + - -6.704e-07 + - - 1.1655390227 + - -1.1821567015 + - 1.553e-07 + - - -2.2949604312 + - -0.1108797371 + - -7.081e-07 + - - 2.9277250127 + - 0.048885961 + - 2.2605e-06 + - - 1.6403899816 + - 2.1635186315 + - -2.014e-07 + - - -0.8258093272 + - 2.118579487 + - -2.7806e-06 + - - -0.761503809 + - -2.1524216682 + - -3.313e-07 + - - 1.7190023222 + - -2.1125549601 + - 9.852e-07 + - - -2.667866756 + - 0.7761866816 + - 1.51773e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.181929251476685 + value: -19.485053613102504 class: ThermoData xyz_dict: coords: @@ -93,6 +1041,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.21378986534425 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.84507 + - 0.029251 + - 0.0 + - - 1.122978 + - 1.211519 + - 0.0 + - - -0.263607 + - 1.19063 + - 1.0e-06 + - - -0.935726 + - -0.02552 + - 2.0e-06 + - - -0.218668 + - -1.215886 + - 1.0e-06 + - - 1.164573 + - -1.18113 + - 0.0 + - - -2.291179 + - -0.109705 + - 3.0e-06 + - - 2.926679 + - 0.049117 + - -1.0e-06 + - - 1.63885 + - 2.163548 + - 0.0 + - - -0.823168 + - 2.120106 + - 2.0e-06 + - - -0.758558 + - -2.153577 + - 2.0e-06 + - - 1.717542 + - -2.112171 + - 0.0 + - - -2.669023 + - 0.771447 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index ef2f5c706b..6108be1d1f 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -13,13 +13,457 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.66870659412202 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8199082435 + - 3.3014e-06 + - 0.0 + - - 1.0942295132 + - 1.1930062922 + - 0.0 + - - -0.2862860716 + - 1.2056686253 + - 0.0 + - - -1.0713479953 + - -1.2124e-06 + - 0.0 + - - -0.2862788624 + - -1.2056675295 + - 0.0 + - - 1.0942360746 + - -1.1930053337 + - 0.0 + - - -2.3362615933 + - -4.0007e-06 + - 0.0 + - - 2.9035806607 + - 6.3978e-06 + - 0.0 + - - 1.629284426 + - 2.1402567066 + - 0.0 + - - -0.8294225548 + - 2.145642044 + - 0.0 + - - -0.8294107019 + - -2.1456442555 + - 0.0 + - - 1.6292955038 + - -2.1402537477 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.649894064874477 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8199082435 + - 3.3014e-06 + - 0.0 + - - 1.0942295132 + - 1.1930062922 + - 0.0 + - - -0.2862860716 + - 1.2056686253 + - 0.0 + - - -1.0713479953 + - -1.2124e-06 + - 0.0 + - - -0.2862788624 + - -1.2056675295 + - 0.0 + - - 1.0942360746 + - -1.1930053337 + - 0.0 + - - -2.3362615933 + - -4.0007e-06 + - 0.0 + - - 2.9035806607 + - 6.3978e-06 + - 0.0 + - - 1.629284426 + - 2.1402567066 + - 0.0 + - - -0.8294225548 + - 2.145642044 + - 0.0 + - - -0.8294107019 + - -2.1456442555 + - 0.0 + - - 1.6292955038 + - -2.1402537477 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.82270628030274 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8199082435 + - 3.3014e-06 + - 0.0 + - - 1.0942295132 + - 1.1930062922 + - 0.0 + - - -0.2862860716 + - 1.2056686253 + - 0.0 + - - -1.0713479953 + - -1.2124e-06 + - 0.0 + - - -0.2862788624 + - -1.2056675295 + - 0.0 + - - 1.0942360746 + - -1.1930053337 + - 0.0 + - - -2.3362615933 + - -4.0007e-06 + - 0.0 + - - 2.9035806607 + - 6.3978e-06 + - 0.0 + - - 1.629284426 + - 2.1402567066 + - 0.0 + - - -0.8294225548 + - 2.145642044 + - 0.0 + - - -0.8294107019 + - -2.1456442555 + - 0.0 + - - 1.6292955038 + - -2.1402537477 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.50340644053809 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8199082435 + - 3.3014e-06 + - 0.0 + - - 1.0942295132 + - 1.1930062922 + - 0.0 + - - -0.2862860716 + - 1.2056686253 + - 0.0 + - - -1.0713479953 + - -1.2124e-06 + - 0.0 + - - -0.2862788624 + - -1.2056675295 + - 0.0 + - - 1.0942360746 + - -1.1930053337 + - 0.0 + - - -2.3362615933 + - -4.0007e-06 + - 0.0 + - - 2.9035806607 + - 6.3978e-06 + - 0.0 + - - 1.629284426 + - 2.1402567066 + - 0.0 + - - -0.8294225548 + - 2.145642044 + - 0.0 + - - -0.8294107019 + - -2.1456442555 + - 0.0 + - - 1.6292955038 + - -2.1402537477 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.906728802820183 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.821492 + - 4.0e-06 + - 0.0 + - - 1.09614 + - 1.196314 + - 0.0 + - - -0.286949 + - 1.208589 + - 0.0 + - - -1.077295 + - -2.0e-06 + - 0.0 + - - -0.286944 + - -1.208591 + - 0.0 + - - 1.096145 + - -1.19631 + - 0.0 + - - -2.341357 + - -5.0e-06 + - 0.0 + - - 2.905158 + - 6.0e-06 + - 0.0 + - - 1.632922 + - 2.142984 + - 0.0 + - - -0.830363 + - 2.148606 + - 0.0 + - - -0.830354 + - -2.14861 + - 0.0 + - - 1.632931 + - -2.142977 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.79024743698352 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8206017144 + - 3.9008e-06 + - 0.0 + - - 1.0943642412 + - 1.1927072121 + - 0.0 + - - -0.2858348518 + - 1.2057185939 + - 0.0 + - - -1.0744699147 + - -1.8758e-06 + - 0.0 + - - -0.2858273659 + - -1.2057187216 + - 0.0 + - - 1.0943716333 + - -1.1927054925 + - 0.0 + - - -2.3354359398 + - -3.5393e-06 + - 0.0 + - - 2.9043776844 + - 7.5893e-06 + - 0.0 + - - 1.6295744504 + - 2.1402295427 + - 0.0 + - - -0.8296497132 + - 2.145563656 + - 0.0 + - - -0.8296354012 + - -2.1455691272 + - 0.0 + - - 1.6295877592 + - -2.1402250482 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.31804049917583 + value: -34.18281418266181 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 9fe4ac1ac5..2086a0b63d 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -14,13 +14,901 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.855062847517278 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7718368497 + - 4.0376e-06 + - 0.0 + - - 1.0795044982 + - 1.220280654 + - 0.0 + - - -0.2877451221 + - 1.2360571833 + - 0.0 + - - -1.042475229 + - -2.4254e-06 + - 0.0 + - - -0.2877374994 + - -1.2360575654 + - 0.0 + - - 1.0795119326 + - -1.2202781871 + - 0.0 + - - -2.2869004498 + - -3.5758e-06 + - 0.0 + - - 2.8540327634 + - 7.025e-06 + - 0.0 + - - 1.6367741768 + - 2.1481176374 + - 0.0 + - - -0.8548899455 + - 2.1573820474 + - 0.0 + - - -0.8548741778 + - -2.1573884249 + - 0.0 + - - 1.6367882016 + - -2.148111861 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.29338970637959 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7718368497 + - 4.0376e-06 + - 0.0 + - - 1.0795044982 + - 1.220280654 + - 0.0 + - - -0.2877451221 + - 1.2360571833 + - 0.0 + - - -1.042475229 + - -2.4254e-06 + - 0.0 + - - -0.2877374994 + - -1.2360575654 + - 0.0 + - - 1.0795119326 + - -1.2202781871 + - 0.0 + - - -2.2869004498 + - -3.5758e-06 + - 0.0 + - - 2.8540327634 + - 7.025e-06 + - 0.0 + - - 1.6367741768 + - 2.1481176374 + - 0.0 + - - -0.8548899455 + - 2.1573820474 + - 0.0 + - - -0.8548741778 + - -2.1573884249 + - 0.0 + - - 1.6367882016 + - -2.148111861 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.259715299505341 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7718368497 + - 4.0376e-06 + - 0.0 + - - 1.0795044982 + - 1.220280654 + - 0.0 + - - -0.2877451221 + - 1.2360571833 + - 0.0 + - - -1.042475229 + - -2.4254e-06 + - 0.0 + - - -0.2877374994 + - -1.2360575654 + - 0.0 + - - 1.0795119326 + - -1.2202781871 + - 0.0 + - - -2.2869004498 + - -3.5758e-06 + - 0.0 + - - 2.8540327634 + - 7.025e-06 + - 0.0 + - - 1.6367741768 + - 2.1481176374 + - 0.0 + - - -0.8548899455 + - 2.1573820474 + - 0.0 + - - -0.8548741778 + - -2.1573884249 + - 0.0 + - - 1.6367882016 + - -2.148111861 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.681595140616244 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7718368497 + - 4.0376e-06 + - 0.0 + - - 1.0795044982 + - 1.220280654 + - 0.0 + - - -0.2877451221 + - 1.2360571833 + - 0.0 + - - -1.042475229 + - -2.4254e-06 + - 0.0 + - - -0.2877374994 + - -1.2360575654 + - 0.0 + - - 1.0795119326 + - -1.2202781871 + - 0.0 + - - -2.2869004498 + - -3.5758e-06 + - 0.0 + - - 2.8540327634 + - 7.025e-06 + - 0.0 + - - 1.6367741768 + - 2.1481176374 + - 0.0 + - - -0.8548899455 + - 2.1573820474 + - 0.0 + - - -0.8548741778 + - -2.1573884249 + - 0.0 + - - 1.6367882016 + - -2.148111861 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.42638073881751 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.780756 + - 4.0e-06 + - 0.0 + - - 1.083595 + - 1.224942 + - 0.0 + - - -0.29261 + - 1.239695 + - 0.0 + - - -1.055093 + - -3.0e-06 + - 0.0 + - - -0.292604 + - -1.239698 + - 0.0 + - - 1.083601 + - -1.224937 + - 0.0 + - - -2.297533 + - -7.0e-06 + - 0.0 + - - 2.872898 + - 7.0e-06 + - 0.0 + - - 1.643707 + - 2.162686 + - 0.0 + - - -0.863311 + - 2.170626 + - 0.0 + - - -0.863299 + - -2.170632 + - 0.0 + - - 1.643718 + - -2.162678 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.663743712376174 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.771989 + - 4.0e-06 + - 0.0 + - - 1.079158 + - 1.218963 + - 0.0 + - - -0.28818 + - 1.234888 + - 0.0 + - - -1.044718 + - -3.0e-06 + - 0.0 + - - -0.288173 + - -1.23489 + - 0.0 + - - 1.079165 + - -1.218959 + - 0.0 + - - -2.286575 + - -7.0e-06 + - 0.0 + - - 2.854484 + - 7.0e-06 + - 0.0 + - - 1.635775 + - 2.147721 + - 0.0 + - - -0.852448 + - 2.158534 + - 0.0 + - - -0.852436 + - -2.15854 + - 0.0 + - - 1.635787 + - -2.147713 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.965534576193388 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.776092 + - 4.0e-06 + - 0.0 + - - 1.081411 + - 1.220223 + - 0.0 + - - -0.289564 + - 1.235245 + - 0.0 + - - -1.04482 + - -3.0e-06 + - 0.0 + - - -0.289558 + - -1.235247 + - 0.0 + - - 1.081418 + - -1.220218 + - 0.0 + - - -2.295525 + - -7.0e-06 + - 0.0 + - - 2.858245 + - 7.0e-06 + - 0.0 + - - 1.637572 + - 2.149067 + - 0.0 + - - -0.85452 + - 2.157912 + - 0.0 + - - -0.854509 + - -2.157918 + - 0.0 + - - 1.637584 + - -2.149059 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.9748151474188225 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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2.147721 + - 0.0 + - - -0.852448 + - 2.158534 + - 0.0 + - - -0.852436 + - -2.15854 + - 0.0 + - - 1.635787 + - -2.147713 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 6cb60c5fba..1466c98f82 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -13,13 +13,910 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 80.90776828837289 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2201485883 + - -0.7674131287 + - 0.0 + - - 1.2069825322 + - 0.6277344084 + - 0.0 + - - 2.4599e-06 + - 1.3152130691 + - 0.0 + - - -1.2069753175 + - 0.627744368 + - 0.0 + - - -1.2201563678 + - -0.7674063133 + - 0.0 + - - -3.4533e-06 + - -1.3870276701 + - 0.0 + - - 2.1517302444 + - -1.3183674021 + - 0.0 + - - 2.1427253604 + - 1.1730684367 + - 0.0 + - - 1.02157e-05 + - 2.3975111162 + - 0.0 + - - -2.1427154102 + - 1.1730767238 + - 0.0 + - - -2.1517410611 + - -1.3183572751 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 85.34343038299507 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2201485883 + - -0.7674131287 + - 0.0 + - - 1.2069825322 + - 0.6277344084 + - 0.0 + - - 2.4599e-06 + - 1.3152130691 + - 0.0 + - - -1.2069753175 + - 0.627744368 + - 0.0 + - - -1.2201563678 + - -0.7674063133 + - 0.0 + - - -3.4533e-06 + - -1.3870276701 + - 0.0 + - - 2.1517302444 + - -1.3183674021 + - 0.0 + - - 2.1427253604 + - 1.1730684367 + - 0.0 + - - 1.02157e-05 + - 2.3975111162 + - 0.0 + - - -2.1427154102 + - 1.1730767238 + - 0.0 + - - -2.1517410611 + - -1.3183572751 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 81.81563885703305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2201485883 + - -0.7674131287 + - 0.0 + - - 1.2069825322 + - 0.6277344084 + - 0.0 + - - 2.4599e-06 + - 1.3152130691 + - 0.0 + - - -1.2069753175 + - 0.627744368 + - 0.0 + - - -1.2201563678 + - -0.7674063133 + - 0.0 + - - -3.4533e-06 + - -1.3870276701 + - 0.0 + - - 2.1517302444 + - -1.3183674021 + - 0.0 + - - 2.1427253604 + - 1.1730684367 + - 0.0 + - - 1.02157e-05 + - 2.3975111162 + - 0.0 + - - -2.1427154102 + - 1.1730767238 + - 0.0 + - - -2.1517410611 + - -1.3183572751 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 82.12041235200469 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2201485883 + - -0.7674131287 + - 0.0 + - - 1.2069825322 + - 0.6277344084 + - 0.0 + - - 2.4599e-06 + - 1.3152130691 + - 0.0 + - - -1.2069753175 + - 0.627744368 + - 0.0 + - - -1.2201563678 + - -0.7674063133 + - 0.0 + - - -3.4533e-06 + - -1.3870276701 + - 0.0 + - - 2.1517302444 + - -1.3183674021 + - 0.0 + - - 2.1427253604 + - 1.1730684367 + - 0.0 + - - 1.02157e-05 + - 2.3975111162 + - 0.0 + - - -2.1427154102 + - 1.1730767238 + - 0.0 + - - -2.1517410611 + - -1.3183572751 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 99.00062350300288 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.225996 + - -0.772195 + - 0.0 + - - 1.212915 + - 0.629638 + - 0.0 + - - 4.0e-06 + - 1.321312 + - 0.0 + - - -1.212911 + - 0.629645 + - 0.0 + - - -1.226 + - -0.772187 + - 0.0 + - - -4.0e-06 + - -1.400138 + - 0.0 + - - 2.167746 + - -1.326583 + - 0.0 + - - 2.157347 + - 1.179766 + - 0.0 + - - 8.0e-06 + - 2.413309 + - 0.0 + - - -2.157339 + - 1.179779 + - 0.0 + - - -2.167753 + - -1.32657 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 99.25409177707412 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.218871 + - -0.766832 + - 0.0 + - - 1.206163 + - 0.627717 + - 0.0 + - - 4.0e-06 + - 1.315062 + - 0.0 + - - -1.206159 + - 0.627724 + - 0.0 + - - -1.218875 + - -0.766825 + - 0.0 + - - -4.0e-06 + - -1.389162 + - 0.0 + - - 2.151303 + - -1.317232 + - 0.0 + - - 2.142613 + - 1.172505 + - 0.0 + - - 8.0e-06 + - 2.39752 + - 0.0 + - - -2.142606 + - 1.172518 + - 0.0 + - - -2.151311 + - -1.317219 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 94.66141591689329 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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0.0 + - - -4.0e-06 + - -1.389162 + - 0.0 + - - 2.151303 + - -1.317232 + - 0.0 + - - 2.142613 + - 1.172505 + - 0.0 + - - 8.0e-06 + - 2.39752 + - 0.0 + - - -2.142606 + - 1.172518 + - 0.0 + - - -2.151311 + - -1.317219 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 4db7d5c216..39a21f89b2 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -17,13 +17,1141 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.0206968222676 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2435911071 + - 0.2647401477 + - 0.0357037926 + - - 1.345359762 + - 1.3217762898 + - -0.0450160732 + - - -0.0166634151 + - 1.0797690414 + - -0.0939107338 + - - -0.5103139181 + - -0.2247692826 + - -0.0575872232 + - - 0.4016955426 + - -1.2758981961 + - 0.011314102 + - - 1.7670826249 + - -1.0364782868 + - 0.0614511684 + - - -1.9527348908 + - -0.5299531981 + - -0.0909183406 + - - -2.9457849833 + - 0.3288396779 + - 0.1049750033 + - - 3.3081393121 + - 0.4571461985 + - 0.0713187652 + - - 1.7111072901 + - 2.3402573558 + - -0.0771169898 + - - -0.7024530704 + - 1.9132807784 + - -0.1742647597 + - - 0.0314397725 + - -2.2944408091 + - 0.0310480451 + - - 2.4581995397 + - -1.8675480527 + - 0.1186326295 + - - -2.1964778736 + - -1.5711854369 + - -0.2809881594 + - - -3.9762137711 + - 0.0036166889 + - 0.0613220399 + - - -2.772179766 + - 1.3750076693 + - 0.3239317675 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.14109908648444 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.246189 + - 0.262299 + - 0.024276 + - - 1.348839 + - 1.320696 + - -0.030858 + - - -0.012856 + - 1.081755 + - -0.063989 + - - -0.511057 + - -0.221945 + - -0.039111 + - - 0.402363 + - -1.273812 + - 0.007634 + - - 1.767564 + - -1.037382 + - 0.041815 + - - -1.950149 + - -0.528397 + - -0.061378 + - - -2.953457 + - 0.330448 + - 0.072043 + - - 3.311659 + - 0.452329 + - 0.04835 + - - 1.714995 + - 2.339516 + - -0.053038 + - - -0.69548 + - 1.920171 + - -0.119931 + - - 0.033988 + - -2.29325 + - 0.021242 + - - 2.457568 + - -1.870862 + - 0.080735 + - - -2.188428 + - -1.580402 + - -0.191271 + - 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- 0.0002238508 + - 2.3686982479 + - 0.0 + - - -2.1616610456 + - 1.1205159304 + - 0.0 + - - -2.1771348271 + - -1.3995420613 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 265.63327530609445 + value: 270.17898092096715 class: ThermoData xyz_dict: coords: @@ -81,6 +978,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 281.93573858287766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.266208 + - -0.815944 + - 0.0 + - - 1.207375 + - 0.606658 + - 0.0 + - - 0.000123 + - 1.28721 + - 0.0 + - - -1.207256 + - 0.606884 + - 0.0 + - - -1.266356 + - -0.815706 + - 0.0 + - - -0.000108 + - -1.174291 + - 0.0 + - - 2.176851 + - -1.39656 + - 0.0 + - - 2.162582 + - 1.118667 + - 0.0 + - - 0.000225 + - 2.368325 + - 0.0 + - - -2.162366 + - 1.119073 + - 0.0 + - - -2.177108 + - -1.396151 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index bf8636afd8..024b9c9590 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -5,13 +5,455 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.514382448405975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4942050495 + - - 0.0 + - 0.0 + - 1.6669154048 + - - -1.4438618007 + - 0.0 + - -0.4794285066 + - - 1.4438618007 + - -0.0 + - -0.4794285066 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.358299965379615 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4942050495 + - - 0.0 + - 0.0 + - 1.6669154048 + - - -1.4438618007 + - 0.0 + - -0.4794285066 + - - 1.4438618007 + - -0.0 + - -0.4794285066 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.41632223749239 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4942050495 + - - 0.0 + - 0.0 + - 1.6669154048 + - - -1.4438618007 + - 0.0 + - -0.4794285066 + - - 1.4438618007 + - -0.0 + - -0.4794285066 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.65437123941861 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4942050495 + - - 0.0 + - 0.0 + - 1.6669154048 + - - -1.4438618007 + - 0.0 + - -0.4794285066 + - - 1.4438618007 + - -0.0 + - -0.4794285066 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.93616800446042 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.497077 + - - 0.0 + - 0.0 + - 1.670112 + - - -1.449592 + - 0.0 + - -0.482463 + - - 1.449592 + - 0.0 + - -0.482463 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.95598802336052 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.495414 + - - 0.0 + - 0.0 + - 1.665701 + - - -1.445571 + - 0.0 + - -0.479426 + - - 1.445571 + - 0.0 + - -0.479426 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.314754443982565 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.498683 + - - 0.0 + - 0.0 + - 1.672047 + - - -1.453084 + - 0.0 + - -0.484233 + - - 1.453084 + - 0.0 + - -0.484233 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.98811792348778 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.491547 + - - -0.0 + - -0.0 + - 1.6707 + - - -1.445095 + - -0.0 + - -0.479992 + - - 1.445095 + - -0.0 + - -0.479992 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.6459450255708 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.503538 + - - -0.0 + - 0.0 + - 1.67564 + - - -1.461562 + - 0.0 + - -0.488457 + - - 1.461562 + - -0.0 + - -0.488457 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.67313591523647 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.501673 + - - -0.0 + - 0.0 + - 1.67659 + - - -1.456295 + - 0.0 + - -0.488 + - - 1.456295 + - 0.0 + - -0.488 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.92999136146209 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.501673 + - - 0.0 + - 0.0 + - 1.67659 + - - -1.456295 + - 0.0 + - -0.488 + - - 1.456295 + - 0.0 + - -0.488 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.82451077965247 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.0e-06 + - 0.503521 + - - -0.0 + - 1.0e-06 + - 1.675628 + - - -1.461586 + - 0.0 + - -0.488443 + - - 1.461586 + - 0.0 + - -0.488443 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.96286289806554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.494635187 + - - 0.0 + - 0.0 + - 1.6670623128 + - - -1.4437498862 + - 0.0 + - -0.4795389376 + - - 1.4437498862 + - -0.0 + - -0.4795389376 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -54.52796401815006 + value: -52.311218754898626 class: ThermoData xyz_dict: coords: @@ -39,6 +481,40 @@ calculated_data: - O - Cl - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.863710379276704 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.495414 + - - 0.0 + - 0.0 + - 1.665701 + - - -1.445571 + - 0.0 + - -0.479426 + - - 1.445571 + - 0.0 + - -0.479426 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 5db838872c..c674cc52eb 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -18,13 +18,1300 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.37639960389624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3721363542 + - -0.0603466099 + - 0.3174299591 + - - 0.7984966823 + - 1.1727280501 + - -0.2078613218 + - - -0.6554668686 + - 1.2856223671 + - 0.2285603277 + - - -1.4468333625 + - 0.0636276609 + - -0.2330456058 + - - -0.7663448384 + - -1.2231107551 + - 0.2285739461 + - - 0.6924904132 + - -1.23828141 + - -0.207683072 + - - 2.3605875228 + - -0.1035411985 + - 0.1085573812 + - - 0.8411298902 + - 1.2078259287 + - -1.3109162502 + - - 1.3775086413 + - 2.0166898708 + - 0.170490739 + - - -1.0932905404 + - 2.2019161092 + - -0.173542206 + - - -0.6877297478 + - 1.3542822826 + - 1.3196013811 + - - -2.4738868201 + - 0.1087496199 + - 0.1350987771 + - - -1.5024321934 + - 0.0659837296 + - -1.3277727798 + - - -1.2831117175 + - -2.097291275 + - -0.1739058381 + - - -0.8045017533 + - -1.2884907792 + - 1.3196353202 + - - 1.1946787054 + - -2.1301251586 + - 0.1702560875 + - - 0.7320413778 + - -1.2770883386 + - -1.3107779708 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.882098568693523 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3721363542 + - -0.0603466099 + - 0.3174299591 + - - 0.7984966823 + - 1.1727280501 + - -0.2078613218 + - - -0.6554668686 + - 1.2856223671 + - 0.2285603277 + - - -1.4468333625 + - 0.0636276609 + - -0.2330456058 + - - -0.7663448384 + - -1.2231107551 + - 0.2285739461 + - - 0.6924904132 + - -1.23828141 + - -0.207683072 + - - 2.3605875228 + - -0.1035411985 + - 0.1085573812 + - - 0.8411298902 + - 1.2078259287 + - -1.3109162502 + - - 1.3775086413 + - 2.0166898708 + - 0.170490739 + - - -1.0932905404 + - 2.2019161092 + - -0.173542206 + - - -0.6877297478 + - 1.3542822826 + - 1.3196013811 + - - -2.4738868201 + - 0.1087496199 + - 0.1350987771 + - - -1.5024321934 + - 0.0659837296 + - -1.3277727798 + - - -1.2831117175 + - -2.097291275 + - -0.1739058381 + - - -0.8045017533 + - -1.2884907792 + - 1.3196353202 + - - 1.1946787054 + - -2.1301251586 + - 0.1702560875 + - - 0.7320413778 + - -1.2770883386 + - -1.3107779708 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.553372297237647 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3721363542 + - -0.0603466099 + - 0.3174299591 + - - 0.7984966823 + - 1.1727280501 + - -0.2078613218 + - - -0.6554668686 + - 1.2856223671 + - 0.2285603277 + - - -1.4468333625 + - 0.0636276609 + - -0.2330456058 + - - -0.7663448384 + - -1.2231107551 + - 0.2285739461 + - - 0.6924904132 + - -1.23828141 + - -0.207683072 + - - 2.3605875228 + - -0.1035411985 + - 0.1085573812 + - - 0.8411298902 + - 1.2078259287 + - -1.3109162502 + - - 1.3775086413 + - 2.0166898708 + - 0.170490739 + - - -1.0932905404 + - 2.2019161092 + - -0.173542206 + - - -0.6877297478 + - 1.3542822826 + - 1.3196013811 + - - -2.4738868201 + - 0.1087496199 + - 0.1350987771 + - - -1.5024321934 + - 0.0659837296 + - -1.3277727798 + - - -1.2831117175 + - -2.097291275 + - -0.1739058381 + - - -0.8045017533 + - -1.2884907792 + - 1.3196353202 + - - 1.1946787054 + - -2.1301251586 + - 0.1702560875 + - - 0.7320413778 + - -1.2770883386 + - -1.3107779708 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.5157226324321028 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.373542 + - -0.060496 + - 0.307555 + - - 0.800298 + - 1.173639 + - -0.205955 + - - -0.655515 + - 1.286087 + - 0.226757 + - - -1.447512 + - 0.063744 + - -0.231389 + - - -0.766032 + - -1.223499 + - 0.226724 + - - 0.69403 + - -1.239448 + - -0.205987 + - - 2.359814 + - -0.103927 + - 0.096233 + - - 0.845648 + - 1.223034 + - -1.309099 + - - 1.377271 + - 2.015116 + - 0.182285 + - - -1.092432 + - 2.201121 + - -0.179526 + - - -0.691453 + - 1.359014 + - 1.317412 + - - -2.472593 + - 0.108882 + - 0.142457 + - - -1.509321 + - 0.06648 + - -1.325664 + - - -1.281693 + - -2.096573 + - 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- 1.3720297364 + - -0.0543318288 + - 0.319157801 + - - 0.7934015551 + - 1.1754949522 + - -0.2083822999 + - - -0.6608713302 + - 1.2827093184 + - 0.2282964504 + - - -1.4472929265 + - 0.0572728526 + - -0.2326274728 + - - -0.7607144827 + - -1.2264381105 + - 0.2283695016 + - - 0.6980131035 + - -1.2345106686 + - -0.2082619552 + - - 2.3597244416 + - -0.093161893 + - 0.1054008798 + - - 0.8358875693 + - 1.2108027496 + - -1.3116430747 + - - 1.3683537618 + - 2.0225066759 + - 0.1698751034 + - - -1.1027774624 + - 2.1970560212 + - -0.1738417829 + - - -0.6927265211 + - 1.3515582659 + - 1.3193732816 + - - -2.4742789341 + - 0.0978815355 + - 0.1362991764 + - - -1.5035183351 + - 0.0593716614 + - -1.3273489618 + - - -1.2737517998 + - -2.1029137542 + - -0.1739555338 + - - -0.7977516373 + - -1.2922062984 + - 1.3194671206 + - - 1.2037554293 + - -2.1246511582 + - 0.1694701547 + - - 0.7376598172 + - -1.2730910688 + - -1.3115663148 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.312183908283751 + value: -12.37037780281999 class: ThermoData xyz_dict: coords: @@ -117,6 +1404,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.84934909880493 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.373542 + - -0.060496 + - 0.307555 + - - 0.800298 + - 1.173639 + - -0.205955 + - - -0.655515 + - 1.286087 + - 0.226757 + - - -1.447512 + - 0.063744 + - -0.231389 + - - -0.766032 + - -1.223499 + - 0.226724 + - - 0.69403 + - -1.239448 + - -0.205987 + - - 2.359814 + - -0.103927 + - 0.096233 + - - 0.845648 + - 1.223034 + - -1.309099 + - - 1.377271 + - 2.015116 + - 0.182285 + - - -1.092432 + - 2.201121 + - -0.179526 + - - -0.691453 + - 1.359014 + - 1.317412 + - - -2.472593 + - 0.108882 + - 0.142457 + - - -1.509321 + - 0.06648 + - -1.325664 + - - -1.281693 + - -2.096573 + - -0.179582 + - - -0.808243 + - -1.293013 + - 1.317377 + - - 1.194798 + - -2.128397 + - 0.182231 + - - 0.734863 + - -1.292609 + - -1.309131 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index 6cb300224d..3c20d3b642 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -1,19 +1,525 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 C u0 p0 c0 {2,D} {4,S} {5,S} 2 C u0 p0 c0 {1,D} {3,D} 3 C u0 p1 c0 {2,D} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 132.34721569261924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1177392816 + - -1.0483e-06 + - -2.2934e-06 + - - -0.199783668 + - 4.4488e-06 + - 1.24399e-05 + - - -1.4788909668 + - -1.9305e-06 + - -6.9973e-06 + - - 1.6828114961 + - 0.9265745886 + - -9.4479e-06 + - - 1.6828006233 + - -0.9265834084 + - -9.4473e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 134.500036825749 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1177392816 + - -1.0483e-06 + - -2.2934e-06 + - - -0.199783668 + - 4.4488e-06 + - 1.24399e-05 + - - -1.4788909668 + - -1.9305e-06 + - -6.9973e-06 + - - 1.6828114961 + - 0.9265745886 + - -9.4479e-06 + - - 1.6828006233 + - -0.9265834084 + - -9.4473e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 133.43721529248145 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1177392816 + - -1.0483e-06 + - -2.2934e-06 + - - -0.199783668 + - 4.4488e-06 + - 1.24399e-05 + - - -1.4788909668 + - -1.9305e-06 + - -6.9973e-06 + - - 1.6828114961 + - 0.9265745886 + - -9.4479e-06 + - - 1.6828006233 + - -0.9265834084 + - -9.4473e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 133.508752520074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1177392816 + - -1.0483e-06 + - -2.2934e-06 + - - -0.199783668 + - 4.4488e-06 + - 1.24399e-05 + - - -1.4788909668 + - -1.9305e-06 + - -6.9973e-06 + - - 1.6828114961 + - 0.9265745886 + - -9.4479e-06 + - - 1.6828006233 + - -0.9265834084 + - -9.4473e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 140.39871467600767 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.119928 + - -3.0e-06 + - -4.0e-06 + - - -0.205808 + - 0.0 + - -2.0e-06 + - - -1.494981 + - 3.0e-06 + - 2.0e-06 + - - 1.692771 + - 0.935717 + - -5.0e-06 + - - 1.692767 + - -0.935725 + - -5.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 140.6933152252569 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.117 + - -3.0e-06 + - -4.0e-06 + - - -0.200091 + - 0.0 + - -1.0e-06 + - - -1.479094 + - 3.0e-06 + - 1.0e-06 + - - 1.683433 + - 0.927207 + - -6.0e-06 + - - 1.683429 + - -0.927214 + - -6.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 139.74105352423507 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.116956 + - -3.0e-06 + - -4.0e-06 + - - -0.203341 + - 0.0 + - -1.0e-06 + - - -1.483557 + - 3.0e-06 + - 2.0e-06 + - - 1.687311 + - 0.925316 + - -6.0e-06 + - - 1.687307 + - -0.925324 + - -6.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 127.55165040612187 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.112597 + - -3.0e-06 + - -4.0e-06 + - - -0.191339 + - 0.0 + - -1.0e-06 + - - -1.469674 + - 3.0e-06 + - 2.0e-06 + - - 1.676548 + - 0.916221 + - -6.0e-06 + - - 1.676544 + - -0.916228 + - -6.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 126.513745652098 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.118211 + - -3.0e-06 + - -4.0e-06 + - - -0.204697 + - 0.0 + - -1.0e-06 + - - -1.489536 + - 3.0e-06 + - 2.0e-06 + - - 1.690351 + - 0.926283 + - -6.0e-06 + - - 1.690347 + - -0.926291 + - -6.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 130.45154741454948 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.115853 + - -3.0e-06 + - -4.0e-06 + - - -0.205645 + - 0.0 + - -1.0e-06 + - - -1.491699 + - 3.0e-06 + - 2.0e-06 + - - 1.693086 + - 0.924388 + - -6.0e-06 + - - 1.693082 + - -0.924396 + - -6.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 128.01814527668654 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.115853 + - -3.0e-06 + - -4.0e-06 + - - -0.205645 + - 0.0 + - -1.0e-06 + - - -1.491699 + - 3.0e-06 + - 2.0e-06 + - - 1.693086 + - 0.924388 + - -6.0e-06 + - - 1.693082 + - -0.924396 + - -6.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 127.12778282217113 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.118216 + - -3.0e-06 + - -3.0e-06 + - - -0.204691 + - -0.0 + - 5.0e-06 + - - -1.489537 + - 4.0e-06 + - -4.0e-06 + - - 1.690345 + - 0.926288 + - -7.0e-06 + - - 1.690343 + - -0.926295 + - -7.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 137.19191426399075 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.117715235 + - -9.709e-07 + - -2.6727e-06 + - - -0.1997422716 + - 4.1227e-06 + - 1.46294e-05 + - - -1.478943483 + - -1.789e-06 + - -8.233e-06 + - - 1.6829165981 + - 0.9264968075 + - -1.11713e-05 + - - 1.6829065196 + - -0.9265049844 + - -1.11707e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 131.7019774430201 + value: 134.1892900285646 class: ThermoData xyz_dict: coords: @@ -46,6 +552,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 142.3663233129205 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.117 + - -3.0e-06 + - -4.0e-06 + - - -0.200091 + - 0.0 + - -1.0e-06 + - - -1.479094 + - 3.0e-06 + - 1.0e-06 + - - 1.683433 + - 0.927207 + - -6.0e-06 + - - 1.683429 + - -0.927214 + - -6.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index f7de625d2a..70a63f738b 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -13,13 +13,531 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.791547797745075 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9644557292 + - -0.0384235024 + - 0.0671663318 + - - 0.6749844989 + - 0.749891151 + - -0.0848309602 + - - -0.5565885461 + - -0.1359338916 + - -0.0163146257 + - - -1.7416457959 + - 0.5329742181 + - 0.0610308391 + - - -0.5042447363 + - -1.348299226 + - -0.0350028593 + - - 2.0385056165 + - -0.8057370878 + - -0.7011143165 + - - 1.9993630263 + - -0.541462946 + - 1.0326220347 + - - 2.8279416827 + - 0.621898307 + - -0.011703781 + - - 0.6506003054 + - 1.2696303281 + - -1.0473462615 + - - 0.5934389986 + - 1.5237940964 + - 0.6831373403 + - - -2.5932785743 + - -0.000450296 + - 0.0561854682 + - - -1.7882026854 + - 1.5346993378 + - 0.0449020413 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.07177490058621 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9644557292 + - -0.0384235024 + - 0.0671663318 + - - 0.6749844989 + - 0.749891151 + - -0.0848309602 + - - -0.5565885461 + - -0.1359338916 + - -0.0163146257 + - - -1.7416457959 + - 0.5329742181 + - 0.0610308391 + - - -0.5042447363 + - -1.348299226 + - -0.0350028593 + - - 2.0385056165 + - -0.8057370878 + - -0.7011143165 + - - 1.9993630263 + - -0.541462946 + - 1.0326220347 + - - 2.8279416827 + - 0.621898307 + - -0.011703781 + - - 0.6506003054 + - 1.2696303281 + - -1.0473462615 + - - 0.5934389986 + - 1.5237940964 + - 0.6831373403 + - - -2.5932785743 + - -0.000450296 + - 0.0561854682 + - - -1.7882026854 + - 1.5346993378 + - 0.0449020413 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.10221374812688 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9644557292 + - -0.0384235024 + - 0.0671663318 + - - 0.6749844989 + - 0.749891151 + - -0.0848309602 + - - -0.5565885461 + - -0.1359338916 + - -0.0163146257 + - - -1.7416457959 + - 0.5329742181 + - 0.0610308391 + - - -0.5042447363 + - -1.348299226 + - -0.0350028593 + - - 2.0385056165 + - -0.8057370878 + - -0.7011143165 + - - 1.9993630263 + - -0.541462946 + - 1.0326220347 + - - 2.8279416827 + - 0.621898307 + - -0.011703781 + - - 0.6506003054 + - 1.2696303281 + - -1.0473462615 + - - 0.5934389986 + - 1.5237940964 + - 0.6831373403 + - - -2.5932785743 + - -0.000450296 + - 0.0561854682 + - - -1.7882026854 + - 1.5346993378 + - 0.0449020413 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.77462628005087 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9644557292 + - -0.0384235024 + - 0.0671663318 + - - 0.6749844989 + - 0.749891151 + - -0.0848309602 + - - -0.5565885461 + - -0.1359338916 + - -0.0163146257 + - - -1.7416457959 + - 0.5329742181 + - 0.0610308391 + - - -0.5042447363 + - -1.348299226 + - -0.0350028593 + - - 2.0385056165 + - -0.8057370878 + - -0.7011143165 + - - 1.9993630263 + - -0.541462946 + - 1.0326220347 + - - 2.8279416827 + - 0.621898307 + - -0.011703781 + - - 0.6506003054 + - 1.2696303281 + - -1.0473462615 + - - 0.5934389986 + - 1.5237940964 + - 0.6831373403 + - - -2.5932785743 + - -0.000450296 + - 0.0561854682 + - - -1.7882026854 + - 1.5346993378 + - 0.0449020413 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.524202648978466 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.970607 + - -0.041243 + - 0.032806 + - - 0.674918 + - 0.749302 + - -0.037988 + - - -0.562012 + - -0.138017 + - 0.043585 + - - -1.748274 + - 0.532014 + - -0.021136 + - - -0.504745 + - -1.343601 + - 0.157257 + - - 2.030833 + - -0.767138 + - -0.789792 + - - 2.030198 + - -0.609971 + - 0.970967 + - - 2.840102 + - 0.628881 + - -0.026834 + - - 0.618523 + - 1.330388 + - -0.974645 + - - 0.61958 + - 1.488805 + - 0.779511 + - - -2.605277 + - -0.002119 + - 0.029543 + - - -1.799122 + - 1.535281 + - -0.114544 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.82742600555079 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.966195 + - -0.032849 + - 0.106424 + - - 0.676491 + - 0.750262 + - -0.129509 + - - -0.565895 + - -0.140189 + - -0.090919 + - - -1.740393 + - 0.522817 + - 0.137974 + - - -0.524488 + - -1.343549 + - -0.261329 + - - 2.031485 + - -0.87203 + - -0.586726 + - - 1.997704 + - -0.441521 + - 1.119015 + - - 2.839757 + - 0.608798 + - -0.031169 + - - 0.698808 + - 1.226033 + - -1.117901 + - - 0.570841 + - 1.561755 + - 0.598652 + - - -2.599569 + - -0.001069 + - 0.086448 + - - -1.785607 + - 1.524122 + - 0.21777 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.37716552737922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.963149271 + - -0.0379415295 + - 0.075012974 + - - 0.674979639 + - 0.748886616 + - -0.0946435877 + - - -0.5568813964 + - -0.1365648352 + - -0.0185578357 + - - -1.7401548989 + - 0.5341399381 + - 0.0677093804 + - - -0.5045136046 + - -1.348281979 + - -0.0389930671 + - - 2.0361791313 + - -0.8206494973 + - -0.6776094365 + - - 1.9960130984 + - -0.5217835694 + - 1.0503659729 + - - 2.8280741979 + - 0.6190145584 + - -0.0157832615 + - - 0.6554757567 + - 1.2527581265 + - -1.0657408593 + - - 0.5910749546 + - 1.5349785054 + - 0.6605197234 + - - -2.5917794258 + - 0.00100455 + - 0.0656715833 + - - -1.7853296657 + - 1.5356720838 + - 0.0496858484 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -64.59833933791883 + value: -62.560464516680796 class: ThermoData xyz_dict: coords: @@ -87,6 +605,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.838245727446036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.981936 + - 0.03587 + - 0.063421 + - - 0.650409 + - 0.759736 + - -0.022344 + - - -0.540949 + - -0.172452 + - 0.133692 + - - -1.754256 + - 0.440081 + - 0.062696 + - - -0.433766 + - -1.365943 + - 0.307669 + - - 2.061299 + - -0.723897 + - -0.71327 + - - 2.088574 + - -0.467966 + - 1.023408 + - - 2.806087 + - 0.740608 + - -0.053376 + - - 0.552562 + - 1.277284 + - -0.981497 + - - 0.579724 + - 1.532336 + - 0.749339 + - - -2.581463 + - -0.120481 + - 0.158219 + - - -1.844827 + - 1.427403 + - -0.081232 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index 5cca5e68f4..bf01c681b6 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -12,13 +12,841 @@ adjacency_list: | 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.143620946483484 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2652093736 + - -0.25990258 + - -1.2614e-06 + - - -4.56e-08 + - 0.5889218925 + - 1.7768e-06 + - - -1.2652095286 + - -0.2599025422 + - 2.2054e-06 + - - 1.3012448782 + - -0.905062343 + - -0.8804812609 + - - 1.3017518112 + - -0.9043183512 + - 0.8810018816 + - - 2.1648078083 + - 0.3567751882 + - -0.0005207417 + - - 1.28764e-05 + - 1.2452561852 + - 0.8741521712 + - - -1.25767e-05 + - 1.2452548352 + - -0.874149832 + - - -2.1648083322 + - 0.3567747579 + - 0.0003108347 + - - -1.3016404213 + - -0.9044541357 + - -0.880906314 + - - -1.30135484 + - -0.904926758 + - 0.8805769368 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.291136885092495 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2652093736 + - -0.25990258 + - -1.2614e-06 + - - -4.56e-08 + - 0.5889218925 + - 1.7768e-06 + - - -1.2652095286 + - -0.2599025422 + - 2.2054e-06 + - - 1.3012448782 + - -0.905062343 + - -0.8804812609 + - - 1.3017518112 + - -0.9043183512 + - 0.8810018816 + - - 2.1648078083 + - 0.3567751882 + - -0.0005207417 + - - 1.28764e-05 + - 1.2452561852 + - 0.8741521712 + - - -1.25767e-05 + - 1.2452548352 + - -0.874149832 + - - -2.1648083322 + - 0.3567747579 + - 0.0003108347 + - - -1.3016404213 + - -0.9044541357 + - -0.880906314 + - - -1.30135484 + - -0.904926758 + - 0.8805769368 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.38601735554653 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2652093736 + - -0.25990258 + - -1.2614e-06 + - - -4.56e-08 + - 0.5889218925 + - 1.7768e-06 + - - -1.2652095286 + - -0.2599025422 + - 2.2054e-06 + - - 1.3012448782 + - -0.905062343 + - -0.8804812609 + - - 1.3017518112 + - -0.9043183512 + - 0.8810018816 + - - 2.1648078083 + - 0.3567751882 + - -0.0005207417 + - - 1.28764e-05 + - 1.2452561852 + - 0.8741521712 + - - -1.25767e-05 + - 1.2452548352 + - -0.874149832 + - - -2.1648083322 + - 0.3567747579 + - 0.0003108347 + - - -1.3016404213 + - -0.9044541357 + - -0.880906314 + - - -1.30135484 + - -0.904926758 + - 0.8805769368 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.144317263312114 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2652093736 + - -0.25990258 + - -1.2614e-06 + - - -4.56e-08 + - 0.5889218925 + - 1.7768e-06 + - - -1.2652095286 + - -0.2599025422 + - 2.2054e-06 + - - 1.3012448782 + - -0.905062343 + - -0.8804812609 + - - 1.3017518112 + - -0.9043183512 + - 0.8810018816 + - - 2.1648078083 + - 0.3567751882 + - -0.0005207417 + - - 1.28764e-05 + - 1.2452561852 + - 0.8741521712 + - - -1.25767e-05 + - 1.2452548352 + - -0.874149832 + - - -2.1648083322 + - 0.3567747579 + - 0.0003108347 + - - -1.3016404213 + - -0.9044541357 + - -0.880906314 + - - -1.30135484 + - -0.904926758 + - 0.8805769368 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.509611367092248 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.272937 + - -0.259501 + - -6.7e-05 + - - 0.0 + - 0.581032 + - -2.7e-05 + - - -1.272937 + - -0.259501 + - 8.3e-05 + - - 1.31947 + - -0.910287 + - -0.88804 + - - 1.319571 + - -0.910217 + - 0.887952 + - - 2.175263 + - 0.370367 + - -0.000143 + - - 5.2e-05 + - 1.246367 + - 0.879825 + - - -5.2e-05 + - 1.246293 + - -0.879935 + - - -2.175263 + - 0.370367 + - 0.000108 + - - -1.319572 + - -0.910291 + - -0.887882 + - - -1.319469 + - -0.910214 + - 0.88811 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.37984324484666 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.267722 + - -0.259869 + - -6.8e-05 + - - 0.0 + - 0.584768 + - -2.7e-05 + - - -1.267722 + - -0.259869 + - 8.5e-05 + - - 1.307616 + - -0.904467 + - -0.881503 + - - 1.307712 + - -0.904409 + - 0.881404 + - - 2.164296 + - 0.362304 + - -0.000138 + - - 5.2e-05 + - 1.241302 + - 0.874482 + - - -5.2e-05 + - 1.241229 + - -0.87459 + - - -2.164296 + - 0.362304 + - 0.000102 + - - -1.307712 + - -0.904483 + - -0.881334 + - - -1.307616 + - -0.904394 + - 0.881573 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.366624230994795 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.271079 + - -0.260173 + - -6.3e-05 + - - 0.0 + - 0.585075 + - -2.6e-05 + - - -1.271079 + - -0.260174 + - 7.9e-05 + - - 1.312667 + - -0.905189 + - -0.881387 + - - 1.312786 + - -0.905086 + - 0.881331 + - - 2.167758 + - 0.362508 + - -0.000159 + - - 4.9e-05 + - 1.242647 + - 0.874445 + - - -4.9e-05 + - 1.242576 + - -0.874552 + - - -2.167757 + - 0.362507 + - 0.000122 + - - -1.312784 + - -0.905161 + - -0.88126 + - - -1.312668 + - -0.905115 + - 0.881457 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.33899743375721 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.274551 + - -0.265287 + - -6.7e-05 + - - 0.0 + - 0.60056 + - -2.7e-05 + - - -1.274551 + - -0.265288 + - 8.4e-05 + - - 1.301632 + - -0.901513 + - -0.878497 + - - 1.301736 + - -0.90144 + - 0.878413 + - - 2.166976 + - 0.350918 + - -0.000145 + - - 5.2e-05 + - 1.244287 + - 0.87336 + - - -5.2e-05 + - 1.244215 + - -0.873467 + - - -2.166976 + - 0.350917 + - 0.000111 + - - -1.301736 + - -0.901513 + - -0.878344 + - - -1.301632 + - -0.901441 + - 0.878567 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.991275365397456 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.277199 + - -0.260857 + - -6.9e-05 + - - 0.0 + - 0.584171 + - -2.7e-05 + - - -1.277199 + - -0.260858 + - 8.6e-05 + - - 1.322878 + - -0.906612 + - -0.882832 + - - 1.322968 + - -0.906563 + - 0.882726 + - - 2.173327 + - 0.365875 + - -0.000131 + - - 5.3e-05 + - 1.243318 + - 0.875473 + - - -5.3e-05 + - 1.243243 + - -0.875584 + - - -2.173327 + - 0.365874 + - 0.0001 + - - -1.32297 + - -0.906634 + - -0.882657 + - - -1.322875 + - -0.906541 + - 0.882901 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.047098953932647 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.276281 + - -0.260685 + - -6.8e-05 + - - 0.0 + - 0.585314 + - -2.7e-05 + - - -1.27628 + - -0.260685 + - 8.5e-05 + - - 1.321185 + - -0.907893 + - -0.883362 + - - 1.321278 + - -0.907838 + - 0.883261 + - - 2.174368 + - 0.365224 + - -0.000135 + - - 5.3e-05 + - 1.245781 + - 0.876222 + - - -5.3e-05 + - 1.245706 + - -0.876333 + - - -2.174367 + - 0.365224 + - 0.000102 + - - -1.321279 + - -0.90791 + - -0.883192 + - - -1.321183 + - -0.907821 + - 0.883432 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.29202838390969 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.276281 + - -0.260685 + - -6.8e-05 + - - 0.0 + - 0.585314 + - -2.7e-05 + - - -1.27628 + - -0.260685 + - 8.5e-05 + - - 1.321185 + - -0.907893 + - -0.883362 + - - 1.321278 + - -0.907838 + - 0.883261 + - - 2.174368 + - 0.365224 + - -0.000135 + - - 5.3e-05 + - 1.245781 + - 0.876222 + - - -5.3e-05 + - 1.245706 + - -0.876333 + - - -2.174367 + - 0.365224 + - 0.000102 + - - -1.321279 + - -0.90791 + - -0.883192 + - - -1.321183 + - -0.907821 + - 0.883432 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.323583119920798 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2655209351 + - -0.2598409253 + - -1.345e-06 + - - -4.02e-08 + - 0.588665888 + - 1.7742e-06 + - - -1.2655210786 + - -0.2598408939 + - 2.2832e-06 + - - 1.3019487756 + - -0.9050164595 + - -0.8804580231 + - - 1.3024682572 + - -0.9042540398 + - 0.8809912069 + - - 2.1647458229 + - 0.3573549872 + - -0.0005334774 + - - 1.33181e-05 + - 1.2449642739 + - 0.8741914272 + - - -1.3074e-05 + - 1.2449629354 + - -0.8741890717 + - - -2.1647463108 + - 0.3573545939 + - 0.000320791 + - - -1.30235562 + - -0.9043918975 + - -0.8808942388 + - - -1.3020600672 + - -0.9048788069 + - 0.8805551113 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.761436500942605 + value: -24.920251074300847 class: ThermoData xyz_dict: coords: @@ -81,6 +909,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.4461937345024 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.267722 + - -0.259869 + - -6.8e-05 + - - 0.0 + - 0.584768 + - -2.7e-05 + - - -1.267722 + - -0.259869 + - 8.5e-05 + - - 1.307616 + - -0.904467 + - -0.881503 + - - 1.307712 + - -0.904409 + - 0.881404 + - - 2.164296 + - 0.362304 + - -0.000138 + - - 5.2e-05 + - 1.241302 + - 0.874482 + - - -5.2e-05 + - 1.241229 + - -0.87459 + - - -2.164296 + - 0.362304 + - 0.000102 + - - -1.307712 + - -0.904483 + - -0.881334 + - - -1.307616 + - -0.904394 + - 0.881573 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index 9a5d4cb040..40326c87b2 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -10,13 +10,426 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.918687255380004 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2278543457 + - -0.1619407523 + - 1.058e-07 + - - -0.1350853073 + - 0.4559337079 + - 3.5498e-06 + - - -1.2727201371 + - -0.2219535597 + - -8.55e-08 + - - 1.1673312239 + - -1.2504053852 + - 0.0001124321 + - - 1.7986439299 + - 0.1511969531 + - 0.8768777776 + - - 1.7985494706 + - 0.1510174079 + - -0.8770042802 + - - -0.1719868635 + - 1.5419980256 + - -1.6858e-06 + - - -2.2310925365 + - 0.2803712323 + - -7.7335e-06 + - - -1.2817386326 + - -1.3064146094 + - 2.0694e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.859705672063048 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2278543457 + - -0.1619407523 + - 1.058e-07 + - - -0.1350853073 + - 0.4559337079 + - 3.5498e-06 + - - -1.2727201371 + - -0.2219535597 + - -8.55e-08 + - - 1.1673312239 + - -1.2504053852 + - 0.0001124321 + - - 1.7986439299 + - 0.1511969531 + - 0.8768777776 + - - 1.7985494706 + - 0.1510174079 + - -0.8770042802 + - - -0.1719868635 + - 1.5419980256 + - -1.6858e-06 + - - -2.2310925365 + - 0.2803712323 + - -7.7335e-06 + - - -1.2817386326 + - -1.3064146094 + - 2.0694e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.755937603912764 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2278543457 + - -0.1619407523 + - 1.058e-07 + - - -0.1350853073 + - 0.4559337079 + - 3.5498e-06 + - - -1.2727201371 + - -0.2219535597 + - -8.55e-08 + - - 1.1673312239 + - -1.2504053852 + - 0.0001124321 + - - 1.7986439299 + - 0.1511969531 + - 0.8768777776 + - - 1.7985494706 + - 0.1510174079 + - -0.8770042802 + - - -0.1719868635 + - 1.5419980256 + - -1.6858e-06 + - - -2.2310925365 + - 0.2803712323 + - -7.7335e-06 + - - -1.2817386326 + - -1.3064146094 + - 2.0694e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.925933267098184 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2278543457 + - -0.1619407523 + - 1.058e-07 + - - -0.1350853073 + - 0.4559337079 + - 3.5498e-06 + - - -1.2727201371 + - -0.2219535597 + - -8.55e-08 + - - 1.1673312239 + - -1.2504053852 + - 0.0001124321 + - - 1.7986439299 + - 0.1511969531 + - 0.8768777776 + - - 1.7985494706 + - 0.1510174079 + - -0.8770042802 + - - -0.1719868635 + - 1.5419980256 + - -1.6858e-06 + - - -2.2310925365 + - 0.2803712323 + - -7.7335e-06 + - - -1.2817386326 + - -1.3064146094 + - 2.0694e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.383665591172614 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.23326 + - -0.161857 + - -6.0e-06 + - - -0.133739 + - 0.451036 + - -2.1e-05 + - - -1.282899 + - -0.223974 + - 1.7e-05 + - - 1.185652 + - -1.260693 + - 4.2e-05 + - - 1.808597 + - 0.158088 + - 0.883903 + - - 1.808581 + - 0.15801 + - -0.883955 + - - -0.169579 + - 1.547678 + - -6.7e-05 + - - -2.24717 + - 0.290304 + - 4.0e-06 + - - -1.302948 + - -1.31879 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.302482723228186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.232773 + - -0.161574 + - -5.0e-06 + - - -0.136188 + - 0.452625 + - -1.5e-05 + - - -1.281189 + - -0.222807 + - 1.3e-05 + - - 1.182966 + - -1.252985 + - 5.8e-05 + - - 1.80619 + - 0.15482 + - 0.878469 + - - 1.806156 + - 0.15472 + - -0.878538 + - - -0.169565 + - 1.540969 + - -5.1e-05 + - - -2.240218 + - 0.282846 + - 1.0e-06 + - - -1.30117 + - -1.308812 + - 5.0e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.363524029592534 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2278643213 + - -0.1619595667 + - 9.33e-08 + - - -0.1351270898 + - 0.4558688975 + - 3.3817e-06 + - - -1.2726161219 + - -0.2218819425 + - -9.06e-08 + - - 1.1672607475 + - -1.2504172327 + - 0.0001062711 + - - 1.7985180261 + - 0.1512359504 + - 0.876962965 + - - 1.7984287062 + - 0.1510662718 + - -0.8770825624 + - - -0.1718262641 + - 1.5419539466 + - -1.6331e-06 + - - -2.2310503629 + - 0.2802993858 + - -7.31e-06 + - - -1.2820575104 + - -1.3063026515 + - 1.9628e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.211255187015893 + value: 5.9347598130133 class: ThermoData xyz_dict: coords: @@ -69,6 +482,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.549200524371255 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.22831 + - -0.16217 + - -6.0e-06 + - - -0.13454 + - 0.451707 + - -2.0e-05 + - - -1.273917 + - -0.222194 + - 1.7e-05 + - - 1.174861 + - -1.251561 + - 4.2e-05 + - - 1.797544 + - 0.154659 + - 0.877684 + - - 1.797527 + - 0.154582 + - -0.877735 + - - -0.168906 + - 1.538168 + - -6.6e-05 + - - -2.231242 + - 0.283628 + - 4.0e-06 + - - -1.289881 + - -1.307017 + - 6.3e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index 4e7986323a..13603ce2a5 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -11,13 +11,845 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.25426621230943 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4297034002 + - -0.5019173161 + - 8.8876e-05 + - - 0.5444441521 + - 0.7315177611 + - -0.000142238 + - - -0.9264651535 + - 0.4221309229 + - 0.000159555 + - - -1.3889027516 + - -0.6878619269 + - -0.0001049424 + - - 1.235899333 + - -1.1170125024 + - 0.8778773913 + - - 1.2343637476 + - -1.1184113638 + - -0.8763680537 + - - 2.4824225145 + - -0.2211050314 + - -0.0010307326 + - - 0.7342044634 + - 1.3711453311 + - -0.8694541545 + - - 0.7345701253 + - 1.3717885821 + - 0.8686012043 + - - -1.5963325633 + - 1.3061021924 + - 0.0005767267 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.96544064250193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4297034002 + - -0.5019173161 + - 8.8876e-05 + - - 0.5444441521 + - 0.7315177611 + - -0.000142238 + - - -0.9264651535 + - 0.4221309229 + - 0.000159555 + - - -1.3889027516 + - -0.6878619269 + - -0.0001049424 + - - 1.235899333 + - -1.1170125024 + - 0.8778773913 + - - 1.2343637476 + - -1.1184113638 + - -0.8763680537 + - - 2.4824225145 + - -0.2211050314 + - -0.0010307326 + - - 0.7342044634 + - 1.3711453311 + - -0.8694541545 + - - 0.7345701253 + - 1.3717885821 + - 0.8686012043 + - - -1.5963325633 + - 1.3061021924 + - 0.0005767267 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.91412840677475 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4297034002 + - -0.5019173161 + - 8.8876e-05 + - - 0.5444441521 + - 0.7315177611 + - -0.000142238 + - - -0.9264651535 + - 0.4221309229 + - 0.000159555 + - - -1.3889027516 + - -0.6878619269 + - -0.0001049424 + - - 1.235899333 + - -1.1170125024 + - 0.8778773913 + - - 1.2343637476 + - -1.1184113638 + - -0.8763680537 + - - 2.4824225145 + - -0.2211050314 + - -0.0010307326 + - - 0.7342044634 + - 1.3711453311 + - -0.8694541545 + - - 0.7345701253 + - 1.3717885821 + - 0.8686012043 + - - -1.5963325633 + - 1.3061021924 + - 0.0005767267 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.67855656109267 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4297034002 + - -0.5019173161 + - 8.8876e-05 + - - 0.5444441521 + - 0.7315177611 + - -0.000142238 + - - -0.9264651535 + - 0.4221309229 + - 0.000159555 + - - -1.3889027516 + - -0.6878619269 + - -0.0001049424 + - - 1.235899333 + - -1.1170125024 + - 0.8778773913 + - - 1.2343637476 + - -1.1184113638 + - -0.8763680537 + - - 2.4824225145 + - -0.2211050314 + - -0.0010307326 + - - 0.7342044634 + - 1.3711453311 + - -0.8694541545 + - - 0.7345701253 + - 1.3717885821 + - 0.8686012043 + - - -1.5963325633 + - 1.3061021924 + - 0.0005767267 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.41227291484048 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.432983 + - -0.502443 + - -3.0e-06 + - - 0.541799 + - 0.728346 + - -0.000231 + - - -0.932971 + - 0.418517 + - 0.000313 + - - -1.399271 + - -0.688739 + - 0.000868 + - - 1.24119 + - -1.125512 + - 0.885099 + - - 1.240679 + - -1.126212 + - -0.8845 + - - 2.494793 + - -0.218804 + - -0.000421 + - - 0.733032 + - 1.37597 + - -0.875248 + - - 0.733536 + - 1.376662 + - 0.874163 + - - -1.601863 + - 1.318592 + - 0.000164 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.349726705950104 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.433875 + - -0.502468 + - -2.0e-06 + - - 0.540568 + - 0.724312 + - -0.000229 + - - -0.931546 + - 0.421315 + - 0.00031 + - - -1.406378 + - -0.680294 + - 0.000875 + - - 1.246251 + - -1.119665 + - 0.878515 + - - 1.245749 + - -1.120355 + - -0.877927 + - - 2.484683 + - -0.212366 + - -0.000417 + - - 0.730483 + - 1.364871 + - -0.869538 + - - 0.730979 + - 1.365554 + - 0.868467 + - - -1.590756 + - 1.315472 + - 0.00015 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.37059764406565 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.435901 + - -0.50371 + - 0.0 + - - 0.539854 + - 0.724892 + - -0.000228 + - - -0.933888 + - 0.422159 + - 0.000308 + - - -1.410725 + - -0.68291 + - 0.000859 + - - 1.248518 + - -1.121533 + - 0.878232 + - - 1.248011 + - -1.122227 + - -0.877636 + - - 2.487052 + - -0.21405 + - -0.000417 + - - 0.730454 + - 1.367628 + - -0.869084 + - - 0.730949 + - 1.368313 + - 0.868012 + - - -1.592219 + - 1.317816 + - 0.000158 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.00276145607861 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.420971 + - -0.50042 + - -6.0e-06 + - - 0.545197 + - 0.7583 + - -0.000241 + - - -0.924502 + - 0.419427 + - 0.000314 + - - -1.36416 + - -0.706604 + - 0.000876 + - - 1.213821 + - -1.103588 + - 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1.318437 + - 0.000152 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.426554293560116 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.436599 + - -0.504867 + - -5.0e-06 + - - 0.540669 + - 0.730461 + - -0.000232 + - - -0.937801 + - 0.419575 + - 0.000316 + - - -1.406914 + - -0.689927 + - 0.000901 + - - 1.245244 + - -1.123881 + - 0.880307 + - - 1.244761 + - -1.124555 + - -0.879738 + - - 2.492069 + - -0.22025 + - -0.000404 + - - 0.733169 + - 1.375333 + - -0.870701 + - - 0.733669 + - 1.376015 + - 0.86962 + - - -1.597557 + - 1.318472 + - 0.00014 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.369661620361825 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.436599 + - -0.504867 + - -5.0e-06 + - - 0.540669 + - 0.730461 + - -0.000232 + - - -0.937801 + - 0.419575 + - 0.000316 + - - -1.406914 + - -0.689927 + - 0.000901 + - - 1.245244 + - -1.123881 + - 0.880307 + - - 1.244761 + - -1.124555 + - -0.879738 + - - 2.492069 + - -0.22025 + - -0.000404 + - - 0.733169 + - 1.375333 + - -0.870701 + - - 0.733669 + - 1.376015 + - 0.86962 + - - -1.597557 + - 1.318472 + - 0.00014 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.6324160673356 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.437648 + - -0.504741 + - -2.0e-06 + - - 0.540361 + - 0.728954 + - -0.00023 + - - -0.938673 + - 0.42183 + - 0.000309 + - - -1.411615 + - -0.686014 + - 0.000872 + - - 1.248851 + - -1.123698 + - 0.879254 + - - 1.248344 + - -1.12439 + - -0.87866 + - - 2.491656 + - -0.218513 + - -0.000418 + - - 0.733081 + - 1.371916 + - -0.870428 + - - 0.733575 + - 1.372597 + - 0.869356 + - - -1.599321 + - 1.318437 + - 0.000151 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.883309007854216 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4286110976 + - -0.5021444629 + - 8.92054e-05 + - - 0.544553288 + - 0.7322106143 + - -0.0001427595 + - - -0.9264903433 + - 0.4220317956 + - 0.0001605357 + - - -1.387699848 + - -0.6879444486 + - -0.0001055998 + - - 1.2339851326 + - -1.117088723 + - 0.877808354 + - - 1.2324302762 + - -1.118498004 + - -0.8762852841 + - - 2.4817656127 + - -0.2229476844 + - -0.0010424202 + - - 0.7348131947 + - 1.3713386596 + - -0.8696558398 + - - 0.7351802924 + - 1.3719842352 + - 0.8687999727 + - - -1.5966199781 + - 1.3061794234 + - 0.0005781267 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.44236628340281 + value: -44.130276723948406 class: ThermoData xyz_dict: coords: @@ -75,6 +907,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.21725351399183 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.433875 + - -0.502468 + - -2.0e-06 + - - 0.540568 + - 0.724312 + - -0.000229 + - - -0.931546 + - 0.421315 + - 0.00031 + - - -1.406378 + - -0.680294 + - 0.000875 + - - 1.246251 + - -1.119665 + - 0.878515 + - - 1.245749 + - -1.120355 + - -0.877927 + - - 2.484683 + - -0.212366 + - -0.000417 + - - 0.730483 + - 1.364871 + - -0.869538 + - - 0.730979 + - 1.365554 + - 0.868467 + - - -1.590756 + - 1.315472 + - 0.00015 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index 63c270f2ff..48a4b03a0b 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -12,13 +12,845 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.157218522143015 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2186561476 + - -0.2407013277 + - -0.0219834402 + - - -0.0808877942 + - 0.5556121723 + - 0.0289893259 + - - -1.2948405409 + - -0.2960900622 + - -0.0177463317 + - - 1.2736423548 + - -0.9437474168 + - 0.8110886219 + - - 2.0887834528 + - 0.4137587118 + - 0.0335827057 + - - 1.2860678749 + - -0.8152402605 + - -0.9469523674 + - - -0.0926997223 + - 1.1684122873 + - 0.9428211843 + - - -0.1066526894 + - 1.2832022295 + - -0.790469834 + - - -2.2730328932 + - 0.1381198242 + - -0.165895121 + - - -1.2336752529 + - -1.3574300702 + - 0.1802674863 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.57083370469449 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2186561476 + - -0.2407013277 + - -0.0219834402 + - - -0.0808877942 + - 0.5556121723 + - 0.0289893259 + - - -1.2948405409 + - -0.2960900622 + - -0.0177463317 + - - 1.2736423548 + - -0.9437474168 + - 0.8110886219 + - - 2.0887834528 + - 0.4137587118 + - 0.0335827057 + - - 1.2860678749 + - -0.8152402605 + - -0.9469523674 + - - -0.0926997223 + - 1.1684122873 + - 0.9428211843 + - - -0.1066526894 + - 1.2832022295 + - -0.790469834 + - - -2.2730328932 + - 0.1381198242 + - -0.165895121 + - - -1.2336752529 + - -1.3574300702 + - 0.1802674863 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.545497742666925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2186561476 + - -0.2407013277 + - -0.0219834402 + - - -0.0808877942 + - 0.5556121723 + - 0.0289893259 + - - -1.2948405409 + - -0.2960900622 + - -0.0177463317 + - - 1.2736423548 + - -0.9437474168 + - 0.8110886219 + - - 2.0887834528 + - 0.4137587118 + - 0.0335827057 + - - 1.2860678749 + - -0.8152402605 + - -0.9469523674 + - - -0.0926997223 + - 1.1684122873 + - 0.9428211843 + - - -0.1066526894 + - 1.2832022295 + - -0.790469834 + - - -2.2730328932 + - 0.1381198242 + - -0.165895121 + - - -1.2336752529 + - -1.3574300702 + - 0.1802674863 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.61713988813867 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2186561476 + - -0.2407013277 + - -0.0219834402 + - - -0.0808877942 + - 0.5556121723 + - 0.0289893259 + - - -1.2948405409 + - -0.2960900622 + - -0.0177463317 + - - 1.2736423548 + - -0.9437474168 + - 0.8110886219 + - - 2.0887834528 + - 0.4137587118 + - 0.0335827057 + - - 1.2860678749 + - -0.8152402605 + - -0.9469523674 + - - -0.0926997223 + - 1.1684122873 + - 0.9428211843 + - - -0.1066526894 + - 1.2832022295 + - -0.790469834 + - - -2.2730328932 + - 0.1381198242 + - -0.165895121 + - - -1.2336752529 + - -1.3574300702 + - 0.1802674863 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.08965793276782 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.225903 + - -0.239744 + - -0.030954 + - - -0.080586 + - 0.548424 + - 0.029368 + - - -1.302458 + - -0.299883 + - -0.025188 + - - 1.292926 + - -0.956293 + - 0.802849 + - - 2.099678 + - 0.425789 + - 0.028822 + - - 1.299692 + - -0.812041 + - -0.968407 + - - -0.091988 + - 1.157809 + - 0.957938 + - - -0.109131 + - 1.293739 + - -0.7866 + - - -2.283583 + - 0.144763 + - -0.208955 + - - -1.265091 + - -1.356667 + - 0.25483 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.22483762818437 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.234226 + - -0.211792 + - 0.04755 + - - -0.079533 + - 0.560564 + - -0.002649 + - - -1.281206 + - -0.301277 + - 0.116129 + - - 1.322151 + - -0.766702 + - 0.984097 + - - 2.091245 + - 0.45915 + - -0.026224 + - - 1.295118 + - -0.929805 + - -0.772387 + - - -0.084035 + - 1.313661 + - 0.800302 + - - -0.133775 + - 1.143716 + - -0.929589 + - - -2.26778 + - 0.091473 + - -0.090309 + - - -1.206041 + - -1.308098 + - 0.506787 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.5098753454683 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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- -0.1062243207 + - 1.2777527642 + - -0.7988498807 + - - -2.2747934669 + - 0.1391785188 + - -0.147589672 + - - -1.230473205 + - -1.3609852777 + - 0.1614541122 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.090669065812968 + value: 24.3690929822964 class: ThermoData xyz_dict: coords: @@ -76,6 +908,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.605270703455062 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.234226 + - -0.211792 + - 0.04755 + - - -0.079533 + - 0.560564 + - -0.002649 + - - -1.281206 + - -0.301277 + - 0.116129 + - - 1.322151 + - -0.766702 + - 0.984097 + - - 2.091245 + - 0.45915 + - -0.026224 + - - 1.295118 + - -0.929805 + - -0.772387 + - - -0.084035 + - 1.313661 + - 0.800302 + - - -0.133775 + - 1.143716 + - -0.929589 + - - -2.26778 + - 0.091473 + - -0.090309 + - - -1.206041 + - -1.308098 + - 0.506787 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index fc1d928812..b42f0f1876 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -11,13 +11,845 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.442592855739722 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.5002201455 + - 0.1003313123 + - 0.1475479502 + - - -0.1504987253 + - -0.0438156871 + - -0.4892430884 + - - 1.0350521114 + - 0.6151621044 + - 0.056391241 + - - 0.8219103564 + - -0.7822238632 + - 0.2477708775 + - - -1.3950489519 + - 0.3308578026 + - 1.2076805482 + - - -2.0712047229 + - -0.8238459099 + - 0.0501010388 + - - -2.0653948708 + - 0.901123697 + - -0.3322367544 + - - -0.147768052 + - -0.2717738831 + - -1.5523830144 + - - 0.934131946 + - 1.2211765332 + - 0.9512976606 + - - 1.8640023568 + - 0.8701862886 + - -0.5948031156 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.9863282163992 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.5002201455 + - 0.1003313123 + - 0.1475479502 + - - -0.1504987253 + - -0.0438156871 + - -0.4892430884 + - - 1.0350521114 + - 0.6151621044 + - 0.056391241 + - - 0.8219103564 + - -0.7822238632 + - 0.2477708775 + - - -1.3950489519 + - 0.3308578026 + - 1.2076805482 + - - -2.0712047229 + - -0.8238459099 + - 0.0501010388 + - - -2.0653948708 + - 0.901123697 + - -0.3322367544 + - - -0.147768052 + - -0.2717738831 + - -1.5523830144 + - - 0.934131946 + - 1.2211765332 + - 0.9512976606 + - - 1.8640023568 + - 0.8701862886 + - -0.5948031156 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.495087704581675 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.5002201455 + - 0.1003313123 + - 0.1475479502 + - - -0.1504987253 + - -0.0438156871 + - -0.4892430884 + - - 1.0350521114 + - 0.6151621044 + - 0.056391241 + - - 0.8219103564 + - -0.7822238632 + - 0.2477708775 + - - -1.3950489519 + - 0.3308578026 + - 1.2076805482 + - - -2.0712047229 + - -0.8238459099 + - 0.0501010388 + - - -2.0653948708 + - 0.901123697 + - -0.3322367544 + - - -0.147768052 + - -0.2717738831 + - -1.5523830144 + - - 0.934131946 + - 1.2211765332 + - 0.9512976606 + - - 1.8640023568 + - 0.8701862886 + - -0.5948031156 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.32272540304741 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.5002201455 + - 0.1003313123 + - 0.1475479502 + - - -0.1504987253 + - -0.0438156871 + - -0.4892430884 + - - 1.0350521114 + - 0.6151621044 + - 0.056391241 + - - 0.8219103564 + - -0.7822238632 + - 0.2477708775 + - - -1.3950489519 + - 0.3308578026 + - 1.2076805482 + - - -2.0712047229 + - -0.8238459099 + - 0.0501010388 + - - -2.0653948708 + - 0.901123697 + - -0.3322367544 + - - -0.147768052 + - -0.2717738831 + - -1.5523830144 + - - 0.934131946 + - 1.2211765332 + - 0.9512976606 + - - 1.8640023568 + - 0.8701862886 + - -0.5948031156 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.20670244105351 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.505328 + - 0.098623 + - 0.147744 + - - -0.148137 + - -0.046867 + - -0.483415 + - - 1.045847 + - 0.606967 + - 0.060681 + - - 0.819891 + - -0.772622 + - 0.244535 + - - -1.411968 + - 0.332417 + - 1.21797 + - - -2.077603 + - -0.835995 + - 0.049555 + - - -2.077291 + - 0.901636 + - -0.341318 + - - -0.15287 + - -0.268477 + - -1.560561 + - - 0.954117 + - 1.229722 + - 0.960291 + - - 1.878303 + - 0.871775 + - -0.603359 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.360001578589097 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.501473 + - 0.099457 + - 0.148287 + - - -0.149023 + - -0.044232 + - -0.483413 + - - 1.037693 + - 0.611826 + - 0.057016 + - - 0.823309 + - -0.777288 + - 0.244915 + - - -1.406421 + - 0.332243 + - 1.209418 + - - -2.070749 + - -0.826291 + - 0.048326 + - - -2.064799 + - 0.89886 + - -0.337309 + - - -0.150892 + - -0.268141 + - -1.548456 + - - 0.94394 + - 1.220177 + - 0.952745 + - - 1.863377 + - 0.870566 + - -0.599406 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.000637511073352 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.503673 + - 0.099809 + - 0.147741 + - - -0.150308 + - -0.041466 + - -0.485177 + - - 1.040094 + - 0.614685 + - 0.056403 + - - 0.828035 + - -0.7873 + - 0.248924 + - - -1.40913 + - 0.332927 + - 1.208852 + - - -2.072691 + - -0.826845 + - 0.048878 + - - -2.07077 + - 0.897966 + - -0.337131 + - - -0.151477 + - -0.267237 + - -1.549825 + - - 0.948464 + - 1.221915 + - 0.952594 + - - 1.866418 + - 0.872724 + - -0.599135 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.452133375035405 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.499605 + - 0.102629 + - 0.145836 + - - -0.151568 + - -0.049227 + - -0.505038 + - - 1.02939 + - 0.632274 + - 0.051746 + - - 0.831627 + - -0.810172 + - 0.281058 + - - -1.378433 + - 0.289712 + - 1.205123 + - - -2.083117 + - -0.802707 + - 0.027096 + - - -2.046536 + - 0.926385 + - -0.298839 + - - -0.143549 + - -0.290693 + - -1.549865 + - - 0.913183 + - 1.244869 + - 0.923119 + - - 1.853569 + - 0.874109 + - -0.588111 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.68275522261621 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.507291 + - 0.100447 + - 0.146878 + - - -0.149378 + - -0.041277 + - -0.488052 + - - 1.045345 + - 0.614274 + - 0.058116 + - - 0.826997 + - -0.788726 + - 0.249413 + - - -1.411929 + - 0.33333 + - 1.209706 + - - -2.074551 + - -0.829802 + - 0.051946 + - - -2.080494 + - 0.897595 + - -0.336468 + - - -0.149947 + - -0.266515 + - -1.554401 + - - 0.953401 + - 1.225168 + - 0.953842 + - - 1.87281 + - 0.872684 + - -0.598856 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.649802447979233 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.507774 + - 0.098841 + - 0.147721 + - - -0.148739 + - -0.044037 + - -0.486142 + - - 1.04594 + - 0.613242 + - 0.05812 + - - 0.828621 + - -0.785973 + - 0.247897 + - - -1.414259 + - 0.334111 + - 1.211498 + - - -2.079373 + - -0.830153 + - 0.051495 + - - -2.078664 + - 0.896907 + - -0.339284 + - - -0.151701 + - -0.266166 + - -1.555007 + - - 0.956903 + - 1.225298 + - 0.955324 + - - 1.874009 + - 0.87511 + - -0.599498 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.314923054590842 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.507774 + - 0.098841 + - 0.147721 + - - -0.148739 + - -0.044037 + - -0.486142 + - - 1.04594 + - 0.613242 + - 0.05812 + - - 0.828621 + - -0.785973 + - 0.247897 + - - -1.414259 + - 0.334111 + - 1.211498 + - - -2.079373 + - -0.830153 + - 0.051495 + - - -2.078664 + - 0.896907 + - -0.339284 + - - -0.151701 + - -0.266166 + - -1.555007 + - - 0.956903 + - 1.225298 + - 0.955324 + - - 1.874009 + - 0.87511 + - -0.599498 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.696538123354124 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.507293 + - 0.100442 + - 0.146882 + - - -0.149383 + - -0.041273 + - -0.488055 + - - 1.045349 + - 0.614273 + - 0.058113 + - - 0.827001 + - -0.788718 + - 0.24941 + - - -1.411927 + - 0.333323 + - 1.209711 + - - -2.07455 + - -0.829811 + - 0.051953 + - - -2.080506 + - 0.897589 + - -0.336455 + - - -0.149942 + - -0.266511 + - -1.554404 + - - 0.953404 + - 1.225175 + - 0.953834 + - - 1.872809 + - 0.872691 + - -0.598866 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.807643806828274 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.4997703278 + - 0.1006356516 + - 0.1474163841 + - - -0.1501645923 + - -0.0439579748 + - -0.4897478712 + - - 1.035281479 + - 0.6144218799 + - 0.0566368883 + - - 0.8209048995 + - -0.7820194397 + - 0.2480077502 + - - -1.3931345978 + - 0.3292230251 + - 1.207861725 + - - -2.0715500809 + - -0.8229909655 + - 0.0495788724 + - - -2.0650520713 + - 0.9026606785 + - -0.3301497702 + - - -0.1475862013 + - -0.2712925728 + - -1.5532396611 + - - 0.9337144461 + - 1.2219763897 + - 0.9506291356 + - - 1.864289956 + - 0.8699816219 + - -0.5945747105 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.54707425477537 + value: -22.23361448212584 class: ThermoData xyz_dict: coords: @@ -75,6 +907,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.58371496839226 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.501473 + - 0.099457 + - 0.148287 + - - -0.149023 + - -0.044232 + - -0.483413 + - - 1.037693 + - 0.611826 + - 0.057016 + - - 0.823309 + - -0.777288 + - 0.244915 + - - -1.406421 + - 0.332243 + - 1.209418 + - - -2.070749 + - -0.826291 + - 0.048326 + - - -2.064799 + - 0.89886 + - -0.337309 + - - -0.150892 + - -0.268141 + - -1.548456 + - - 0.94394 + - 1.220177 + - 0.952745 + - - 1.863377 + - 0.870566 + - -0.599406 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index e018d2b7cf..b1f73c5873 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -8,13 +8,650 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.120580781449235 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2390901184 + - -1.99869e-05 + - -2.32176e-05 + - - -0.2199611915 + - 0.000155129 + - -8.71927e-05 + - - -1.4176940777 + - -3.14496e-05 + - 1.84037e-05 + - - 1.6236207373 + - -0.0998973759 + - 1.014683267 + - - 1.6243685479 + - 0.9285702197 + - -0.4207388348 + - - 1.6238864414 + - -0.8291434755 + - -0.593443538 + - - -2.4804848217 + - -0.0001515233 + - 5.11454e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.095539193958 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2390901184 + - -1.99869e-05 + - -2.32176e-05 + - - -0.2199611915 + - 0.000155129 + - -8.71927e-05 + - - -1.4176940777 + - -3.14496e-05 + - 1.84037e-05 + - - 1.6236207373 + - -0.0998973759 + - 1.014683267 + - - 1.6243685479 + - 0.9285702197 + - -0.4207388348 + - - 1.6238864414 + - -0.8291434755 + - -0.593443538 + - - -2.4804848217 + - -0.0001515233 + - 5.11454e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.64935717657067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2390901184 + - -1.99869e-05 + - -2.32176e-05 + - - -0.2199611915 + - 0.000155129 + - -8.71927e-05 + - - -1.4176940777 + - -3.14496e-05 + - 1.84037e-05 + - - 1.6236207373 + - -0.0998973759 + - 1.014683267 + - - 1.6243685479 + - 0.9285702197 + - -0.4207388348 + - - 1.6238864414 + - -0.8291434755 + - -0.593443538 + - - -2.4804848217 + - -0.0001515233 + - 5.11454e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.79691623491209 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2390901184 + - -1.99869e-05 + - -2.32176e-05 + - - -0.2199611915 + - 0.000155129 + - -8.71927e-05 + - - -1.4176940777 + - -3.14496e-05 + - 1.84037e-05 + - - 1.6236207373 + - -0.0998973759 + - 1.014683267 + - - 1.6243685479 + - 0.9285702197 + - -0.4207388348 + - - 1.6238864414 + - -0.8291434755 + - -0.593443538 + - - -2.4804848217 + - -0.0001515233 + - 5.11454e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.62174413405963 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.241043 + - -0.000107 + - 0.000123 + - - -0.218507 + - -3.7e-05 + - 5.6e-05 + - - -1.427015 + - -6.0e-06 + - -2.9e-05 + - - 1.632653 + - -0.100673 + - 1.023196 + - - 1.632749 + - 0.93615 + - -0.424307 + - - 1.632634 + - -0.83586 + - -0.598478 + - - -2.500732 + - 1.5e-05 + - -0.000102 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.89602427523748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.237185 + - -9.6e-05 + - 0.000114 + - - -0.218229 + - -2.7e-05 + - 3.5e-05 + - - -1.415265 + - -6.0e-06 + - -2.3e-05 + - - 1.622493 + - -0.099963 + - 1.015779 + - - 1.62265 + - 0.929357 + - -0.421243 + - - 1.622536 + - -0.82979 + - -0.594124 + - - -2.478543 + - 8.0e-06 + - -8.0e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.95383220565934 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.235234 + - -0.000111 + - 0.000116 + - - -0.218862 + - -5.4e-05 + - 3.8e-05 + - - -1.418375 + - -8.0e-06 + - -2.5e-05 + - - 1.624979 + - -0.099887 + - 1.015148 + - - 1.6251 + - 0.928779 + - -0.420974 + - - 1.62504 + - -0.829271 + - -0.593763 + - - -2.48029 + - 3.5e-05 + - -8.1e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.74309025601023 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.240203 + - -0.000111 + - 0.000117 + - - -0.225681 + - -5.6e-05 + - 3.8e-05 + - - -1.414108 + - -6.0e-06 + - -2.5e-05 + - - 1.61889 + - -0.099474 + - 1.010932 + - - 1.619006 + - 0.924919 + - -0.419228 + - - 1.618955 + - -0.825825 + - -0.591295 + - - -2.46444 + - 3.6e-05 + - -7.9e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.15885210573478 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.236123 + - -0.000111 + - 0.000116 + - - -0.221105 + - -5.4e-05 + - 3.8e-05 + - - -1.422007 + - -7.0e-06 + - -2.5e-05 + - - 1.627893 + - -0.099993 + - 1.01624 + - - 1.628011 + - 0.929778 + - -0.421426 + - - 1.627948 + - -0.830165 + - -0.594402 + - - -2.484038 + - 3.4e-05 + - -8.1e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.21158028979304 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.233446 + - -0.000111 + - 0.000117 + - - -0.221518 + - -5.2e-05 + - 4.2e-05 + - - -1.422976 + - -7.0e-06 + - -2.5e-05 + - - 1.629384 + - -0.100012 + - 1.016415 + - - 1.629496 + - 0.929939 + - -0.421501 + - - 1.629435 + - -0.830309 + - -0.594504 + - - -2.484442 + - 3.3e-05 + - -8.5e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.999218183565986 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.233446 + - -0.000111 + - 0.000117 + - - -0.221518 + - -5.2e-05 + - 4.2e-05 + - - -1.422976 + - -7.0e-06 + - -2.5e-05 + - - 1.629384 + - -0.100012 + - 1.016415 + - - 1.629496 + - 0.929939 + - -0.421501 + - - 1.629435 + - -0.830309 + - -0.594504 + - - -2.484442 + - 3.3e-05 + - -8.5e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.637670920595426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.236122 + - -0.000105 + - 0.000117 + - - -0.221105 + - -1.8e-05 + - 3.0e-05 + - - -1.422008 + - -1.1e-05 + - -2.6e-05 + - - 1.627888 + - -0.1 + - 1.016242 + - - 1.628037 + - 0.929774 + - -0.421426 + - - 1.627931 + - -0.830168 + - -0.5944 + - - -2.484038 + - 9.0e-06 + - -7.6e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.98698917195461 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2390828655 + - -1.94241e-05 + - -2.7706e-05 + - - -0.2199844385 + - 0.0001538558 + - -7.33315e-05 + - - -1.4175951263 + - -3.21704e-05 + - 1.61004e-05 + - - 1.6234499386 + - -0.0984446326 + - 1.0148835182 + - - 1.6241839232 + - 0.9280270737 + - -0.4221068471 + - - 1.6237004986 + - -0.8300505897 + - -0.5922970181 + - - -2.4803541641 + - -0.0001454194 + - 2.99694e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.218038150032335 + value: 46.82389903538082 class: ThermoData xyz_dict: coords: @@ -57,6 +694,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.65830245922332 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.237185 + - -9.6e-05 + - 0.000114 + - - -0.218229 + - -2.7e-05 + - 3.5e-05 + - - -1.415265 + - -6.0e-06 + - -2.3e-05 + - - 1.622493 + - -0.099963 + - 1.015779 + - - 1.62265 + - 0.929357 + - -0.421243 + - - 1.622536 + - -0.82979 + - -0.594124 + - - -2.478543 + - 8.0e-06 + - -8.0e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index 5c622a110b..6147ca0d41 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -7,13 +7,364 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 130.32300535404067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2649463489 + - -0.0271756583 + - -0.0381844928 + - - -5.685e-07 + - 5.843e-07 + - -0.0382338274 + - - -1.2649461524 + - 0.0271771558 + - -0.0381834896 + - - 2.3273888733 + - -0.0491504798 + - -0.0380528324 + - - -2.3273885014 + - 0.0491483979 + - -0.0380533634 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 131.29810800530663 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2649463489 + - -0.0271756583 + - -0.0381844928 + - - -5.685e-07 + - 5.843e-07 + - -0.0382338274 + - - -1.2649461524 + - 0.0271771558 + - -0.0381834896 + - - 2.3273888733 + - -0.0491504798 + - -0.0380528324 + - - -2.3273885014 + - 0.0491483979 + - -0.0380533634 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 129.63751971999963 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2649463489 + - -0.0271756583 + - -0.0381844928 + - - -5.685e-07 + - 5.843e-07 + - -0.0382338274 + - - -1.2649461524 + - 0.0271771558 + - -0.0381834896 + - - 2.3273888733 + - -0.0491504798 + - -0.0380528324 + - - -2.3273885014 + - 0.0491483979 + - -0.0380533634 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 130.01089078618688 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2649463489 + - -0.0271756583 + - -0.0381844928 + - - -5.685e-07 + - 5.843e-07 + - -0.0382338274 + - - -1.2649461524 + - 0.0271771558 + - -0.0381834896 + - - 2.3273888733 + - -0.0491504798 + - -0.0380528324 + - - -2.3273885014 + - 0.0491483979 + - -0.0380533634 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 138.0066851309272 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.276626 + - -0.026572 + - -0.038142 + - - 0.0 + - 1.0e-06 + - -0.038142 + - - -1.276626 + - 0.026575 + - -0.038142 + - - 2.350752 + - -0.050107 + - -0.03814 + - - -2.350752 + - 0.050105 + - -0.03814 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 138.1491519899701 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.264791 + - -0.027005 + - -0.038186 + - - 0.0 + - 1.0e-06 + - -0.038186 + - - -1.264791 + - 0.027006 + - -0.038186 + - - 2.327938 + - -0.049705 + - -0.038186 + - - -2.327938 + - 0.049707 + - -0.038186 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 131.47075552160354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.265796 + - -0.027027 + - -0.038186 + - - 0.0 + - 1.0e-06 + - -0.038186 + - - -1.265796 + - 0.027028 + - -0.038186 + - - 2.327401 + - -0.049695 + - -0.038186 + - - -2.327401 + - 0.049696 + - -0.038186 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 121.91749615203545 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.290189 + - -0.17793 + - -0.207029 + - - 0.00514 + - -0.030624 + - -0.072024 + - - -1.256626 + - 0.032362 + - -0.030096 + - - 2.269394 + - 0.082511 + - 0.103886 + - - -2.308097 + - 0.09368 + - 0.014555 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 133.7584471047373 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.27801e-05 + - 0.0001946447 + - -1.2652455275 + - - -4.7004e-06 + - 0.0 + - -0.0 + - - -3.27801e-05 + - -0.0001946447 + - 1.2652455275 + - - 0.0002107816 + - -0.0006347771 + - -2.3278086445 + - - 0.0002107816 + - 0.0006347771 + - 2.3278086445 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 127.94447131327983 + value: 130.42524869586674 class: ThermoData xyz_dict: coords: @@ -46,6 +397,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 134.9052666546348 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.264791 + - -0.027005 + - -0.038186 + - - 0.0 + - 1.0e-06 + - -0.038186 + - - -1.264791 + - 0.027006 + - -0.038186 + - - 2.327938 + - -0.049705 + - -0.038186 + - - -2.327938 + - 0.049707 + - -0.038186 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index c2791c8995..770433aa72 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -12,13 +12,841 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.051861265916266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1361537965 + - 0.7174562553 + - 0.0 + - - 0.0003060699 + - 1.4105496613 + - 0.0 + - - -1.1358847961 + - 0.7179315491 + - 0.0 + - - -1.1909674507 + - -0.6682425851 + - 0.0 + - - -0.0002404796 + - -1.3763166302 + - 0.0 + - - 1.1906662858 + - -0.6687196832 + - 0.0 + - - 2.0502000583 + - 1.3012369383 + - 0.0 + - - -2.0497836001 + - 1.30189739 + - 0.0 + - - -2.1465315387 + - -1.1749646788 + - 0.0 + - - -0.0004389978 + - -2.4589781091 + - 0.0 + - - 2.1460474534 + - -1.1756926039 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.5479553235366 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1361537965 + - 0.7174562553 + - 0.0 + - - 0.0003060699 + - 1.4105496613 + - 0.0 + - - -1.1358847961 + - 0.7179315491 + - 0.0 + - - -1.1909674507 + - -0.6682425851 + - 0.0 + - - -0.0002404796 + - -1.3763166302 + - 0.0 + - - 1.1906662858 + - -0.6687196832 + - 0.0 + - - 2.0502000583 + - 1.3012369383 + - 0.0 + - - -2.0497836001 + - 1.30189739 + - 0.0 + - - -2.1465315387 + - -1.1749646788 + - 0.0 + - - -0.0004389978 + - -2.4589781091 + - 0.0 + - - 2.1460474534 + - -1.1756926039 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.054208735725815 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1361537965 + - 0.7174562553 + - 0.0 + - - 0.0003060699 + - 1.4105496613 + - 0.0 + - - -1.1358847961 + - 0.7179315491 + - 0.0 + - - -1.1909674507 + - -0.6682425851 + - 0.0 + - - -0.0002404796 + - -1.3763166302 + - 0.0 + - - 1.1906662858 + - -0.6687196832 + - 0.0 + - - 2.0502000583 + - 1.3012369383 + - 0.0 + - - -2.0497836001 + - 1.30189739 + - 0.0 + - - -2.1465315387 + - -1.1749646788 + - 0.0 + - - -0.0004389978 + - -2.4589781091 + - 0.0 + - - 2.1460474534 + - -1.1756926039 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.35635788858987 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1361537965 + - 0.7174562553 + - 0.0 + - - 0.0003060699 + - 1.4105496613 + - 0.0 + - - -1.1358847961 + - 0.7179315491 + - 0.0 + - - -1.1909674507 + - -0.6682425851 + - 0.0 + - - -0.0002404796 + - -1.3763166302 + - 0.0 + - - 1.1906662858 + - -0.6687196832 + - 0.0 + - - 2.0502000583 + - 1.3012369383 + - 0.0 + - - -2.0497836001 + - 1.30189739 + - 0.0 + - - -2.1465315387 + - -1.1749646788 + - 0.0 + - - -0.0004389978 + - -2.4589781091 + - 0.0 + - - 2.1460474534 + - -1.1756926039 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.470213406711665 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.139722 + - 0.72405 + - 0.0 + - - 0.000244 + - 1.412798 + - 0.0 + - - -1.139481 + - 0.724458 + - 0.0 + - - -1.197189 + - -0.669698 + - 0.0 + - - -0.000257 + - -1.381871 + - 0.0 + - - 1.196932 + - -0.670127 + - 0.0 + - - 2.064416 + - 1.311902 + - 0.0 + - - -2.063964 + - 1.312641 + - 0.0 + - - -2.16139 + - -1.181438 + - 0.0 + - - -0.000453 + - -2.474346 + - 0.0 + - - 2.160949 + - -1.182213 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.67790938277474 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.135445 + - 0.717486 + - 0.0 + - - 0.000245 + - 1.408587 + - 0.0 + - - -1.135217 + - 0.717904 + - 0.0 + - - -1.190385 + - -0.667826 + - 0.0 + - - -0.000265 + - -1.375581 + - 0.0 + - - 1.190136 + - -0.668317 + - 0.0 + - - 2.050297 + - 1.301325 + - 0.0 + - - -2.049868 + - 1.302054 + - 0.0 + - - -2.146026 + - -1.175152 + - 0.0 + - - -0.000493 + - -2.458441 + - 0.0 + - - 2.145658 + - -1.175884 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.71070190862074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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- 1.135445 + - 0.717486 + - 0.0 + - - 0.000245 + - 1.408587 + - 0.0 + - - -1.135217 + - 0.717904 + - 0.0 + - - -1.190385 + - -0.667826 + - 0.0 + - - -0.000265 + - -1.375581 + - 0.0 + - - 1.190136 + - -0.668317 + - 0.0 + - - 2.050297 + - 1.301325 + - 0.0 + - - -2.049868 + - 1.302054 + - 0.0 + - - -2.146026 + - -1.175152 + - 0.0 + - - -0.000493 + - -2.458441 + - 0.0 + - - 2.145658 + - -1.175884 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 3b8e91b769..a7e5a09e0f 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -15,13 +15,1021 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.6616131499898606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0017147906 + - -1.1642739654 + - -0.3573476634 + - - -1.1531076213 + - -0.4458551112 + - 0.1742967955 + - - -0.7754162686 + - 1.0213633001 + - -0.0582519668 + - - 0.7720828253 + - 1.0239744483 + - -0.0574364526 + - - 1.154661509 + - -0.4423347979 + - 0.1736747629 + - - 0.0033039901 + - -2.1401529827 + - -0.0898239616 + - - -2.067510411 + - -0.738727059 + - -0.3416246049 + - - -1.2947832732 + - -0.6278356743 + - 1.2510706929 + - - -1.1564354375 + - 1.3604821048 + - -1.0207302905 + - - -1.1951650046 + - 1.6704995618 + - 0.7093058137 + - - 1.1887260502 + - 1.6733843031 + - 0.7115847558 + - - 1.1530556331 + - 1.3659017679 + - -1.0189297537 + - - 1.2979492503 + - -0.6246258505 + - 1.2501685631 + - - 2.0695330013 + - -0.731895449 + - -0.3432864046 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.0356660580653223 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0017147906 + - -1.1642739654 + - -0.3573476634 + - - -1.1531076213 + - -0.4458551112 + - 0.1742967955 + - - -0.7754162686 + - 1.0213633001 + - -0.0582519668 + - - 0.7720828253 + - 1.0239744483 + - -0.0574364526 + - - 1.154661509 + - -0.4423347979 + - 0.1736747629 + - - 0.0033039901 + - -2.1401529827 + - -0.0898239616 + - - -2.067510411 + - -0.738727059 + - -0.3416246049 + - - -1.2947832732 + - -0.6278356743 + - 1.2510706929 + - - -1.1564354375 + - 1.3604821048 + - -1.0207302905 + - - -1.1951650046 + - 1.6704995618 + - 0.7093058137 + - - 1.1887260502 + - 1.6733843031 + - 0.7115847558 + - - 1.1530556331 + - 1.3659017679 + - -1.0189297537 + - - 1.2979492503 + - -0.6246258505 + - 1.2501685631 + - - 2.0695330013 + - -0.731895449 + - -0.3432864046 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.09774144907822356 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0017147906 + - -1.1642739654 + - -0.3573476634 + - - -1.1531076213 + - -0.4458551112 + - 0.1742967955 + - - -0.7754162686 + - 1.0213633001 + - -0.0582519668 + - - 0.7720828253 + - 1.0239744483 + - -0.0574364526 + - - 1.154661509 + - -0.4423347979 + - 0.1736747629 + - - 0.0033039901 + - -2.1401529827 + - -0.0898239616 + - - -2.067510411 + - -0.738727059 + - -0.3416246049 + - - -1.2947832732 + - -0.6278356743 + - 1.2510706929 + - - -1.1564354375 + - 1.3604821048 + - -1.0207302905 + - - -1.1951650046 + - 1.6704995618 + - 0.7093058137 + - - 1.1887260502 + - 1.6733843031 + - 0.7115847558 + - - 1.1530556331 + - 1.3659017679 + - -1.0189297537 + - - 1.2979492503 + - -0.6246258505 + - 1.2501685631 + - - 2.0695330013 + - -0.731895449 + - -0.3432864046 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.36238948381949576 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0017147906 + - -1.1642739654 + - -0.3573476634 + - - -1.1531076213 + - -0.4458551112 + - 0.1742967955 + - - -0.7754162686 + - 1.0213633001 + - -0.0582519668 + - - 0.7720828253 + - 1.0239744483 + - -0.0574364526 + - - 1.154661509 + - -0.4423347979 + - 0.1736747629 + - - 0.0033039901 + - -2.1401529827 + - -0.0898239616 + - - -2.067510411 + - -0.738727059 + - -0.3416246049 + - - -1.2947832732 + - -0.6278356743 + - 1.2510706929 + - - -1.1564354375 + - 1.3604821048 + - -1.0207302905 + - - -1.1951650046 + - 1.6704995618 + - 0.7093058137 + - - 1.1887260502 + - 1.6733843031 + - 0.7115847558 + - - 1.1530556331 + - 1.3659017679 + - -1.0189297537 + - - 1.2979492503 + - -0.6246258505 + - 1.2501685631 + - - 2.0695330013 + - -0.731895449 + - -0.3432864046 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.137781604231813 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.001924 + - -1.164862 + - -0.339297 + - - -1.154544 + - -0.450495 + - 0.17165 + - - -0.776008 + - 1.021775 + - -0.05694 + - - 0.772774 + - 1.02428 + - -0.056914 + - - 1.156073 + - -0.446756 + - 0.171658 + - - 0.003512 + - -2.148758 + - -0.086455 + - - -2.073189 + - -0.744747 + - -0.358774 + - - -1.326408 + - -0.626803 + - 1.256806 + - - -1.161151 + - 1.369333 + - -1.025988 + - - -1.202322 + - 1.675273 + - 0.717375 + - - 1.196951 + - 1.679128 + - 0.717435 + - - 1.156836 + - 1.373104 + - -1.025936 + - - 1.328497 + - -0.622527 + - 1.256813 + - - 2.075664 + - -0.738041 + - -0.358764 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.2771654259014 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.001915 + - -1.16513 + - -0.346211 + - - -1.153726 + - -0.44692 + - 0.172113 + - - -0.775044 + - 1.020774 + - -0.057301 + - - 0.771814 + - 1.023281 + - -0.057242 + - - 1.155244 + - -0.443198 + - 0.172097 + - - 0.003489 + - -2.1391 + - -0.078256 + - - -2.063649 + - -0.739368 + - -0.353565 + - - -1.310934 + - -0.626554 + - 1.248071 + - - -1.156354 + - 1.36399 + - -1.018563 + - - -1.194302 + - 1.66778 + - 0.712697 + - - 1.188906 + - 1.671577 + - 0.712848 + - - 1.15209 + - 1.367819 + - -1.018439 + - - 1.313069 + - -0.622365 + - 1.248042 + - - 2.06609 + - -0.732682 + - -0.353622 + isotopes: + - 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.23974743319363 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2510995882 + - -0.5849420423 + - 0.615293634 + - - -1.6008678129 + - 0.1771442301 + - -0.5275712629 + - - -0.0920977582 + - 1.0433728393 + - -0.0356958733 + - - 1.0556123182 + - -0.3071103925 + - -0.0784258856 + - - 2.454062102 + - 0.0728393418 + - 0.3374842836 + - - 0.7456175798 + - -1.4231305779 + - -0.4079261137 + - - -3.162747415 + - -1.0750239934 + - 0.2689085046 + - - -2.5120586181 + - 0.0849965092 + - 1.4346090064 + - - -1.5767951107 + - -1.3516824434 + - 0.9934378131 + - - -1.3302271869 + - -0.4904377993 + - -1.3440856246 + - - -2.2604150709 + - 0.950245489 + - -0.9215276864 + - - 2.5582250871 + - 1.141501324 + - 0.5150011238 + - - 3.1461382169 + - -0.2442511775 + - -0.4417784371 + - - 2.7002614756 + - -0.4718555368 + - 1.249293568 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.80195184832929 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2510995882 + - -0.5849420423 + - 0.615293634 + - - -1.6008678129 + - 0.1771442301 + - -0.5275712629 + - - -0.0920977582 + - 1.0433728393 + - -0.0356958733 + - - 1.0556123182 + - -0.3071103925 + - -0.0784258856 + - - 2.454062102 + - 0.0728393418 + - 0.3374842836 + - - 0.7456175798 + - -1.4231305779 + - -0.4079261137 + - - -3.162747415 + - -1.0750239934 + - 0.2689085046 + - - -2.5120586181 + - 0.0849965092 + - 1.4346090064 + - - -1.5767951107 + - -1.3516824434 + - 0.9934378131 + - - -1.3302271869 + - -0.4904377993 + - -1.3440856246 + - - -2.2604150709 + - 0.950245489 + - -0.9215276864 + - - 2.5582250871 + - 1.141501324 + - 0.5150011238 + - - 3.1461382169 + - -0.2442511775 + - -0.4417784371 + - - 2.7002614756 + - -0.4718555368 + - 1.249293568 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.17580654946765 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2510995882 + - -0.5849420423 + - 0.615293634 + - - -1.6008678129 + - 0.1771442301 + - -0.5275712629 + - - -0.0920977582 + - 1.0433728393 + - -0.0356958733 + - - 1.0556123182 + - -0.3071103925 + - -0.0784258856 + - - 2.454062102 + - 0.0728393418 + - 0.3374842836 + - - 0.7456175798 + - -1.4231305779 + - -0.4079261137 + - - -3.162747415 + - -1.0750239934 + - 0.2689085046 + - - -2.5120586181 + - 0.0849965092 + - 1.4346090064 + - - -1.5767951107 + - -1.3516824434 + - 0.9934378131 + - - -1.3302271869 + - -0.4904377993 + - -1.3440856246 + - - -2.2604150709 + - 0.950245489 + - -0.9215276864 + - - 2.5582250871 + - 1.141501324 + - 0.5150011238 + - - 3.1461382169 + - -0.2442511775 + - -0.4417784371 + - - 2.7002614756 + - -0.4718555368 + - 1.249293568 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.719829676971074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2510995882 + - -0.5849420423 + - 0.615293634 + - - -1.6008678129 + - 0.1771442301 + - -0.5275712629 + - - -0.0920977582 + - 1.0433728393 + - -0.0356958733 + - - 1.0556123182 + - -0.3071103925 + - -0.0784258856 + - - 2.454062102 + - 0.0728393418 + - 0.3374842836 + - - 0.7456175798 + - -1.4231305779 + - -0.4079261137 + - - -3.162747415 + - -1.0750239934 + - 0.2689085046 + - - -2.5120586181 + - 0.0849965092 + - 1.4346090064 + - - -1.5767951107 + - -1.3516824434 + - 0.9934378131 + - - -1.3302271869 + - -0.4904377993 + - -1.3440856246 + - - -2.2604150709 + - 0.950245489 + - -0.9215276864 + - - 2.5582250871 + - 1.141501324 + - 0.5150011238 + - - 3.1461382169 + - -0.2442511775 + - -0.4417784371 + - - 2.7002614756 + - -0.4718555368 + - 1.249293568 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.13599627277938 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.259067 + - -0.629879 + - 0.609724 + - - -1.614944 + - 0.206759 + - -0.484883 + - - -0.091439 + - 1.051211 + - 0.035525 + - - 1.075938 + - -0.289767 + - -0.128373 + - - 2.469092 + - 0.073003 + - 0.328587 + - - 0.769709 + - -1.377429 + - -0.540327 + - - -3.190121 + - -1.084711 + - 0.237526 + - - -2.503175 + - -0.019486 + - 1.491457 + - - -1.587053 + - -1.44215 + - 0.920052 + - - -1.351914 + - -0.413691 + - -1.353456 + - - -2.282222 + - 1.010653 + - -0.828519 + - - 2.679755 + - 1.144099 + - 0.208063 + - - 3.196321 + - -0.526482 + - -0.234288 + - - 2.562728 + - -0.180462 + - 1.39593 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.77928697537811 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.304593 + - -0.589882 + - 0.622117 + - - -1.615428 + - 0.171435 + - -0.506162 + - - -0.091917 + - 1.043317 + - 0.018329 + - - 1.092737 + - -0.30629 + - -0.100958 + - - 2.493476 + - 0.079762 + - 0.325071 + - - 0.791631 + - -1.411125 + - -0.476306 + - - -3.215664 + - -1.06744 + - 0.247834 + - - -2.581031 + - 0.075733 + - 1.442869 + - - -1.650674 + - -1.370719 + - 1.013017 + - - -1.316294 + - -0.500776 + - -1.311047 + - - -2.258042 + - 0.949632 + - -0.922489 + - - 2.611651 + - 1.155108 + - 0.461117 + - - 3.199913 + - -0.281541 + - -0.424849 + - - 2.717844 + - -0.425548 + - 1.268474 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.535416270291336 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2543367093 + - -0.5832930748 + - 0.6115109978 + - - -1.5991926227 + - 0.1775050054 + - -0.5294634898 + - - -0.0915915466 + - 1.043108323 + - -0.0329672278 + - - 1.0550138003 + - -0.307959754 + - -0.0759992176 + - - 2.4556090492 + - 0.0731869208 + - 0.3326024649 + - - 0.7447300558 + - -1.4245929587 + - -0.401829588 + - - -3.1672691813 + - -1.0697351676 + - 0.2633673928 + - - -2.5138169786 + - 0.0866438116 + - 1.4313210445 + - - -1.5832438289 + - -1.3529226088 + - 0.9894402631 + - - -1.3261037943 + - -0.4914160448 + - -1.3440521715 + - - -2.2568328333 + - 0.9505907451 + - -0.926700659 + - - 2.5534338325 + - 1.13777577 + - 0.5362934965 + - - 3.1395129254 + - -0.2162229366 + - -0.4646309958 + - - 2.7193830522 + - -0.4943376516 + - 1.2251694465 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -57.0475427288405 + value: -54.06487008533481 class: ThermoData xyz_dict: coords: @@ -99,6 +687,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.55265923752457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.274636 + - -0.589131 + - 0.617188 + - - -1.604397 + - 0.175001 + - -0.512244 + - - -0.088954 + - 1.026182 + - -0.013323 + - - 1.075527 + - -0.310134 + - -0.093536 + - - 2.468973 + - 0.079584 + - 0.331106 + - - 0.782321 + - -1.420512 + - -0.446529 + - - -3.193114 + - -1.056502 + - 0.255945 + - - -2.53055 + - 0.073081 + - 1.445099 + - - -1.618524 + - -1.375236 + - 0.989489 + - - -1.337078 + - -0.491044 + - -1.332077 + - - -2.25364 + - 0.957963 + - -0.905238 + - - 2.580175 + - 1.154388 + - 0.465611 + - - 3.175424 + - -0.278031 + - -0.417709 + - - 2.692081 + - -0.423946 + - 1.273235 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index 8305214ed8..8ba0444223 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -18,13 +18,211 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.762214644381736 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6072162239 + - -1.2774795437 + - 0.7347993038 + - - 1.3146278241 + - -0.1621524393 + - -0.2577536752 + - - 2.5087504471 + - 0.7596625565 + - -0.4697172595 + - - -0.0959740918 + - 0.8522643807 + - 0.2785383704 + - - -1.4570085927 + - -0.1827651086 + - -0.1747126372 + - - -1.3286669748 + - -1.2428379933 + - -0.7279735082 + - - -2.7991914165 + - 0.3844372736 + - 0.2126271466 + - - 0.7436570706 + - -1.9305027965 + - 0.8552570534 + - - 2.4422189611 + - -1.8844225645 + - 0.3754327322 + - - 1.8787598155 + - -0.8698139809 + - 1.711021302 + - - 1.0048833845 + - -0.5968911896 + - -1.2095465297 + - - 2.8054465126 + - 1.2468031963 + - 0.4622565735 + - - 3.3615553818 + - 0.1776207804 + - -0.8250289424 + - - 2.2926933459 + - 1.5339626319 + - -1.2066239829 + - - -3.1801267922 + - -0.1915437618 + - 1.0579539461 + - - -2.7422016355 + - 1.4343100837 + - 0.4965816472 + - - -3.4883316922 + - 0.2567350241 + - -0.6215869305 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.44047259423916 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5960110007 + - -1.276720169 + - 0.7275656601 + - - 1.307091429 + - -0.1611976049 + - -0.2653249303 + - - 2.5061322143 + - 0.7549789865 + - -0.4713807383 + - - -0.094789077 + - 0.8604381244 + - 0.2861995114 + - - -1.4499970766 + - -0.1880621758 + - -0.1627523474 + - - -1.3110598592 + - -1.2544384639 + - -0.7048827745 + - - -2.7997880391 + - 0.3846590672 + - 0.1914213169 + - - 0.7266829978 + - -1.9189316486 + - 0.8558204366 + - - 2.4232958738 + - -1.8909869066 + - 0.364736822 + - - 1.8767303589 + - -0.8636932285 + - 1.6982268109 + - - 0.991794046 + - -0.5916493043 + - -1.2159690584 + - - 2.7968127042 + - 1.237858797 + - 0.4638697001 + - - 3.3573107981 + - 0.1692635564 + - -0.8221180885 + - - 2.2961760991 + - 1.5314069151 + - -1.2066100167 + - - -3.3154033437 + - -0.3244016483 + - 0.8386876474 + - - -2.7232718632 + - 1.3486799103 + - 0.6902406557 + - - -3.3817207365 + - 0.4890026537 + - -0.724188661 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -63.66038248162425 + value: -60.4347000370633 class: ThermoData xyz_dict: coords: @@ -117,6 +315,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.50885685865808 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6072162239 + - -1.2774795437 + - 0.7347993038 + - - 1.3146278241 + - -0.1621524393 + - -0.2577536752 + - - 2.5087504471 + - 0.7596625565 + - -0.4697172595 + - - -0.0959740918 + - 0.8522643807 + - 0.2785383704 + - - -1.4570085927 + - -0.1827651086 + - -0.1747126372 + - - -1.3286669748 + - -1.2428379933 + - -0.7279735082 + - - -2.7991914165 + - 0.3844372736 + - 0.2126271466 + - - 0.7436570706 + - -1.9305027965 + - 0.8552570534 + - - 2.4422189611 + - -1.8844225645 + - 0.3754327322 + - - 1.8787598155 + - -0.8698139809 + - 1.711021302 + - - 1.0048833845 + - -0.5968911896 + - -1.2095465297 + - - 2.8054465126 + - 1.2468031963 + - 0.4622565735 + - - 3.3615553818 + - 0.1776207804 + - -0.8250289424 + - - 2.2926933459 + - 1.5339626319 + - -1.2066239829 + - - -3.1801267922 + - -0.1915437618 + - 1.0579539461 + - - -2.7422016355 + - 1.4343100837 + - 0.4965816472 + - - -3.4883316922 + - 0.2567350241 + - -0.6215869305 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index b510b4821e..1c93d66f45 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -15,13 +15,1021 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -196.79175983656125 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.6561611684 + - -0.2229828144 + - 0.4823052784 + - - -1.5085646756 + - -0.0786087477 + - -0.2067522645 + - - -1.205050862 + - -0.7952962463 + - -1.1228001749 + - - -0.6976895414 + - 1.0879481223 + - 0.2923676042 + - - 0.6969210494 + - 1.0861188279 + - -0.3008064336 + - - 1.5087991071 + - -0.0757752145 + - 0.2076107814 + - - 1.2081433192 + - -0.7824598499 + - 1.1323276844 + - - 2.653895893 + - -0.2281242945 + - -0.4838478081 + - - -3.1199509702 + - -0.9814871889 + - 0.0974900642 + - - -1.2348725177 + - 1.9993694918 + - 0.0217621976 + - - -0.6686268359 + - 1.0439131441 + - 1.3806684628 + - - 1.2333925399 + - 2.0000054563 + - -0.0370712296 + - - 0.6680388007 + - 1.0337385993 + - -1.3887164762 + - - 3.1186058925 + - -0.9827317884 + - -0.0925309828 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -189.15188798283933 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.6561611684 + - -0.2229828144 + - 0.4823052784 + - - -1.5085646756 + - -0.0786087477 + - -0.2067522645 + - - -1.205050862 + - -0.7952962463 + - -1.1228001749 + - - -0.6976895414 + - 1.0879481223 + - 0.2923676042 + - - 0.6969210494 + - 1.0861188279 + - -0.3008064336 + - - 1.5087991071 + - -0.0757752145 + - 0.2076107814 + - - 1.2081433192 + - -0.7824598499 + - 1.1323276844 + - - 2.653895893 + - -0.2281242945 + - -0.4838478081 + - - -3.1199509702 + - -0.9814871889 + - 0.0974900642 + - - -1.2348725177 + - 1.9993694918 + - 0.0217621976 + - - -0.6686268359 + - 1.0439131441 + - 1.3806684628 + - - 1.2333925399 + - 2.0000054563 + - -0.0370712296 + - - 0.6680388007 + - 1.0337385993 + - -1.3887164762 + - - 3.1186058925 + - -0.9827317884 + - -0.0925309828 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -194.216064809426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.6561611684 + - -0.2229828144 + - 0.4823052784 + - - -1.5085646756 + - -0.0786087477 + - -0.2067522645 + - - -1.205050862 + - -0.7952962463 + - -1.1228001749 + - - -0.6976895414 + - 1.0879481223 + - 0.2923676042 + - - 0.6969210494 + - 1.0861188279 + - -0.3008064336 + - - 1.5087991071 + - -0.0757752145 + - 0.2076107814 + - - 1.2081433192 + - -0.7824598499 + - 1.1323276844 + - - 2.653895893 + - -0.2281242945 + - -0.4838478081 + - - -3.1199509702 + - -0.9814871889 + - 0.0974900642 + - - -1.2348725177 + - 1.9993694918 + - 0.0217621976 + - - -0.6686268359 + - 1.0439131441 + - 1.3806684628 + - - 1.2333925399 + - 2.0000054563 + - -0.0370712296 + - - 0.6680388007 + - 1.0337385993 + - -1.3887164762 + - - 3.1186058925 + - -0.9827317884 + - -0.0925309828 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -193.80583227397122 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.6561611684 + - -0.2229828144 + - 0.4823052784 + - - -1.5085646756 + - -0.0786087477 + - -0.2067522645 + - - -1.205050862 + - -0.7952962463 + - -1.1228001749 + - - -0.6976895414 + - 1.0879481223 + - 0.2923676042 + - - 0.6969210494 + - 1.0861188279 + - -0.3008064336 + - - 1.5087991071 + - -0.0757752145 + - 0.2076107814 + - - 1.2081433192 + - -0.7824598499 + - 1.1323276844 + - - 2.653895893 + - -0.2281242945 + - -0.4838478081 + - - -3.1199509702 + - -0.9814871889 + - 0.0974900642 + - - -1.2348725177 + - 1.9993694918 + - 0.0217621976 + - - -0.6686268359 + - 1.0439131441 + - 1.3806684628 + - - 1.2333925399 + - 2.0000054563 + - -0.0370712296 + - - 0.6680388007 + - 1.0337385993 + - -1.3887164762 + - - 3.1186058925 + - -0.9827317884 + - -0.0925309828 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -180.41948000714382 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.679889 + - -0.200944 + - 0.477007 + - - -1.538329 + - -0.077959 + - -0.216312 + - - -1.260822 + - -0.789026 + - -1.142315 + - - -0.69708 + - 1.063648 + - 0.293106 + - - 0.696433 + - 1.061424 + - -0.3019 + - - 1.53798 + - -0.075808 + - 0.216726 + - - 1.260639 + - -0.779451 + - 1.148433 + - - 2.67959 + - -0.204082 + - -0.47555 + - - -3.168051 + - -0.938443 + - 0.090904 + - - -1.21961 + - 1.988733 + - 0.038119 + - - -0.664858 + - 1.008099 + - 1.381195 + - - 1.218723 + - 1.988678 + - -0.054406 + - - 0.664219 + - 0.997071 + - -1.389505 + - - 3.167933 + - -0.938313 + - -0.083494 + isotopes: + - 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- -2.679889 + - -0.200944 + - 0.477007 + - - -1.538329 + - -0.077959 + - -0.216312 + - - -1.260822 + - -0.789026 + - -1.142315 + - - -0.69708 + - 1.063648 + - 0.293106 + - - 0.696433 + - 1.061424 + - -0.3019 + - - 1.53798 + - -0.075808 + - 0.216726 + - - 1.260639 + - -0.779451 + - 1.148433 + - - 2.67959 + - -0.204082 + - -0.47555 + - - -3.168051 + - -0.938443 + - 0.090904 + - - -1.21961 + - 1.988733 + - 0.038119 + - - -0.664858 + - 1.008099 + - 1.381195 + - - 1.218723 + - 1.988678 + - -0.054406 + - - 0.664219 + - 0.997071 + - -1.389505 + - - 3.167933 + - -0.938313 + - -0.083494 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index 3db1bfbbd8..d25a1c5216 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -11,13 +11,845 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.7738558013843 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9549818547 + - -0.208167747 + - -0.0002175346 + - - 1.8702699887 + - 0.1644829008 + - -1.4135e-06 + - - 0.4757201468 + - 0.6037377731 + - 0.0001778478 + - - -0.4757163677 + - -0.6037254251 + - 0.0001778553 + - - -1.8702688121 + - -0.1644793022 + - -1.418e-06 + - - -2.9549878339 + - 0.2081504869 + - -0.000217533 + - - 0.3007934405 + - 1.2244582655 + - -0.8784424184 + - - 0.3009524883 + - 1.224348565 + - 0.878906538 + - - -0.3009464331 + - -1.224336006 + - 0.8789062879 + - - -0.3007873746 + - -1.2244456832 + - -0.8784421647 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.09277968437204 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9549818547 + - -0.208167747 + - -0.0002175346 + - - 1.8702699887 + - 0.1644829008 + - -1.4135e-06 + - - 0.4757201468 + - 0.6037377731 + - 0.0001778478 + - - -0.4757163677 + - -0.6037254251 + - 0.0001778553 + - - -1.8702688121 + - -0.1644793022 + - -1.418e-06 + - - -2.9549878339 + - 0.2081504869 + - -0.000217533 + - - 0.3007934405 + - 1.2244582655 + - -0.8784424184 + - - 0.3009524883 + - 1.224348565 + - 0.878906538 + - - -0.3009464331 + - -1.224336006 + - 0.8789062879 + - - -0.3007873746 + - -1.2244456832 + - -0.8784421647 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.45916075452664 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9549818547 + - -0.208167747 + - -0.0002175346 + - - 1.8702699887 + - 0.1644829008 + - -1.4135e-06 + - - 0.4757201468 + - 0.6037377731 + - 0.0001778478 + - - -0.4757163677 + - -0.6037254251 + - 0.0001778553 + - - -1.8702688121 + - -0.1644793022 + - -1.418e-06 + - - -2.9549878339 + - 0.2081504869 + - -0.000217533 + - - 0.3007934405 + - 1.2244582655 + - -0.8784424184 + - - 0.3009524883 + - 1.224348565 + - 0.878906538 + - - -0.3009464331 + - -1.224336006 + - 0.8789062879 + - - -0.3007873746 + - -1.2244456832 + - -0.8784421647 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.4406511207303 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9549818547 + - -0.208167747 + - -0.0002175346 + - - 1.8702699887 + - 0.1644829008 + - -1.4135e-06 + - - 0.4757201468 + - 0.6037377731 + - 0.0001778478 + - - -0.4757163677 + - -0.6037254251 + - 0.0001778553 + - - -1.8702688121 + - -0.1644793022 + - -1.418e-06 + - - -2.9549878339 + - 0.2081504869 + - -0.000217533 + - - 0.3007934405 + - 1.2244582655 + - -0.8784424184 + - - 0.3009524883 + - 1.224348565 + - 0.878906538 + - - -0.3009464331 + - -1.224336006 + - 0.8789062879 + - - -0.3007873746 + - -1.2244456832 + - -0.8784421647 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.99818701942845 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.977388 + - -0.197648 + - 8.5e-05 + - - 1.880483 + - 0.163688 + - 8.5e-05 + - - 0.483715 + - 0.598739 + - 8.5e-05 + - - -0.483713 + - -0.598734 + - 8.5e-05 + - - -1.880481 + - -0.163683 + - 8.5e-05 + - - -2.977385 + - 0.197653 + - 8.5e-05 + - - 0.31267 + - 1.230293 + - -0.884641 + - - 0.31267 + - 1.230293 + - 0.88481 + - - -0.312668 + - -1.230288 + - 0.88481 + - - -0.312668 + - -1.230288 + - -0.884641 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.5836367483752 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.956456 + - -0.202531 + - 8.6e-05 + - - 1.870365 + - 0.16411 + - 8.5e-05 + - - 0.479175 + - 0.601769 + - 8.4e-05 + - - -0.479173 + - -0.601765 + - 8.4e-05 + - - -1.870363 + - -0.164106 + - 8.5e-05 + - - -2.956454 + - 0.202536 + - 8.6e-05 + - - 0.306119 + - 1.223824 + - -0.879087 + - - 0.306118 + - 1.223824 + - 0.879255 + - - -0.306116 + - -1.22382 + - 0.879255 + - - -0.306117 + - -1.22382 + - -0.879087 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.864557582803066 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.959289 + - -0.205581 + - 8.6e-05 + - - 1.871719 + - 0.165779 + - 8.7e-05 + - - 0.481728 + - 0.603292 + - 8.8e-05 + - - -0.481726 + - -0.603287 + - 8.0e-05 + - - -1.871717 + - -0.165775 + - 8.3e-05 + - - -2.959286 + - 0.205586 + - 8.6e-05 + - - 0.303948 + - 1.225545 + - -0.878487 + - - 0.303946 + - 1.225535 + - 0.87867 + - - -0.303945 + - -1.225541 + - 0.878655 + - - -0.303945 + - -1.22553 + - -0.878502 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.77216300433779 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.953659 + - -0.195362 + - 8.5e-05 + - - 1.870683 + - 0.156947 + - 8.5e-05 + - - 0.483755 + - 0.607277 + - 8.4e-05 + - - -0.483753 + - -0.607272 + - 8.4e-05 + - - -1.87068 + - -0.156942 + - 8.5e-05 + - - -2.953657 + - 0.195367 + - 8.5e-05 + - - 0.307307 + - 1.217011 + - -0.876903 + - - 0.307307 + - 1.217012 + - 0.877071 + - - -0.307305 + - -1.217007 + - 0.877071 + - - -0.307305 + - -1.217006 + - -0.876903 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.135146108731774 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.97155 + - -0.20002 + - 8.7e-05 + - - 1.878862 + - 0.165171 + - 8.6e-05 + - - 0.486188 + - 0.602908 + - 8.4e-05 + - - -0.486186 + - -0.602903 + - 8.4e-05 + - - -1.87886 + - -0.165166 + - 8.6e-05 + - - -2.971548 + - 0.200025 + - 8.7e-05 + - - 0.310026 + - 1.227332 + - -0.879462 + - - 0.310024 + - 1.227334 + - 0.879628 + - - -0.310021 + - -1.227329 + - 0.879628 + - - -0.310024 + - -1.227327 + - -0.879462 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.3643828575361 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.973321 + - -0.203542 + - 9.0e-05 + - - 1.878445 + - 0.164302 + - 8.8e-05 + - - 0.485776 + - 0.603609 + - 8.3e-05 + - - -0.485774 + - -0.603605 + - 8.3e-05 + - - -1.878442 + - -0.164297 + - 8.8e-05 + - - -2.973319 + - 0.203547 + - 9.0e-05 + - - 0.305905 + - 1.228854 + - -0.879878 + - - 0.305899 + - 1.228858 + - 0.880039 + - - -0.305897 + - -1.228854 + - 0.880039 + - - -0.305903 + - -1.228849 + - -0.879878 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.88214285226266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.973321 + - -0.203542 + - 9.0e-05 + - - 1.878445 + - 0.164302 + - 8.8e-05 + - - 0.485776 + - 0.603609 + - 8.3e-05 + - - -0.485774 + - -0.603605 + - 8.3e-05 + - - -1.878442 + - -0.164297 + - 8.8e-05 + - - -2.973319 + - 0.203547 + - 9.0e-05 + - - 0.305905 + - 1.228854 + - -0.879878 + - - 0.305899 + - 1.228858 + - 0.880039 + - - -0.305897 + - -1.228854 + - 0.880039 + - - -0.305903 + - -1.228849 + - -0.879878 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.94532381458931 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.971547 + - -0.200026 + - 8.9e-05 + - - 1.878863 + - 0.165177 + - 9.4e-05 + - - 0.486191 + - 0.602911 + - 0.000107 + - - -0.486187 + - -0.602903 + - 6.2e-05 + - - -1.878861 + - -0.165173 + - 8.0e-05 + - - -2.971548 + - 0.200022 + - 7.6e-05 + - - 0.31003 + - 1.227368 + - -0.879416 + - - 0.310026 + - 1.227304 + - 0.879675 + - - -0.310026 + - -1.227359 + - 0.879584 + - - -0.310023 + - -1.227296 + - -0.879506 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.82981051487146 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9557636427 + - -0.2077368087 + - -0.0002914478 + - - 1.8705414073 + - 0.1635209601 + - -1.3485e-06 + - - 0.4761494536 + - 0.6033485428 + - 0.0002380272 + - - -0.4761431772 + - -0.6033269832 + - 0.0002380336 + - - -1.8705397045 + - -0.1635153956 + - -1.3063e-06 + - - -2.9557739423 + - 0.207707215 + - -0.0002914667 + - - 0.3017429178 + - 1.2242006658 + - -0.8784063865 + - - 0.301954364 + - 1.2240548727 + - 0.8790264022 + - - -0.3019422282 + - -1.2240327199 + - 0.8790257065 + - - -0.3017308314 + - -1.2241784075 + - -0.8784057563 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 47.40630432055625 + value: 52.47365759883844 class: ThermoData xyz_dict: coords: @@ -75,6 +907,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.017420108048235 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.956456 + - -0.202531 + - 8.6e-05 + - - 1.870365 + - 0.16411 + - 8.5e-05 + - - 0.479175 + - 0.601769 + - 8.4e-05 + - - -0.479173 + - -0.601765 + - 8.4e-05 + - - -1.870363 + - -0.164106 + - 8.5e-05 + - - -2.956454 + - 0.202536 + - 8.6e-05 + - - 0.306119 + - 1.223824 + - -0.879087 + - - 0.306118 + - 1.223824 + - 0.879255 + - - -0.306116 + - -1.22382 + - 0.879255 + - - -0.306117 + - -1.22382 + - -0.879087 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index 7813b75761..b7551a1d2b 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -4,13 +4,325 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.20461989501943 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0789580623 + - - 0.0 + - 0.0 + - -1.2633289964 + isotopes: + - 32 + - 1 + symbols: + - S + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.81458473743766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0789580623 + - - 0.0 + - 0.0 + - -1.2633289964 + isotopes: + - 32 + - 1 + symbols: + - S + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.94373618479153 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0789580623 + - - 0.0 + - 0.0 + - -1.2633289964 + isotopes: + - 32 + - 1 + symbols: + - S + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.60039291700086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0789580623 + - - 0.0 + - 0.0 + - -1.2633289964 + isotopes: + - 32 + - 1 + symbols: + - S + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.30756594237779 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.084007 + - - 0.0 + - 0.0 + - -1.268378 + isotopes: + - 32 + - 1 + symbols: + - S + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.30409676869264 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.07927 + - - 0.0 + - 0.0 + - -1.263641 + isotopes: + - 32 + - 1 + symbols: + - S + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.66337512651929 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.081476 + - - 0.0 + - 0.0 + - -1.265847 + isotopes: + - 32 + - 1 + symbols: + - S + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.139409565148625 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.072898 + - - 0.0 + - 0.0 + - -1.257269 + isotopes: + - 32 + - 1 + symbols: + - S + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.329362357936706 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.081773 + - - 0.0 + - 0.0 + - -1.266144 + isotopes: + - 32 + - 1 + symbols: + - S + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.45291789712524 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.082848 + - - 0.0 + - 0.0 + - -1.267219 + isotopes: + - 32 + - 1 + symbols: + - S + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.519485158618377 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.082848 + - - 0.0 + - 0.0 + - -1.267219 + isotopes: + - 32 + - 1 + symbols: + - S + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.933554280997583 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.081774 + - - 0.0 + - 0.0 + - -1.266145 + isotopes: + - 32 + - 1 + symbols: + - S + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.95522078595995 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0789664439 + - - 0.0 + - 0.0 + - -1.2634631022 + isotopes: + - 32 + - 1 + symbols: + - S + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.047471688854394 + value: 34.02450398667419 class: ThermoData xyz_dict: coords: @@ -28,6 +340,30 @@ calculated_data: symbols: - S - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.604651829325995 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.07927 + - - 0.0 + - 0.0 + - -1.263641 + isotopes: + - 32 + - 1 + symbols: + - S + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index 339768415f..b3aa33826b 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -8,13 +8,601 @@ adjacency_list: | 6 F u0 p3 c0 {1,S} 7 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -298.21262936877764 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.5468355275 + - -1.2310281003 + - 0.8039157298 + - - -1.4414386787 + - 0.6183114332 + - -0.0335268635 + - - 0.2906166528 + - 0.7504321669 + - 1.3463879375 + - - 1.4414386787 + - -0.6183114332 + - 0.0335268635 + - - -0.2906166528 + - -0.7504321669 + - -1.3463879375 + - - 0.5468355275 + - 1.2310281003 + - -0.8039157298 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -295.70459703935757 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.5468355275 + - -1.2310281003 + - 0.8039157298 + - - -1.4414386787 + - 0.6183114332 + - -0.0335268635 + - - 0.2906166528 + - 0.7504321669 + - 1.3463879375 + - - 1.4414386787 + - -0.6183114332 + - 0.0335268635 + - - -0.2906166528 + - -0.7504321669 + - -1.3463879375 + - - 0.5468355275 + - 1.2310281003 + - -0.8039157298 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -296.7451158954289 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.5468355275 + - -1.2310281003 + - 0.8039157298 + - - -1.4414386787 + - 0.6183114332 + - -0.0335268635 + - - 0.2906166528 + - 0.7504321669 + - 1.3463879375 + - - 1.4414386787 + - -0.6183114332 + - 0.0335268635 + - - -0.2906166528 + - -0.7504321669 + - -1.3463879375 + - - 0.5468355275 + - 1.2310281003 + - -0.8039157298 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -297.48765622791586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.5468355275 + - -1.2310281003 + - 0.8039157298 + - - -1.4414386787 + - 0.6183114332 + - -0.0335268635 + - - 0.2906166528 + - 0.7504321669 + - 1.3463879375 + - - 1.4414386787 + - -0.6183114332 + - 0.0335268635 + - - -0.2906166528 + - -0.7504321669 + - -1.3463879375 + - - 0.5468355275 + - 1.2310281003 + - -0.8039157298 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -280.7196025036266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.550985 + - -1.240532 + - 0.81028 + - - -1.4525 + - 0.623137 + - -0.033798 + - - 0.292805 + - 0.756173 + - 1.356955 + - - 1.4525 + - -0.623137 + - 0.033798 + - - -0.292805 + - -0.756173 + - -1.356955 + - - 0.550985 + - 1.240532 + - -0.81028 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -282.16391484838374 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.545625 + - -1.228401 + - 0.802313 + - - -1.438292 + - 0.616999 + - -0.033479 + - - 0.289987 + - 0.748807 + - 1.343677 + - - 1.438292 + - -0.616999 + - 0.033479 + - - -0.289987 + - -0.748807 + - -1.343677 + - - 0.545625 + - 1.228401 + - -0.802313 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -281.52132439532915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.550161 + - -1.238602 + - 0.808984 + - - -1.450217 + - 0.622124 + - -0.033735 + - - 0.292379 + - 0.755048 + - 1.35487 + - - 1.450217 + - -0.622124 + - 0.033735 + - - -0.292379 + - -0.755048 + - -1.35487 + - - 0.550161 + - 1.238602 + - -0.808984 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -294.563444289041 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - -0.0 + - - -0.540175 + - -1.216121 + - 0.794297 + - - -1.423884 + - 0.610824 + - -0.033126 + - - 0.287077 + - 0.741344 + - 1.330278 + - - 1.423884 + - -0.610824 + - 0.033126 + - - -0.287077 + - -0.741344 + - -1.330278 + - - 0.540176 + - 1.216121 + - -0.794297 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -293.93367509092235 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.0 + - - -0.558073 + - -1.256413 + - 0.820613 + - - -1.471059 + - 0.631062 + - -0.034222 + - - 0.296588 + - 0.765908 + - 1.374354 + - - 1.471059 + - -0.631062 + - 0.034222 + - - -0.296588 + - -0.765908 + - -1.374354 + - - 0.558073 + - 1.256413 + - -0.820613 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -295.92254029341956 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - -0.0 + - - -0.549214 + - -1.236468 + - 0.807584 + - - -1.447707 + - 0.621045 + - -0.033676 + - - 0.29188 + - 0.753756 + - 1.352543 + - - 1.447707 + - -0.621045 + - 0.033676 + - - -0.29188 + - -0.753756 + - -1.352543 + - - 0.549214 + - 1.236468 + - -0.807584 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -295.17444112588566 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - -0.0 + - - -0.549214 + - -1.236468 + - 0.807584 + - - -1.447707 + - 0.621045 + - -0.033676 + - - 0.29188 + - 0.753756 + - 1.352543 + - - 1.447707 + - -0.621045 + - 0.033676 + - - -0.29188 + - -0.753756 + - -1.352543 + - - 0.549214 + - 1.236468 + - -0.807584 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -299.7132735627547 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.4916934875 + - -1.2694350559 + - 0.7785883186 + - - -1.4655140561 + - 0.5585162807 + - -0.0147355791 + - - 0.2654084021 + - 0.7322318719 + - 1.3610406543 + - - 1.4655140561 + - -0.5585162807 + - 0.0147355791 + - - -0.2654084021 + - -0.7322318719 + - -1.3610406543 + - - 0.4916934875 + - 1.2694350559 + - -0.7785883186 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -291.31841045017944 + value: -297.85247099556193 class: ThermoData xyz_dict: coords: @@ -57,6 +645,55 @@ calculated_data: - F - F - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -296.7236392834749 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.545625 + - -1.228401 + - 0.802313 + - - -1.438292 + - 0.616999 + - -0.033479 + - - 0.289987 + - 0.748807 + - 1.343677 + - - 1.438292 + - -0.616999 + - 0.033479 + - - -0.289987 + - -0.748807 + - -1.343677 + - - 0.545625 + - 1.228401 + - -0.802313 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index ba4bc48351..e7c508b4d5 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -4,13 +4,361 @@ adjacency_list: | 2 O u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -72.93766380403076 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2315520489 + - 0.0 + - 0.3618033241 + - - -0.0 + - -0.0 + - -0.3618033241 + - - -1.2315520489 + - 0.0 + - 0.3618033241 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -71.17272960808798 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2315520489 + - 0.0 + - 0.3618033241 + - - -0.0 + - -0.0 + - -0.3618033241 + - - -1.2315520489 + - 0.0 + - 0.3618033241 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -70.22660892432175 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2315520489 + - 0.0 + - 0.3618033241 + - - -0.0 + - -0.0 + - -0.3618033241 + - - -1.2315520489 + - 0.0 + - 0.3618033241 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -69.90275042849869 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2315520489 + - 0.0 + - 0.3618033241 + - - -0.0 + - -0.0 + - -0.3618033241 + - - -1.2315520489 + - 0.0 + - 0.3618033241 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.207573954445806 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.246176 + - 0.0 + - 0.367544 + - - 0.0 + - 0.0 + - -0.373285 + - - -1.246176 + - 0.0 + - 0.367544 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.04521852129806 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.228898 + - 0.0 + - 0.362307 + - - 0.0 + - 0.0 + - -0.362812 + - - -1.228898 + - 0.0 + - 0.362307 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.4589965441331 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.238673 + - 0.0 + - 0.36444 + - - 0.0 + - 0.0 + - -0.367077 + - - -1.238673 + - 0.0 + - 0.36444 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -76.56189360509593 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.221117 + - -0.0 + - 0.361725 + - - 0.0 + - 0.0 + - -0.361646 + - - -1.221117 + - -0.0 + - 0.361725 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.04343475619766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.245174 + - 0.0 + - 0.363548 + - - 0.0 + - 0.0 + - -0.365292 + - - -1.245174 + - -0.0 + - 0.363548 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -75.17393502032715 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.244372 + - 0.0 + - 0.363842 + - - 0.0 + - 0.0 + - -0.365881 + - - -1.244372 + - 0.0 + - 0.363842 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -75.15716479862105 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.244372 + - -0.0 + - 0.363842 + - - 0.0 + - 0.0 + - -0.365881 + - - -1.244372 + - -0.0 + - 0.363842 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.71136424166339 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2302171867 + - -0.0 + - 0.3632746786 + - - -0.0 + - 0.0 + - -0.3632746786 + - - -1.2302171867 + - -0.0 + - 0.3632746786 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -69.06301413581262 + value: -66.46367779561791 class: ThermoData xyz_dict: coords: @@ -33,6 +381,35 @@ calculated_data: - O - S - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.44029560375642 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.228898 + - 0.0 + - 0.362307 + - - 0.0 + - 0.0 + - -0.362812 + - - -1.228898 + - 0.0 + - 0.362307 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index f781e6c1e1..c298a3adb4 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -4,13 +4,325 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.3671359491086837 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4931962329 + - - 0.0 + - 0.0 + - -0.9863924658 + isotopes: + - 32 + - 16 + symbols: + - S + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.8653726280666098 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4931962329 + - - 0.0 + - 0.0 + - -0.9863924658 + isotopes: + - 32 + - 16 + symbols: + - S + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.8935132508542859 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4931962329 + - - 0.0 + - 0.0 + - -0.9863924658 + isotopes: + - 32 + - 16 + symbols: + - S + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.1813949915027635 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4931962329 + - - 0.0 + - 0.0 + - -0.9863924658 + isotopes: + - 32 + - 16 + symbols: + - S + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.9225165420048058 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.502688 + - - 0.0 + - 0.0 + - -0.995885 + isotopes: + - 32 + - 16 + symbols: + - S + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.056294529554413 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.491808 + - - 0.0 + - 0.0 + - -0.985004 + isotopes: + - 32 + - 16 + symbols: + - S + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.940928703140868 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.49836 + - - 0.0 + - 0.0 + - -0.991556 + isotopes: + - 32 + - 16 + symbols: + - S + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.567959231187587 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.496238 + - - 0.0 + - 0.0 + - -0.989434 + isotopes: + - 32 + - 16 + symbols: + - S + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.978453121591806 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.502397 + - - 0.0 + - 0.0 + - -0.995593 + isotopes: + - 32 + - 16 + symbols: + - S + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.14749745136141 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.501813 + - - 0.0 + - 0.0 + - -0.995009 + isotopes: + - 32 + - 16 + symbols: + - S + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.447265869662998 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.501813 + - - 0.0 + - 0.0 + - -0.995009 + isotopes: + - 32 + - 16 + symbols: + - S + - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.776573346781702 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.502398 + - - 0.0 + - 0.0 + - -0.995594 + isotopes: + - 32 + - 16 + symbols: + - S + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.4963213484496407 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.493447664 + - - 0.0 + - 0.0 + - -0.986895328 + isotopes: + - 32 + - 16 + symbols: + - S + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.22040282027767516 + value: 2.2314995075179893 class: ThermoData xyz_dict: coords: @@ -28,6 +340,30 @@ calculated_data: symbols: - S - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.795165009472452 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.491808 + - - 0.0 + - 0.0 + - -0.985004 + isotopes: + - 32 + - 16 + symbols: + - S + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index abbda4559b..e0a4809b57 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -5,13 +5,421 @@ adjacency_list: | 3 O u0 p2 c0 {1,D} 4 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -97.3918257673786 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 5.62218e-05 + - - 0.0 + - 0.0 + - -1.4189793634 + - - -1.2288953849 + - 0.0 + - 0.7094334599 + - - 1.2288953849 + - 0.0 + - 0.7094334599 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -95.2338842891405 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 5.62218e-05 + - - 0.0 + - 0.0 + - -1.4189793634 + - - -1.2288953849 + - 0.0 + - 0.7094334599 + - - 1.2288953849 + - 0.0 + - 0.7094334599 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -94.7281460002925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 5.62218e-05 + - - 0.0 + - 0.0 + - -1.4189793634 + - - -1.2288953849 + - 0.0 + - 0.7094334599 + - - 1.2288953849 + - 0.0 + - 0.7094334599 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -94.03418321784213 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 5.62218e-05 + - - 0.0 + - 0.0 + - -1.4189793634 + - - -1.2288953849 + - 0.0 + - 0.7094334599 + - - 1.2288953849 + - 0.0 + - 0.7094334599 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.71157177860393 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.9e-05 + - - 0.0 + - 0.0 + - -1.43784 + - - -1.245121 + - 0.0 + - 0.718901 + - - 1.245121 + - 0.0 + - 0.718901 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.61306560721891 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -3.5e-05 + - - 0.0 + - 0.0 + - -1.41561 + - - -1.225934 + - 0.0 + - 0.707795 + - - 1.225934 + - 0.0 + - 0.707795 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -81.52206473120849 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.0e-05 + - - 0.0 + - 0.0 + - -1.426635 + - - -1.235494 + - 0.0 + - 0.713294 + - - 1.235494 + - 0.0 + - 0.713294 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -99.27299377551854 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - -1.4e-05 + - - 0.0 + - 0.0 + - -1.410613 + - - -1.221614 + - 0.0 + - 0.705285 + - - 1.221614 + - 0.0 + - 0.705285 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -98.11746883758579 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - -1.2e-05 + - - 0.0 + - 0.0 + - -1.431924 + - - -1.240076 + - 0.0 + - 0.71594 + - - 1.240076 + - 0.0 + - 0.71594 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -98.23546646471416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - -1.2e-05 + - - -0.0 + - 0.0 + - -1.431924 + - - -1.240076 + - 0.0 + - 0.71594 + - - 1.240076 + - 0.0 + - 0.71594 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -98.52544791702152 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - -1.2e-05 + - - 0.0 + - 0.0 + - -1.432512 + - - -1.240582 + - 0.0 + - 0.716234 + - - 1.240582 + - 0.0 + - 0.716234 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -88.5091050117408 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 5.25708e-05 + - - 0.0 + - 0.0 + - -1.4188023517 + - - -1.2287364343 + - 0.0 + - 0.7093486051 + - - 1.2287364343 + - 0.0 + - 0.7093486051 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.79498107378936 + value: -87.60625478117352 class: ThermoData xyz_dict: coords: @@ -39,6 +447,40 @@ calculated_data: - O - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.85620517930302 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -3.5e-05 + - - 0.0 + - 0.0 + - -1.41561 + - - -1.225934 + - 0.0 + - 0.707795 + - - 1.225934 + - 0.0 + - 0.707795 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index 9d3fd7ca95..525a5d6915 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -8,13 +8,601 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -176.84167663962896 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0391834876 + - -0.6594088838 + - 0.8390121014 + - - -1.3566e-06 + - 7.1397e-06 + - -0.1545256749 + - - -0.6349436885 + - 1.0777908912 + - -0.8209723401 + - - 1.0391924876 + - 0.659335317 + - 0.8390598479 + - - 0.6349355502 + - -1.0777197161 + - -0.8210687021 + - - -1.6980590674 + - 0.0042020996 + - 1.0920938034 + - - 1.6980738799 + - -0.0042972 + - 1.0920697391 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -174.09379842926364 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0391834876 + - -0.6594088838 + - 0.8390121014 + - - -1.3566e-06 + - 7.1397e-06 + - -0.1545256749 + - - -0.6349436885 + - 1.0777908912 + - -0.8209723401 + - - 1.0391924876 + - 0.659335317 + - 0.8390598479 + - - 0.6349355502 + - -1.0777197161 + - -0.8210687021 + - - -1.6980590674 + - 0.0042020996 + - 1.0920938034 + - - 1.6980738799 + - -0.0042972 + - 1.0920697391 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -174.65526416741608 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0391834876 + - -0.6594088838 + - 0.8390121014 + - - -1.3566e-06 + - 7.1397e-06 + - -0.1545256749 + - - -0.6349436885 + - 1.0777908912 + - -0.8209723401 + - - 1.0391924876 + - 0.659335317 + - 0.8390598479 + - - 0.6349355502 + - -1.0777197161 + - -0.8210687021 + - - -1.6980590674 + - 0.0042020996 + - 1.0920938034 + - - 1.6980738799 + - -0.0042972 + - 1.0920697391 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -174.24749586787294 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0391834876 + - -0.6594088838 + - 0.8390121014 + - - -1.3566e-06 + - 7.1397e-06 + - -0.1545256749 + - - -0.6349436885 + - 1.0777908912 + - -0.8209723401 + - - 1.0391924876 + - 0.659335317 + - 0.8390598479 + - - 0.6349355502 + - -1.0777197161 + - -0.8210687021 + - - -1.6980590674 + - 0.0042020996 + - 1.0920938034 + - - 1.6980738799 + - -0.0042972 + - 1.0920697391 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -160.53918548011433 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.048377 + - -0.665483 + - 0.844641 + - - -1.0e-06 + - 7.0e-06 + - -0.171421 + - - -0.64464 + - 1.094119 + - -0.83809 + - - 1.048388 + - 0.66541 + - 0.844686 + - - 0.644631 + - -1.094048 + - -0.838192 + - - -1.695133 + - 0.0044 + - 1.112032 + - - 1.695147 + - -0.004497 + - 1.112012 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -160.58494246585482 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.035807 + - -0.65841 + - 0.83184 + - - -1.0e-06 + - 6.0e-06 + - -0.1595 + - - -0.631018 + - 1.07492 + - -0.825192 + - - 1.035818 + - 0.658338 + - 0.831883 + - - 0.631008 + - -1.074849 + - -0.825293 + - - -1.681842 + - 0.003443 + - 1.105975 + - - 1.681856 + - -0.003539 + - 1.105956 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -155.65288573973882 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.044746 + - -0.666431 + - 0.834911 + - - -1.0e-06 + - 7.0e-06 + - -0.168178 + - - -0.634027 + - 1.083429 + - -0.835013 + - - 1.044756 + - 0.666359 + - 0.834955 + - - 0.634019 + - -1.083357 + - -0.835114 + - - -1.686715 + - 0.003671 + - 1.117064 + - - 1.686728 + - -0.003767 + - 1.117043 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -174.97135265386657 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.045722 + - -0.599429 + - 0.860314 + - - -0.0 + - 5.0e-06 + - -0.132412 + - - -0.612858 + - 1.079996 + - -0.809395 + - - 1.045732 + - 0.599354 + - 0.860353 + - - 0.612849 + - -1.079927 + - -0.809495 + - - -1.823787 + - -0.049639 + - 1.048161 + - - 1.8238 + - 0.049548 + - 1.048143 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -177.405998326831 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.051904 + - -0.672043 + - 0.844018 + - - -1.0e-06 + - 7.0e-06 + - -0.17286 + - - -0.639097 + - 1.089183 + - -0.833657 + - - 1.051914 + - 0.67197 + - 0.844064 + - - 0.639088 + - -1.089111 + - -0.833759 + - - -1.692206 + - 0.005362 + - 1.108941 + - - 1.69222 + - -0.005458 + - 1.108921 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -175.3148969278492 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.048438 + - -0.66525 + - 0.850085 + - - -1.0e-06 + - 7.0e-06 + - -0.157274 + - - -0.638152 + - 1.088676 + - -0.821635 + - - 1.048449 + - 0.665176 + - 0.85013 + - - 0.638143 + - -1.088605 + - -0.821736 + - - -1.710643 + - 0.002177 + - 1.083059 + - - 1.710656 + - -0.00227 + - 1.083039 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -174.78148647384774 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.048438 + - -0.66525 + - 0.850085 + - - -1.0e-06 + - 7.0e-06 + - -0.157274 + - - -0.638152 + - 1.088676 + - -0.821635 + - - 1.048449 + - 0.665176 + - 0.85013 + - - 0.638143 + - -1.088605 + - -0.821736 + - - -1.710643 + - 0.002177 + - 1.083059 + - - 1.710656 + - -0.00227 + - 1.083039 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -168.51724454394494 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0328602712 + - -0.6676624745 + - 0.8389497268 + - - -1.1913e-06 + - 7.947e-06 + - -0.1554959579 + - - -0.6440094243 + - 1.0722529849 + - -0.8210227581 + - - 1.0328671491 + - 0.6675806372 + - 0.839006785 + - - 0.6440031495 + - -1.0721738484 + - -0.8211277273 + - - -1.6883125586 + - -0.0045547844 + - 1.1007544196 + - - 1.6883267954 + - 0.0044492391 + - 1.1007326964 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -170.1176957419471 + value: -167.22413340037653 class: ThermoData xyz_dict: coords: @@ -57,6 +645,55 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -161.82652469713474 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.035807 + - -0.65841 + - 0.83184 + - - -1.0e-06 + - 6.0e-06 + - -0.1595 + - - -0.631018 + - 1.07492 + - -0.825192 + - - 1.035818 + - 0.658338 + - 0.831883 + - - 0.631008 + - -1.074849 + - -0.825293 + - - -1.681842 + - 0.003443 + - 1.105975 + - - 1.681856 + - -0.003539 + - 1.105956 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index 4fdd7b4d9e..032433e620 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -6,13 +6,481 @@ adjacency_list: | 4 O u0 p2 c0 {3,D} 5 O u0 p2 c0 {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -88.0173941247898 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.721e-07 + - -1.174990908 + - -1.2449446836 + - - -5.95e-07 + - -0.5010881548 + - -2.339e-07 + - - -1.5441352603 + - 0.7887459523 + - 4.232e-07 + - - 1.5441375384 + - 0.7887432996 + - 1.6019e-06 + - - -3.3789e-06 + - -1.1749974426 + - 1.2449408482 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.20427368412813 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.721e-07 + - -1.174990908 + - -1.2449446836 + - - -5.95e-07 + - -0.5010881548 + - -2.339e-07 + - - -1.5441352603 + - 0.7887459523 + - 4.232e-07 + - - 1.5441375384 + - 0.7887432996 + - 1.6019e-06 + - - -3.3789e-06 + - -1.1749974426 + - 1.2449408482 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.69805520174226 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.721e-07 + - -1.174990908 + - -1.2449446836 + - - -5.95e-07 + - -0.5010881548 + - -2.339e-07 + - - -1.5441352603 + - 0.7887459523 + - 4.232e-07 + - - 1.5441375384 + - 0.7887432996 + - 1.6019e-06 + - - -3.3789e-06 + - -1.1749974426 + - 1.2449408482 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.21660789710232 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.721e-07 + - -1.174990908 + - -1.2449446836 + - - -5.95e-07 + - -0.5010881548 + - -2.339e-07 + - - -1.5441352603 + - 0.7887459523 + - 4.232e-07 + - - 1.5441375384 + - 0.7887432996 + - 1.6019e-06 + - - -3.3789e-06 + - -1.1749974426 + - 1.2449408482 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -73.46900180949332 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0e-06 + - -1.192631 + - -1.262587 + - - -1.0e-06 + - -0.51551 + - -1.0e-06 + - - -1.571295 + - 0.813597 + - 1.0e-06 + - - 1.571297 + - 0.813594 + - 3.0e-06 + - - -3.0e-06 + - -1.192636 + - 1.262582 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -73.87132400134928 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0e-06 + - -1.174781 + - -1.241112 + - - -1.0e-06 + - -0.501705 + - 0.0 + - - -1.552309 + - 0.788844 + - 1.0e-06 + - - 1.552311 + - 0.78884 + - 2.0e-06 + - - -2.0e-06 + - -1.174786 + - 1.241108 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -76.44140822777098 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0e-06 + - -1.185072 + - -1.249931 + - - -1.0e-06 + - -0.50743 + - -1.0e-06 + - - -1.570997 + - 0.801998 + - 1.0e-06 + - - 1.570999 + - 0.801994 + - 2.0e-06 + - - -2.0e-06 + - -1.185077 + - 1.249926 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -94.83783232327924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0e-06 + - -1.17237 + - -1.237334 + - - -1.0e-06 + - -0.488931 + - -1.0e-06 + - - -1.528263 + - 0.780046 + - 0.0 + - - 1.528264 + - 0.780042 + - 3.0e-06 + - - -2.0e-06 + - -1.172375 + - 1.237329 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.4865023818611 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0e-06 + - -1.190323 + - -1.258328 + - - -1.0e-06 + - -0.520548 + - -1.0e-06 + - - -1.591751 + - 0.813807 + - 0.0 + - - 1.591752 + - 0.813804 + - 3.0e-06 + - - -2.0e-06 + - -1.190327 + - 1.258324 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.78530707809556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0e-06 + - -1.188739 + - -1.256804 + - - -1.0e-06 + - -0.514471 + - -1.0e-06 + - - -1.579524 + - 0.809184 + - 1.0e-06 + - - 1.579525 + - 0.809181 + - 3.0e-06 + - - -2.0e-06 + - -1.188743 + - 1.256799 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -86.94335200963312 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0e-06 + - -1.188739 + - -1.256804 + - - -1.0e-06 + - -0.514471 + - -1.0e-06 + - - -1.579524 + - 0.809184 + - 1.0e-06 + - - 1.579525 + - 0.809181 + - 3.0e-06 + - - -2.0e-06 + - -1.188743 + - 1.256799 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -81.06486354163664 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.1751498859 + - -1.2447937085 + - - -4.661e-07 + - -0.501977542 + - -2.42e-07 + - - -1.5438186071 + - 0.7892391015 + - 4.123e-07 + - - 1.5438205329 + - 0.7892368423 + - 1.6114e-06 + - - -3.1601e-06 + - -1.1751564106 + - 1.244789892 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -83.01242097518688 + value: -79.90540825323058 class: ThermoData xyz_dict: coords: @@ -45,6 +513,45 @@ calculated_data: - Cl - Cl - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.37861286842865 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0e-06 + - -1.174781 + - -1.241112 + - - -1.0e-06 + - -0.501705 + - 0.0 + - - -1.552309 + - 0.788844 + - 1.0e-06 + - - 1.552311 + - 0.78884 + - 2.0e-06 + - - -2.0e-06 + - -1.174786 + - 1.241108 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index 08ff002b8f..ba1dedc7da 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -6,13 +6,481 @@ adjacency_list: | 4 Cl u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.373095880193105 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.20955e-05 + - 0.0004819846 + - 0.0002048507 + - - 0.6123786853 + - -1.1980366087 + - 1.1437719354 + - - -1.3644586633 + - 0.8592110551 + - 0.7208199874 + - - 1.281952125 + - 1.1510343381 + - -0.3890519514 + - - -0.5298502309 + - -0.8123788967 + - -1.4756122716 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.058962401007193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.20955e-05 + - 0.0004819846 + - 0.0002048507 + - - 0.6123786853 + - -1.1980366087 + - 1.1437719354 + - - -1.3644586633 + - 0.8592110551 + - 0.7208199874 + - - 1.281952125 + - 1.1510343381 + - -0.3890519514 + - - -0.5298502309 + - -0.8123788967 + - -1.4756122716 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.47064185556814 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.20955e-05 + - 0.0004819846 + - 0.0002048507 + - - 0.6123786853 + - -1.1980366087 + - 1.1437719354 + - - -1.3644586633 + - 0.8592110551 + - 0.7208199874 + - - 1.281952125 + - 1.1510343381 + - -0.3890519514 + - - -0.5298502309 + - -0.8123788967 + - -1.4756122716 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.524688225899354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.20955e-05 + - 0.0004819846 + - 0.0002048507 + - - 0.6123786853 + - -1.1980366087 + - 1.1437719354 + - - -1.3644586633 + - 0.8592110551 + - 0.7208199874 + - - 1.281952125 + - 1.1510343381 + - -0.3890519514 + - - -0.5298502309 + - -0.8123788967 + - -1.4756122716 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.9026854406106 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.8e-05 + - 8.8e-05 + - 8.8e-05 + - - 0.615866 + - -1.205291 + - 1.150918 + - - -1.372294 + - 0.864609 + - 0.725381 + - - 1.289266 + - 1.158179 + - -0.391465 + - - -0.532849 + - -0.817273 + - -1.484789 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.905807420371953 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4e-05 + - 4.6e-05 + - 2.6e-05 + - - 0.613375 + - -1.200282 + - 1.146279 + - - -1.366756 + - 0.86102 + - 0.722438 + - - 1.284061 + - 1.153396 + - -0.389855 + - - -0.530735 + - -0.813868 + - -1.478756 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.650827240619915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0e-06 + - 4.6e-05 + - 3.3e-05 + - - 0.616856 + - -1.207045 + - 1.152782 + - - -1.374431 + - 0.865851 + - 0.726477 + - - 1.291289 + - 1.159891 + - -0.392044 + - - -0.533752 + - -0.818431 + - -1.487116 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.51826115279079 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -8.0e-06 + - 6.2e-05 + - 2.6e-05 + - - 0.616413 + - -1.206217 + - 1.151975 + - - -1.373492 + - 0.865258 + - 0.726006 + - - 1.290413 + - 1.159101 + - -0.391782 + - - -0.533367 + - -0.817892 + - -1.486092 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.318276021511586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0e-05 + - 6.4e-05 + - 4.1e-05 + - - 0.61938 + - -1.212039 + - 1.157498 + - - -1.380079 + - 0.869436 + - 0.729476 + - - 1.2966 + - 1.16469 + - -0.393657 + - - -0.535932 + - -0.821839 + - -1.493225 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.02796617415017 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0e-05 + - 0.000101 + - 2.5e-05 + - - 0.618494 + - -1.210313 + - 1.155862 + - - -1.378145 + - 0.868182 + - 0.728472 + - - 1.294787 + - 1.163017 + - -0.393115 + - - -0.535157 + - -0.820674 + - -1.491112 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.446605772945542 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0e-05 + - 0.000101 + - 2.5e-05 + - - 0.618494 + - -1.210313 + - 1.155862 + - - -1.378145 + - 0.868182 + - 0.728472 + - - 1.294787 + - 1.163017 + - -0.393115 + - - -0.535157 + - -0.820674 + - -1.491112 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.354434637259725 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.17032e-05 + - 0.0004870382 + - 0.0002031494 + - - 0.5723232365 + - -1.2178749202 + - 1.1432428885 + - - -1.3518153473 + - 0.8864035998 + - 0.7111312907 + - - 1.3120068634 + - 1.1231668862 + - -0.3689217799 + - - -0.5325000337 + - -0.7918674616 + - -1.4855240991 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.612207151040856 + value: -22.47830075382872 class: ThermoData xyz_dict: coords: @@ -45,6 +513,45 @@ calculated_data: - Cl - Cl - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.855346069199317 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4e-05 + - 4.6e-05 + - 2.6e-05 + - - 0.613375 + - -1.200282 + - 1.146279 + - - -1.366756 + - 0.86102 + - 0.722438 + - - 1.284061 + - 1.153396 + - -0.389855 + - - -0.530735 + - -0.813868 + - -1.478756 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index a4a80e1c2b..f209a0752b 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -7,13 +7,541 @@ adjacency_list: | 5 C u0 p0 c0 {1,S} {2,S} {6,D} 6 C u0 p0 c0 {3,S} {4,S} {5,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -162.79023299484243 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.658438466 + - 3.5171e-06 + - 4.471e-07 + - - -0.6584165481 + - 1.39643e-05 + - 4.538e-07 + - - -1.3838012542 + - -1.0987585292 + - 4.791e-07 + - - -1.3837845952 + - 1.0987973827 + - 3.358e-07 + - - 1.383805727 + - -1.098780469 + - 3.358e-07 + - - 1.3838238978 + - 1.0987754423 + - 4.786e-07 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -159.01507573024196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.658438466 + - 3.5171e-06 + - 4.471e-07 + - - -0.6584165481 + - 1.39643e-05 + - 4.538e-07 + - - -1.3838012542 + - -1.0987585292 + - 4.791e-07 + - - -1.3837845952 + - 1.0987973827 + - 3.358e-07 + - - 1.383805727 + - -1.098780469 + - 3.358e-07 + - - 1.3838238978 + - 1.0987754423 + - 4.786e-07 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -161.18438731237237 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.658438466 + - 3.5171e-06 + - 4.471e-07 + - - -0.6584165481 + - 1.39643e-05 + - 4.538e-07 + - - -1.3838012542 + - -1.0987585292 + - 4.791e-07 + - - -1.3837845952 + - 1.0987973827 + - 3.358e-07 + - - 1.383805727 + - -1.098780469 + - 3.358e-07 + - - 1.3838238978 + - 1.0987754423 + - 4.786e-07 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -162.10642123579225 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.658438466 + - 3.5171e-06 + - 4.471e-07 + - - -0.6584165481 + - 1.39643e-05 + - 4.538e-07 + - - -1.3838012542 + - -1.0987585292 + - 4.791e-07 + - - -1.3837845952 + - 1.0987973827 + - 3.358e-07 + - - 1.383805727 + - -1.098780469 + - 3.358e-07 + - - 1.3838238978 + - 1.0987754423 + - 4.786e-07 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -152.12291266991173 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.663976 + - 3.0e-06 + - 0.0 + - - -0.663954 + - 1.4e-05 + - 0.0 + - - -1.381014 + - -1.095571 + - 0.0 + - - -1.380996 + - 1.095611 + - 0.0 + - - 1.381018 + - -1.095593 + - 0.0 + - - 1.381036 + - 1.095589 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -152.28348874160983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659364 + - 9.0e-06 + - 0.0 + - - -0.659342 + - 8.0e-06 + - 0.0 + - - -1.381326 + - -1.094491 + - 0.0 + - - -1.381304 + - 1.094529 + - 0.0 + - - 1.381326 + - -1.094512 + - 0.0 + - - 1.381348 + - 1.094508 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -157.08122917534047 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.660447 + - 3.0e-06 + - 0.0 + - - -0.660425 + - 1.4e-05 + - 0.0 + - - -1.386718 + - -1.100954 + - 0.0 + - - -1.386701 + - 1.100994 + - 0.0 + - - 1.386723 + - -1.100976 + - 0.0 + - - 1.38674 + - 1.100972 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -175.62092869031406 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.646456 + - 3.0e-06 + - 0.0 + - - -0.646434 + - 1.4e-05 + - 0.0 + - - -1.379481 + - -1.11006 + - 0.0 + - - -1.379464 + - 1.110099 + - 0.0 + - - 1.379485 + - -1.110082 + - 0.0 + - - 1.379503 + - 1.110078 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -169.9698219576798 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.660988 + - 3.0e-06 + - 0.0 + - - -0.660966 + - 1.4e-05 + - 0.0 + - - -1.387027 + - -1.103787 + - 0.0 + - - -1.38701 + - 1.103826 + - 0.0 + - - 1.387032 + - -1.103809 + - 0.0 + - - 1.387049 + - 1.103804 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -161.67092136874737 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.661756 + - 3.0e-06 + - 0.0 + - - -0.661735 + - 1.4e-05 + - 0.0 + - - -1.38337 + - -1.09845 + - 0.0 + - - -1.383353 + - 1.098489 + - 0.0 + - - 1.383375 + - -1.098472 + - 0.0 + - - 1.383392 + - 1.098467 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -162.774003416854 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.661756 + - 3.0e-06 + - 0.0 + - - -0.661735 + - 1.4e-05 + - 0.0 + - - -1.38337 + - -1.09845 + - 0.0 + - - -1.383353 + - 1.098489 + - 0.0 + - - 1.383375 + - -1.098472 + - 0.0 + - - 1.383392 + - 1.098467 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -165.35149632187427 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6583756151 + - 0.0 + - -0.0 + - - -0.6583756151 + - -0.0 + - 0.0 + - - -1.3833919474 + - 1.0990435496 + - 0.0 + - - -1.3833919474 + - -1.0990435496 + - 0.0 + - - 1.3833919474 + - 1.0990435496 + - -0.0 + - - 1.3833919474 + - -1.0990435496 + - -0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -163.97035142125875 + value: -167.02704198505342 class: ThermoData xyz_dict: coords: @@ -51,6 +579,50 @@ calculated_data: - F - F - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -166.49723821579036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659364 + - 9.0e-06 + - 0.0 + - - -0.659342 + - 8.0e-06 + - 0.0 + - - -1.381326 + - -1.094491 + - 0.0 + - - -1.381304 + - 1.094529 + - 0.0 + - - 1.381326 + - -1.094512 + - 0.0 + - - 1.381348 + - 1.094508 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index 2aec5712db..56d6fa10a0 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -6,13 +6,520 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -225.59459427956784 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.68632e-05 + - -4.4503e-06 + - 3.48319e-05 + - - -0.1635155956 + - 0.2742434228 + - -1.2833374863 + - - -0.9279177136 + - 0.6244066424 + - 0.7058561539 + - - -0.1058550764 + - -1.30468219 + - 0.18896323 + - - 1.1972704768 + - 0.4060350916 + - 0.3884948811 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -223.74319939160435 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.68632e-05 + - -4.4503e-06 + - 3.48319e-05 + - - -0.1635155956 + - 0.2742434228 + - -1.2833374863 + - - -0.9279177136 + - 0.6244066424 + - 0.7058561539 + - - -0.1058550764 + - -1.30468219 + - 0.18896323 + - - 1.1972704768 + - 0.4060350916 + - 0.3884948811 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -224.22792032852914 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.68632e-05 + - -4.4503e-06 + - 3.48319e-05 + - - -0.1635155956 + - 0.2742434228 + - -1.2833374863 + - - -0.9279177136 + - 0.6244066424 + - 0.7058561539 + - - -0.1058550764 + - -1.30468219 + - 0.18896323 + - - 1.1972704768 + - 0.4060350916 + - 0.3884948811 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -225.5312362622876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.68632e-05 + - -4.4503e-06 + - 3.48319e-05 + - - -0.1635155956 + - 0.2742434228 + - -1.2833374863 + - - -0.9279177136 + - 0.6244066424 + - 0.7058561539 + - - -0.1058550764 + - -1.30468219 + - 0.18896323 + - - 1.1972704768 + - 0.4060350916 + - 0.3884948811 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -219.6290990833285 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 6.0e-06 + - -4.0e-06 + - 7.0e-06 + - - -0.1627 + - 0.272881 + - -1.277082 + - - -0.923284 + - 0.62134 + - 0.702429 + - - -0.105319 + - -1.298255 + - 0.188037 + - - 1.191307 + - 0.404037 + - 0.386619 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -219.88576261978227 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-06 + - 1.0e-05 + - -3.0e-06 + - - -0.163014 + - 0.273387 + - -1.279586 + - - -0.925059 + - 0.622546 + - 0.70382 + - - -0.105528 + - -1.300774 + - 0.18839 + - - 1.193609 + - 0.404829 + - 0.38739 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -218.3937593274009 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.0e-06 + - -2.0e-06 + - -4.0e-06 + - - -0.163929 + - 0.27497 + - -1.286815 + - - -0.930301 + - 0.626056 + - 0.707783 + - - -0.106116 + - -1.308127 + - 0.189489 + - - 1.200358 + - 0.407101 + - 0.389558 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -233.56704500317807 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0e-06 + - -0.0 + - 2.0e-06 + - - -0.163802 + - 0.274749 + - -1.285791 + - - -0.92957 + - 0.625559 + - 0.707218 + - - -0.106038 + - -1.307093 + - 0.189334 + - - 1.199417 + - 0.406784 + - 0.389248 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -228.60507193277726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0e-06 + - -2.0e-06 + - 3.0e-06 + - - -0.164055 + - 0.275171 + - -1.287762 + - - -0.930995 + - 0.626521 + - 0.708301 + - - -0.106199 + - -1.309099 + - 0.189623 + - - 1.201256 + - 0.407408 + - 0.389847 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -223.22063523075795 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-06 + - -1.0e-06 + - 2.0e-06 + - - -0.163362 + - 0.274013 + - -1.282344 + - - -0.927077 + - 0.623882 + - 0.705322 + - - -0.105751 + - -1.303587 + - 0.188827 + - - 1.196199 + - 0.405691 + - 0.388204 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -223.49504413506293 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-06 + - -1.0e-06 + - 2.0e-06 + - - -0.163362 + - 0.274013 + - -1.282344 + - - -0.927077 + - 0.623882 + - 0.705322 + - - -0.105751 + - -1.303587 + - 0.188827 + - - 1.196199 + - 0.405691 + - 0.388204 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -228.31410005554994 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-05 + - 1.0e-06 + - 1.3e-05 + - - -0.164054 + - 0.275162 + - -1.287746 + - - -0.931015 + - 0.626518 + - 0.708296 + - - -0.106211 + - -1.309098 + - 0.189612 + - - 1.201279 + - 0.407415 + - 0.389837 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -228.35614976557645 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.00088e-05 + - -8.1335e-06 + - 3.58666e-05 + - - -0.1748534458 + - 0.3591494853 + - -1.2602876869 + - - -0.9332614168 + - 0.5594360335 + - 0.7511247594 + - - -0.0845524647 + - -1.315722646 + - 0.0991177527 + - - 1.1926473214 + - 0.3971425495 + - 0.4100212637 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -224.04000020059925 + value: -228.22265326933015 class: ThermoData xyz_dict: coords: @@ -45,6 +552,45 @@ calculated_data: - F - F - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -229.3684344588608 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-06 + - 1.0e-05 + - -3.0e-06 + - - -0.163014 + - 0.273387 + - -1.279586 + - - -0.925059 + - 0.622546 + - 0.70382 + - - -0.105528 + - -1.300774 + - 0.18839 + - - 1.193609 + - 0.404829 + - 0.38739 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index e65b495993..c7c524c637 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -17,13 +17,483 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.898500132568476 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2581394684 + - -0.1281796339 + - 0.216397567 + - - -0.87406592 + - -0.2269209229 + - -0.4006373192 + - - -0.0334147617 + - -1.3770226618 + - 0.1429619849 + - - 1.4184217874 + - -1.0568925698 + - -0.1833896572 + - - 1.6535451423 + - 0.3721223938 + - 0.2966131041 + - - 0.1167399654 + - 1.2828852017 + - -0.0747923284 + - - -2.8337201321 + - -1.0310678115 + - -0.0009474331 + - - -2.184454131 + - -0.012293349 + - 1.2987770519 + - - -2.811693032 + - 0.7240194505 + - -0.1784590923 + - - -0.9661340421 + - -0.330542284 + - -1.4842199769 + - - -0.1656108366 + - -1.4338551414 + - 1.228290953 + - - -0.3574810562 + - -2.3291687681 + - -0.2830276413 + - - 2.1150568151 + - -1.7520014489 + - 0.288135025 + - - 1.5719857446 + - -1.1108688782 + - -1.2641456847 + - - 2.4885597825 + - 0.8517845051 + - -0.210108502 + - - 1.8375707641 + - 0.3991908667 + - 1.3707084771 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.76932699181812 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2581394684 + - -0.1281796339 + - 0.216397567 + - - -0.87406592 + - -0.2269209229 + - -0.4006373192 + - - -0.0334147617 + - -1.3770226618 + - 0.1429619849 + - - 1.4184217874 + - -1.0568925698 + - -0.1833896572 + - - 1.6535451423 + - 0.3721223938 + - 0.2966131041 + - - 0.1167399654 + - 1.2828852017 + - -0.0747923284 + - - -2.8337201321 + - -1.0310678115 + - -0.0009474331 + - - -2.184454131 + - -0.012293349 + - 1.2987770519 + - - -2.811693032 + - 0.7240194505 + - -0.1784590923 + - - -0.9661340421 + - -0.330542284 + - -1.4842199769 + - - -0.1656108366 + - -1.4338551414 + - 1.228290953 + - - -0.3574810562 + - -2.3291687681 + - -0.2830276413 + - - 2.1150568151 + - -1.7520014489 + - 0.288135025 + - - 1.5719857446 + - -1.1108688782 + - -1.2641456847 + - - 2.4885597825 + - 0.8517845051 + - -0.210108502 + - - 1.8375707641 + - 0.3991908667 + - 1.3707084771 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.408830934325058 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2581394684 + - -0.1281796339 + - 0.216397567 + - - -0.87406592 + - -0.2269209229 + - -0.4006373192 + - - -0.0334147617 + - -1.3770226618 + - 0.1429619849 + - - 1.4184217874 + - -1.0568925698 + - -0.1833896572 + - - 1.6535451423 + - 0.3721223938 + - 0.2966131041 + - - 0.1167399654 + - 1.2828852017 + - -0.0747923284 + - - -2.8337201321 + - -1.0310678115 + - -0.0009474331 + - - -2.184454131 + - -0.012293349 + - 1.2987770519 + - - -2.811693032 + - 0.7240194505 + - -0.1784590923 + - - -0.9661340421 + - -0.330542284 + - -1.4842199769 + - - -0.1656108366 + - -1.4338551414 + - 1.228290953 + - - -0.3574810562 + - -2.3291687681 + - -0.2830276413 + - - 2.1150568151 + - -1.7520014489 + - 0.288135025 + - - 1.5719857446 + - -1.1108688782 + - -1.2641456847 + - - 2.4885597825 + - 0.8517845051 + - -0.210108502 + - - 1.8375707641 + - 0.3991908667 + - 1.3707084771 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.4931861255032 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.278225 + - -0.127914 + - 0.220422 + - - -0.886433 + - -0.226446 + - -0.396245 + - - -0.033276 + - -1.382669 + - 0.139139 + - - 1.429534 + - -1.060754 + - -0.176048 + - - 1.675496 + - 0.378538 + - 0.29165 + - - 0.119902 + - 1.307394 + - -0.070206 + - - -2.856841 + - -1.029604 + - -0.007583 + - - -2.216195 + - -0.019475 + - 1.306102 + - - -2.831292 + - 0.728248 + - -0.173228 + - - -0.97765 + - -0.317112 + - -1.482325 + - - -0.17107 + - -1.4612 + - 1.223679 + - - -0.349505 + - -2.332999 + - -0.303137 + - - 2.118451 + - -1.756526 + - 0.312268 + - - 1.598786 + - -1.131933 + - -1.255213 + - - 2.505091 + - 0.854008 + - -0.232148 + - - 1.870393 + - 0.419635 + - 1.36503 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.699434681962574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2573528809 + - -0.1286616252 + - 0.2175500036 + - - -0.8738232937 + - -0.227045468 + - -0.4011191808 + - - -0.0329430772 + - -1.3774906614 + - 0.1415866872 + - - 1.4189978395 + - -1.0562384434 + - -0.1828780826 + - - 1.6523994077 + - 0.3727962507 + - 0.2978330784 + - - 0.1161838047 + - 1.2828496623 + - -0.0755371289 + - - -2.8323032016 + - -1.0328107701 + - 0.0037216428 + - - -2.1821817932 + - -0.0094148237 + - 1.2994810851 + - - -2.8123719904 + - 0.7219015671 + - -0.1787997405 + - - -0.9673174209 + - -0.3312867493 + - -1.4846520967 + - - -0.1658130804 + - -1.4358710805 + - 1.2267765634 + - - -0.3558559609 + - -2.3294829791 + - -0.285732069 + - - 2.1154085576 + - -1.7512705151 + - 0.2892035265 + - - 1.5738517057 + - -1.1095152441 + - -1.2635120299 + - - 2.4880773182 + - 0.852592323 + - -0.20794368 + - - 1.8358970182 + - 0.3994033593 + - 1.3722158267 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.62256911505427 + value: -14.980830705058478 class: ThermoData xyz_dict: coords: @@ -111,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.100967233594458 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.261339 + - -0.127816 + - 0.219099 + - - -0.87583 + - -0.222473 + - -0.395312 + - - -0.034094 + - -1.377148 + - 0.139196 + - - 1.419435 + - -1.057457 + - -0.178186 + - - 1.656481 + - 0.374781 + - 0.291569 + - - 0.119197 + - 1.286765 + - -0.071251 + - - -2.832037 + - -1.033558 + - -0.001648 + - - -2.194698 + - -0.013431 + - 1.302429 + - - -2.817631 + - 0.722291 + - -0.177952 + - - -0.969785 + - -0.320749 + - -1.479223 + - - -0.169973 + - -1.449964 + - 1.222833 + - - -0.355556 + - -2.324602 + - -0.299318 + - - 2.110607 + - -1.74974 + - 0.306142 + - - 1.5839 + - -1.123903 + - -1.256584 + - - 2.489333 + - 0.850181 + - -0.223984 + - - 1.849156 + - 0.408013 + - 1.36435 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index dd95c3b9fb..4bb19b2f31 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -17,13 +17,1235 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.700937718711224 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1739816821 + - -0.76203059 + - 0.2020835868 + - - 1.2470525504 + - 0.6952483823 + - -0.2258737752 + - - -0.0033637746 + - 1.4387492069 + - 0.2369398919 + - - -1.2503522718 + - 0.6894796053 + - -0.2258566812 + - - -1.1703666203 + - -0.7674083753 + - 0.2020653707 + - - 0.0032840444 + - -1.3932508464 + - -0.2872944839 + - - 2.0149908021 + - -1.3356575482 + - -0.1860517256 + - - 1.1925729407 + - -0.8288667618 + - 1.3008092204 + - - 2.1507607015 + - 1.152355247 + - 0.1842014501 + - - 1.3221106392 + - 0.7378670081 + - -1.3162972149 + - - -0.0057155439 + - 2.4651011807 + - -0.1346440407 + - - -0.0034720588 + - 1.4960474983 + - 1.3313082479 + - - -2.1561561618 + - 1.1422986438 + - 0.1843630298 + - - -1.3257579812 + - 0.7318639995 + - -1.3162673367 + - - -2.0086980322 + - -1.3449809106 + - -0.1860091548 + - - -1.1886170553 + - -0.8342509614 + - 1.3007930377 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.29782362782599 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1739816821 + - -0.76203059 + - 0.2020835868 + - - 1.2470525504 + - 0.6952483823 + - -0.2258737752 + - - -0.0033637746 + - 1.4387492069 + - 0.2369398919 + - - -1.2503522718 + - 0.6894796053 + - -0.2258566812 + - - -1.1703666203 + - -0.7674083753 + - 0.2020653707 + - - 0.0032840444 + - -1.3932508464 + - -0.2872944839 + - - 2.0149908021 + - -1.3356575482 + - -0.1860517256 + - - 1.1925729407 + - -0.8288667618 + - 1.3008092204 + - - 2.1507607015 + - 1.152355247 + - 0.1842014501 + - - 1.3221106392 + - 0.7378670081 + - -1.3162972149 + - - -0.0057155439 + - 2.4651011807 + - -0.1346440407 + - - -0.0034720588 + - 1.4960474983 + - 1.3313082479 + - - -2.1561561618 + - 1.1422986438 + - 0.1843630298 + - - -1.3257579812 + - 0.7318639995 + - -1.3162673367 + - - -2.0086980322 + - -1.3449809106 + - -0.1860091548 + - - -1.1886170553 + - -0.8342509614 + - 1.3007930377 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.104275989019705 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1739816821 + - -0.76203059 + - 0.2020835868 + - - 1.2470525504 + - 0.6952483823 + - -0.2258737752 + - - -0.0033637746 + - 1.4387492069 + - 0.2369398919 + - - -1.2503522718 + - 0.6894796053 + - -0.2258566812 + - - -1.1703666203 + - -0.7674083753 + - 0.2020653707 + - - 0.0032840444 + - -1.3932508464 + - -0.2872944839 + - - 2.0149908021 + - -1.3356575482 + - -0.1860517256 + - - 1.1925729407 + - -0.8288667618 + - 1.3008092204 + - - 2.1507607015 + - 1.152355247 + - 0.1842014501 + - - 1.3221106392 + - 0.7378670081 + - -1.3162972149 + - - -0.0057155439 + - 2.4651011807 + - -0.1346440407 + - - -0.0034720588 + - 1.4960474983 + - 1.3313082479 + - - -2.1561561618 + - 1.1422986438 + - 0.1843630298 + - - -1.3257579812 + - 0.7318639995 + - -1.3162673367 + - - -2.0086980322 + - -1.3449809106 + - -0.1860091548 + - - -1.1886170553 + - -0.8342509614 + - 1.3007930377 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.62082271496158 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1739816821 + - -0.76203059 + - 0.2020835868 + - - 1.2470525504 + - 0.6952483823 + - -0.2258737752 + - - -0.0033637746 + - 1.4387492069 + - 0.2369398919 + - - -1.2503522718 + - 0.6894796053 + - -0.2258566812 + - - -1.1703666203 + - -0.7674083753 + - 0.2020653707 + - - 0.0032840444 + - -1.3932508464 + - -0.2872944839 + - - 2.0149908021 + - -1.3356575482 + - -0.1860517256 + - - 1.1925729407 + - -0.8288667618 + - 1.3008092204 + - - 2.1507607015 + - 1.152355247 + - 0.1842014501 + - - 1.3221106392 + - 0.7378670081 + - -1.3162972149 + - - -0.0057155439 + - 2.4651011807 + - -0.1346440407 + - - -0.0034720588 + - 1.4960474983 + - 1.3313082479 + - - -2.1561561618 + - 1.1422986438 + - 0.1843630298 + - - -1.3257579812 + - 0.7318639995 + - -1.3162673367 + - - -2.0086980322 + - -1.3449809106 + - -0.1860091548 + - - -1.1886170553 + - -0.8342509614 + - 1.3007930377 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.295826464293654 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.172563 + - -0.769453 + - 0.200167 + - - 1.250921 + - 0.694973 + - -0.221564 + - - -0.003345 + - 1.443683 + - 0.232568 + - - -1.25417 + - 0.689154 + - -0.221483 + - - -1.168987 + - -0.774924 + - 0.2002 + - - 0.003222 + - -1.388144 + - -0.272498 + - - 2.01905 + - -1.345095 + - -0.201182 + - - 1.21713 + - -0.838402 + - 1.308646 + - - 2.161528 + - 1.155139 + - 0.19401 + - - 1.333678 + - 0.741534 + - -1.320509 + - - -0.00576 + - 2.475818 + - -0.150636 + - - -0.003477 + - 1.51644 + - 1.335293 + - - -2.166874 + - 1.14508 + - 0.194165 + - - -1.337216 + - 0.735361 + - -1.320422 + - - -2.01279 + - -1.354483 + - -0.201163 + - - -1.21322 + - -0.844118 + - 1.308676 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.301099859627286 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.172829 + - -0.764705 + - 0.201578 + - - 1.247979 + - 0.694902 + - -0.222975 + - - -0.003354 + - 1.440874 + - 0.233651 + - - -1.251223 + - 0.689093 + - -0.222919 + - - -1.169268 + - -0.770148 + - 0.201631 + - - 0.003222 + - -1.392373 + - -0.275253 + - - 2.011337 + - -1.336769 + - -0.196322 + - - 1.206331 + - -0.832935 + - 1.300723 + - - 2.149958 + - 1.150647 + - 0.192486 + - - 1.329117 + - 0.740749 + - -1.31284 + - - -0.00574 + - 2.463916 + - -0.147178 + - - -0.003487 + - 1.508752 + - 1.327337 + - - -2.155294 + - 1.140637 + - 0.192582 + - - -1.332623 + - 0.734561 + - -1.312781 + - 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C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -54.28050729190304 + value: -52.475654977474655 class: ThermoData xyz_dict: coords: @@ -111,6 +1333,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.665352217143415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.172829 + - -0.764705 + - 0.201578 + - - 1.247979 + - 0.694902 + - -0.222975 + - - -0.003354 + - 1.440874 + - 0.233651 + - - -1.251223 + - 0.689093 + - -0.222919 + - - -1.169268 + - -0.770148 + - 0.201631 + - - 0.003222 + - -1.392373 + - -0.275253 + - - 2.011337 + - -1.336769 + - -0.196322 + - - 1.206331 + - -0.832935 + - 1.300723 + - - 2.149958 + - 1.150647 + - 0.192486 + - - 1.329117 + - 0.740749 + - -1.31284 + - - -0.00574 + - 2.463916 + - -0.147178 + - - -0.003487 + - 1.508752 + - 1.327337 + - - -2.155294 + - 1.140637 + - 0.192582 + - - -1.332623 + - 0.734561 + - -1.312781 + - - -2.005126 + - -1.346105 + - -0.196229 + - - -1.202402 + - -0.838531 + - 1.300778 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index 340de08659..b9cefd0110 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -17,13 +17,1235 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.82443300099621 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.708169718 + - 1.99527e-05 + - -0.1669614924 + - - 0.979144753 + - 1.272447984 + - 0.2581201831 + - - -0.4217249643 + - 1.3612122349 + - -0.332387188 + - - -1.4874386724 + - -2.46824e-05 + - 0.2001606956 + - - -0.4216734646 + - -1.3612150281 + - -0.3323927247 + - - 0.9791860944 + - -1.2724206705 + - 0.2581260675 + - - 2.7175995658 + - 3.46783e-05 + - 0.249781499 + - - 1.8213053743 + - 1.8145e-05 + - -1.2574959131 + - - 0.9077659108 + - 1.3083596713 + - 1.3488382968 + - - 1.5548021125 + - 2.146979929 + - -0.0581298677 + - - -0.3763065437 + - 1.3706633397 + - -1.425034828 + - - -0.9256323197 + - 2.2747956163 + - -0.0165990996 + - - -0.925560741 + - -2.2748168742 + - -0.0166381098 + - - -0.3762409086 + - -1.3706320162 + - -1.4250395865 + - - 0.9078067005 + - -1.3083368977 + - 1.3488443392 + - - 1.5548667878 + - -2.1469375114 + - -0.0581269324 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.8918869763263704 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.708559 + - 2.7e-05 + - -0.16386 + - - 0.97894 + - 1.274217 + - 0.255728 + - - -0.423448 + - 1.366012 + - -0.331732 + - - -1.493359 + - -2.1e-05 + - 0.182376 + - - -0.423408 + - -1.366019 + - -0.331741 + - - 0.978978 + - -1.274187 + - 0.255719 + - - 2.714824 + - 4.0e-05 + - 0.260608 + - - 1.830399 + - 3.2e-05 + - -1.253274 + - - 0.91282 + - 1.317528 + - 1.346478 + - - 1.554385 + - 2.146543 + - -0.06744 + - - -0.378159 + - 1.389348 + - -1.424226 + - - -0.92686 + - 2.275978 + - -0.004167 + - - -0.926793 + - -2.276003 + - -0.004181 + - - -0.378118 + - -1.389348 + - -1.424235 + - 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S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.728818377414218 + value: -15.086020631474076 class: ThermoData xyz_dict: coords: @@ -111,6 +1333,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.572325424691153 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.708559 + - 2.7e-05 + - -0.16386 + - - 0.97894 + - 1.274217 + - 0.255728 + - - -0.423448 + - 1.366012 + - -0.331732 + - - -1.493359 + - -2.1e-05 + - 0.182376 + - - -0.423408 + - -1.366019 + - -0.331741 + - - 0.978978 + - -1.274187 + - 0.255719 + - - 2.714824 + - 4.0e-05 + - 0.260608 + - - 1.830399 + - 3.2e-05 + - -1.253274 + - - 0.91282 + - 1.317528 + - 1.346478 + - 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C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.4084485464633 + value: -14.766877446632538 class: ThermoData xyz_dict: coords: @@ -111,6 +1333,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.918721446320031 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.466698 + - 0.194603 + - 0.048669 + - - -1.012114 + - 0.006047 + - -0.356076 + - - -0.121771 + - 1.165143 + - 0.089541 + - - 1.597461 + - 0.565197 + - 0.025871 + - - 1.113211 + - -1.191963 + - -0.106014 + - - -0.370282 + - -1.248101 + - 0.231642 + - - -2.561067 + - 0.249635 + - 1.136267 + - - -2.878863 + - 1.114038 + - -0.371087 + - - -3.081354 + - -0.637269 + - -0.300169 + - - -0.952251 + - -0.064411 + - -1.447489 + - - -0.22522 + - 2.035366 + - -0.557678 + - - -0.366966 + - 1.463362 + - 1.111086 + - - 1.298322 + - -1.539095 + - -1.122974 + - - 1.720228 + - -1.783739 + - 0.577041 + - - -0.506282 + - -1.245031 + - 1.317562 + - - -0.830269 + - -2.159261 + - -0.157297 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index 1d21c4d83a..7670c18323 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -14,13 +14,1040 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.09128929881046 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.001971905 + - -1.2450085745 + - 0.0045015345 + - - -1.1626196346 + - -0.4226244386 + - 0.1314091399 + - - -0.724638004 + - 0.9909379936 + - -0.2310190873 + - - 0.7299290773 + - 0.9864210018 + - 0.2336208938 + - - 1.1595497427 + - -0.426949582 + - -0.1370897228 + - - -1.5252605368 + - -0.4698138175 + - 1.1641437131 + - - -1.9412381121 + - -0.8143615087 + - -0.5242579521 + - - -1.334172415 + - 1.7548444395 + - 0.2496026131 + - - -0.7755467377 + - 1.1398053224 + - -1.3117039383 + - - 1.3427340025 + - 1.7501666349 + - -0.2431239827 + - - 0.7822520656 + - 1.128211157 + - 1.3152027983 + - - 1.9448346495 + - -0.8236095359 + - 0.5073595088 + - - 1.5088452358 + - -0.471883944 + - -1.1747623779 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.40416070768793 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.001971905 + - -1.2450085745 + - 0.0045015345 + - - -1.1626196346 + - -0.4226244386 + - 0.1314091399 + - - -0.724638004 + - 0.9909379936 + - -0.2310190873 + - - 0.7299290773 + - 0.9864210018 + - 0.2336208938 + - - 1.1595497427 + - -0.426949582 + - -0.1370897228 + - - -1.5252605368 + - -0.4698138175 + - 1.1641437131 + - - -1.9412381121 + - -0.8143615087 + - -0.5242579521 + - - -1.334172415 + - 1.7548444395 + - 0.2496026131 + - - -0.7755467377 + - 1.1398053224 + - -1.3117039383 + - - 1.3427340025 + - 1.7501666349 + - -0.2431239827 + - - 0.7822520656 + - 1.128211157 + - 1.3152027983 + - - 1.9448346495 + - -0.8236095359 + - 0.5073595088 + - - 1.5088452358 + - -0.471883944 + - -1.1747623779 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.51316149209166 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.001971905 + - -1.2450085745 + - 0.0045015345 + - - -1.1626196346 + - -0.4226244386 + - 0.1314091399 + - - -0.724638004 + - 0.9909379936 + - -0.2310190873 + - - 0.7299290773 + - 0.9864210018 + - 0.2336208938 + - - 1.1595497427 + - -0.426949582 + - -0.1370897228 + - - -1.5252605368 + - -0.4698138175 + - 1.1641437131 + - - -1.9412381121 + - -0.8143615087 + - -0.5242579521 + - - -1.334172415 + - 1.7548444395 + - 0.2496026131 + - - -0.7755467377 + - 1.1398053224 + - -1.3117039383 + - - 1.3427340025 + - 1.7501666349 + - -0.2431239827 + - - 0.7822520656 + - 1.128211157 + - 1.3152027983 + - - 1.9448346495 + - -0.8236095359 + - 0.5073595088 + - - 1.5088452358 + - -0.471883944 + - -1.1747623779 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.267422796789035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.001971905 + - -1.2450085745 + - 0.0045015345 + - - -1.1626196346 + - -0.4226244386 + - 0.1314091399 + - - -0.724638004 + - 0.9909379936 + - -0.2310190873 + - - 0.7299290773 + - 0.9864210018 + - 0.2336208938 + - - 1.1595497427 + - -0.426949582 + - -0.1370897228 + - - -1.5252605368 + - -0.4698138175 + - 1.1641437131 + - - -1.9412381121 + - -0.8143615087 + - -0.5242579521 + - - -1.334172415 + - 1.7548444395 + - 0.2496026131 + - - -0.7755467377 + - 1.1398053224 + - -1.3117039383 + - - 1.3427340025 + - 1.7501666349 + - -0.2431239827 + - - 0.7822520656 + - 1.128211157 + - 1.3152027983 + - - 1.9448346495 + - -0.8236095359 + - 0.5073595088 + - - 1.5088452358 + - -0.471883944 + - -1.1747623779 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.55555413343617 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.003279 + - -1.240519 + - -0.005158 + - - -1.159145 + - -0.426111 + - 0.127389 + - - -0.726803 + - 0.992091 + - -0.226532 + - - 0.730773 + - 0.987445 + - 0.228045 + - - 1.156421 + - -0.430886 + - -0.133395 + - - -1.524283 + - -0.478528 + - 1.160277 + - - -1.939615 + - -0.812814 + - -0.530916 + - - -1.333595 + - 1.751583 + - 0.265095 + - - -0.786735 + - 1.151083 + - -1.305413 + - - 1.34115 + - 1.74666 + - -0.259557 + - - 0.791441 + - 1.140432 + - 1.307752 + - - 1.935045 + - -0.824753 + - 0.522844 + - - 1.521324 + - -0.479548 + - -1.166549 + isotopes: + - 16 + - 12 + - 12 + - 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1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.661655860109654 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.003314 + - -1.253764 + - -0.00521 + - - -1.168465 + - -0.428581 + - 0.128926 + - - -0.730973 + - 0.995479 + - -0.227695 + - - 0.734956 + - 0.990809 + - 0.229216 + - - 1.165729 + - -0.433393 + - -0.134939 + - - -1.533778 + - -0.480999 + - 1.163425 + - - -1.95 + - -0.816935 + - -0.529767 + - - -1.336804 + - 1.759887 + - 0.262937 + - - -0.790019 + - 1.15517 + - -1.308613 + - - 1.344395 + - 1.754935 + - -0.257372 + - - 0.79474 + - 1.144501 + - 1.310963 + - - 1.945391 + - -0.828918 + - 0.521704 + - - 1.530838 + - -0.482056 + - -1.169693 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.34449807932545 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.003375 + - -1.250339 + - -0.005665 + - - -1.164673 + - -0.43114 + - 0.126138 + - - -0.73241 + - 0.997715 + - -0.224135 + - - 0.736347 + - 0.993047 + - 0.225625 + - - 1.161937 + - -0.435983 + - -0.132186 + - - -1.539648 + - -0.487226 + - 1.159644 + - - -1.947544 + - -0.817988 + - -0.535966 + - - -1.340272 + - 1.757811 + - 0.272473 + - - -0.79903 + - 1.163243 + - -1.304937 + - - 1.347822 + - 1.752872 + - -0.266942 + - - 0.803716 + - 1.152568 + - 1.307285 + - - 1.942539 + - -0.830147 + - 0.528291 + - - 1.537288 + - -0.488298 + - -1.165742 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.46125211107093 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.003375 + - -1.250339 + - -0.005665 + - - -1.164673 + - -0.43114 + - 0.126138 + - - -0.73241 + - 0.997715 + - -0.224135 + - - 0.736347 + - 0.993047 + - 0.225625 + - - 1.161937 + - -0.435983 + - -0.132186 + - - -1.539648 + - -0.487226 + - 1.159644 + - - -1.947544 + - -0.817988 + - -0.535966 + - - -1.340272 + - 1.757811 + - 0.272473 + - - -0.79903 + - 1.163243 + - -1.304937 + - - 1.347822 + - 1.752872 + - -0.266942 + - - 0.803716 + - 1.152568 + - 1.307285 + - - 1.942539 + - -0.830147 + - 0.528291 + - - 1.537288 + - -0.488298 + - -1.165742 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.543744101698906 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.003359 + - -1.253761 + - -0.00553 + - - -1.168456 + - -0.428573 + - 0.128923 + - - -0.730997 + - 0.995479 + - -0.227712 + - - 0.734934 + - 0.990811 + - 0.229197 + - - 1.165736 + - -0.433403 + - -0.134944 + - - -1.533557 + - -0.481013 + - 1.163501 + - - -1.950132 + - -0.816884 + - -0.529624 + - - -1.336822 + - 1.75989 + - 0.262925 + - - -0.790051 + - 1.155154 + - -1.308632 + - - 1.344379 + - 1.754931 + - -0.25739 + - - 0.794713 + - 1.144516 + - 1.310943 + - - 1.945256 + - -0.828968 + - 0.521848 + - - 1.531053 + - -0.482043 + - -1.169622 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.36807264257311 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0017770649 + - -1.2449257948 + - 0.0040424544 + - - -1.1615988717 + - -0.4230832236 + - 0.1319690932 + - - -0.7247170346 + - 0.9906284667 + - -0.2315522108 + - - 0.7294805866 + - 0.9865579794 + - 0.233891036 + - - 1.1588324232 + - -0.4269771075 + - -0.1370770453 + - - -1.5241643111 + - -0.4687228187 + - 1.1650698362 + - - -1.9414794797 + - -0.814042809 + - -0.5229961723 + - - -1.3344575877 + - 1.7551479793 + - 0.2479381144 + - - -0.7747168481 + - 1.1383907875 + - -1.3124872532 + - - 1.3421983753 + - 1.7509099237 + - -0.2420971707 + - - 0.7807394834 + - 1.1279436683 + - 1.3156311698 + - - 1.9446769276 + - -0.8223794522 + - 0.5078235918 + - - 1.5094373386 + - -0.4705976099 + - -1.1746069906 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.75508118294896 + value: -43.195075020975096 class: ThermoData xyz_dict: coords: @@ -93,6 +1120,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.15373910206937 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.003279 + - -1.240519 + - -0.005158 + - - -1.159145 + - -0.426111 + - 0.127389 + - - -0.726803 + - 0.992091 + - -0.226532 + - - 0.730773 + - 0.987445 + - 0.228045 + - - 1.156421 + - -0.430886 + - -0.133395 + - - -1.524283 + - -0.478528 + - 1.160277 + - - -1.939615 + - -0.812814 + - -0.530916 + - - -1.333595 + - 1.751583 + - 0.265095 + - - -0.786735 + - 1.151083 + - -1.305413 + - - 1.34115 + - 1.74666 + - -0.259557 + - - 0.791441 + - 1.140432 + - 1.307752 + - - 1.935045 + - -0.824753 + - 0.522844 + - - 1.521324 + - -0.479548 + - -1.166549 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index 62038ce1cc..a22cbaa0c7 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -14,13 +14,566 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.428510066366073 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2728790457 + - -0.7090341317 + - 0.2797647884 + - - 1.2729141922 + - 0.70901026 + - -0.2797058211 + - - -0.0550107695 + - 1.3298057467 + - 0.1394097056 + - - -1.2992400011 + - -7.334e-07 + - 2.84214e-05 + - - -0.0550124251 + - -1.3297861514 + - -0.1395110309 + - - 1.3335021917 + - -0.6716842043 + - 1.370510087 + - - 2.116662034 + - -1.2981951776 + - -0.0831527839 + - - 2.1166637362 + - 1.2981661565 + - 0.0832970566 + - - 1.3336639276 + - 0.671644299 + - -1.370442883 + - - -0.0152209253 + - 1.6804815769 + - 1.1706841397 + - - -0.3484250776 + - 2.1610880348 + - -0.4987403721 + - - -0.3484709586 + - -2.1611707611 + - 0.4984860958 + - - -0.0151551706 + - -1.6802925317 + - -1.1708419346 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.14127984691443 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2728790457 + - -0.7090341317 + - 0.2797647884 + - - 1.2729141922 + - 0.70901026 + - -0.2797058211 + - - -0.0550107695 + - 1.3298057467 + - 0.1394097056 + - - -1.2992400011 + - -7.334e-07 + - 2.84214e-05 + - - -0.0550124251 + - -1.3297861514 + - -0.1395110309 + - - 1.3335021917 + - -0.6716842043 + - 1.370510087 + - - 2.116662034 + - -1.2981951776 + - -0.0831527839 + - - 2.1166637362 + - 1.2981661565 + - 0.0832970566 + - - 1.3336639276 + - 0.671644299 + - -1.370442883 + - - -0.0152209253 + - 1.6804815769 + - 1.1706841397 + - - -0.3484250776 + - 2.1610880348 + - -0.4987403721 + - - -0.3484709586 + - -2.1611707611 + - 0.4984860958 + - - -0.0151551706 + - -1.6802925317 + - -1.1708419346 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.21751199298016 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2728790457 + - -0.7090341317 + - 0.2797647884 + - - 1.2729141922 + - 0.70901026 + - -0.2797058211 + - - -0.0550107695 + - 1.3298057467 + - 0.1394097056 + - - -1.2992400011 + - -7.334e-07 + - 2.84214e-05 + - - -0.0550124251 + - -1.3297861514 + - -0.1395110309 + - - 1.3335021917 + - -0.6716842043 + - 1.370510087 + - - 2.116662034 + - -1.2981951776 + - -0.0831527839 + - - 2.1166637362 + - 1.2981661565 + - 0.0832970566 + - - 1.3336639276 + - 0.671644299 + - -1.370442883 + - - -0.0152209253 + - 1.6804815769 + - 1.1706841397 + - - -0.3484250776 + - 2.1610880348 + - -0.4987403721 + - - -0.3484709586 + - -2.1611707611 + - 0.4984860958 + - - -0.0151551706 + - -1.6802925317 + - -1.1708419346 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.8362923640881395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2728790457 + - -0.7090341317 + - 0.2797647884 + - - 1.2729141922 + - 0.70901026 + - -0.2797058211 + - - -0.0550107695 + - 1.3298057467 + - 0.1394097056 + - - -1.2992400011 + - -7.334e-07 + - 2.84214e-05 + - - -0.0550124251 + - -1.3297861514 + - -0.1395110309 + - - 1.3335021917 + - -0.6716842043 + - 1.370510087 + - - 2.116662034 + - -1.2981951776 + - -0.0831527839 + - - 2.1166637362 + - 1.2981661565 + - 0.0832970566 + - - 1.3336639276 + - 0.671644299 + - -1.370442883 + - - -0.0152209253 + - 1.6804815769 + - 1.1706841397 + - - -0.3484250776 + - 2.1610880348 + - -0.4987403721 + - - -0.3484709586 + - -2.1611707611 + - 0.4984860958 + - - -0.0151551706 + - -1.6802925317 + - -1.1708419346 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.9877054896208185 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.274975 + - -0.713055 + - 0.273608 + - - 1.275012 + - 0.713049 + - -0.273574 + - - -0.060058 + - 1.334129 + - 0.134236 + - - -1.314321 + - 1.6e-05 + - -0.000104 + - - -0.060065 + - -1.334115 + - -0.134328 + - - 1.353195 + - -0.687712 + - 1.372963 + - - 2.122441 + - -1.305284 + - -0.10462 + - - 2.122451 + - 1.305266 + - 0.104734 + - - 1.353335 + - 0.687705 + - -1.372922 + - - -0.027891 + - 1.698349 + - 1.172459 + - - -0.350719 + - 2.172487 + - -0.514009 + - - -0.350799 + - -2.17247 + - 0.513888 + - - -0.027805 + - -1.698334 + - -1.172549 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.211477383367834 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.278103 + - -0.716295 + - 0.272741 + - - 1.278139 + - 0.716289 + - -0.272706 + - - -0.058317 + - 1.344445 + - 0.134668 + - - -1.322547 + - 1.6e-05 + - -0.000103 + - - -0.058324 + - -1.344431 + - -0.13476 + - - 1.3576 + - -0.694567 + - 1.364355 + - - 2.120644 + - -1.300225 + - -0.10954 + - - 2.120653 + - 1.300207 + - 0.109655 + - - 1.35774 + - 0.69456 + - -1.364313 + - - -0.032015 + - 1.702977 + - 1.165491 + - - -0.349958 + - 2.169226 + - -0.515832 + - - -0.350038 + - -2.16921 + - 0.51571 + - - -0.031931 + - -1.70296 + - -1.165581 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.070690986461865 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2730281542 + - -0.7091516874 + - 0.2793795849 + - - 1.2730653165 + - 0.7091264212 + - -0.2793177521 + - - -0.0552545719 + - 1.3294524846 + - 0.1392905998 + - - -1.299295226 + - -6.423e-07 + - 2.97794e-05 + - - -0.0552566216 + - -1.3294318687 + - -0.1393969457 + - - 1.3340528801 + - -0.6721997058 + - 1.3701432953 + - - 2.1167542238 + - -1.298120114 + - -0.0841252556 + - - 2.1167564505 + - 1.2980890201 + - 0.0842767105 + - - 1.3342231302 + - 0.6721577487 + - -1.3700728225 + - - -0.0152732685 + - 1.6812549925 + - 1.170331722 + - - -0.3480151376 + - 2.1606825473 + - -0.4994598498 + - - -0.3480636472 + - -2.160768666 + - 0.4991939722 + - - -0.0152046777 + - -1.681057644 + - -1.1704971638 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.292536317376369 + value: -7.893750002148525 class: ThermoData xyz_dict: coords: @@ -93,6 +646,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.003343972598583 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.273849 + - -0.711067 + - 0.274167 + - - 1.273885 + - 0.711062 + - -0.274132 + - - -0.057851 + - 1.330544 + - 0.134781 + - - -1.301483 + - 1.6e-05 + - -0.000103 + - - -0.057857 + - -1.33053 + - -0.134873 + - - 1.34854 + - -0.684217 + - 1.364258 + - - 2.113325 + - -1.29799 + - -0.103049 + - - 2.113334 + - 1.297972 + - 0.103163 + - - 1.34868 + - 0.684211 + - -1.364216 + - - -0.024507 + - 1.68799 + - 1.164494 + - - -0.347832 + - 2.158395 + - -0.510134 + - - -0.347911 + - -2.158378 + - 0.510013 + - - -0.024422 + - -1.687974 + - -1.164583 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index ceeb5be311..1e468629a3 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -21,13 +21,1381 @@ adjacency_list: | 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} calculated_data: + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.196441071463576 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4064944281 + - -0.2246210124 + - 0.3598536304 + - - 1.1508486781 + - 0.4421656131 + - 0.0688112566 + - - 1.3026822312 + - 1.6710347635 + - -0.6989294852 + - - 2.25246e-05 + - -0.293050279 + - 2.4658e-06 + - - -5.21782e-05 + - -1.9602537158 + - 7.65731e-05 + - - -1.1507800555 + - 0.4422190046 + - -0.068900253 + - - -2.4064113932 + - -0.2245350245 + - -0.3601233365 + - - -1.3027288521 + - 1.6709025214 + - 0.6991219019 + - - 3.130801077 + - 0.5336502681 + - 0.6592182652 + - - 2.7880997087 + - -0.7652887785 + - -0.5114132113 + - - 2.2726458094 + - -0.9381365752 + - 1.1674397426 + - - 2.0794668809 + - 1.5286539335 + - -1.4551856004 + - - 1.594381723 + - 2.509613028 + - -0.0622352261 + - - 0.376662629 + - 1.9191032868 + - -1.2085254554 + - - -2.7881206652 + - -0.7652784476 + - 0.5110511126 + - - -3.1306781265 + - 0.5337838674 + - -0.659465404 + - - -2.2724945039 + - -0.937954829 + - -1.1677821384 + - - -0.3767193257 + - 1.9190349236 + - 1.208705457 + - - -2.0794261525 + - 1.5282434424 + - 1.4554202037 + - - -1.5946181933 + - 2.509557196 + - 0.0626190014 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.492118111464194 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.412268 + - -0.211442 + - 0.36222 + - - 1.15695 + - 0.430807 + - 0.033373 + - - 1.291198 + - 1.659807 + - -0.730182 + - - 9.0e-06 + - -0.308641 + - -8.3e-05 + - - 2.0e-05 + - -1.979245 + - -0.000222 + - - -1.156942 + - 0.430796 + - -0.033417 + - - -2.412253 + - -0.211417 + - -0.362361 + - - -1.291202 + - 1.659675 + - 0.730331 + - - 3.123967 + - 0.558305 + - 0.696894 + - - 2.840685 + - -0.747122 + - -0.503569 + - - 2.263476 + - -0.942449 + - 1.165378 + - - 2.100895 + - 1.547192 + - -1.470692 + - - 1.531999 + - 2.525801 + - -0.090608 + - - 0.365957 + - 1.872722 + - -1.277448 + - - -2.840652 + - -0.747252 + - 0.503341 + - - -3.123967 + - 0.558376 + - -0.696895 + - - -2.26346 + - -0.942283 + - -1.165646 + - - -0.365962 + - 1.872513 + - 1.277629 + - - -2.100897 + - 1.546936 + - 1.470824 + - - -1.532013 + - 2.525767 + - 0.090894 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.634873783714873 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.408954 + - -0.215113 + - 0.35824 + - - 1.151874 + - 0.430964 + - 0.044853 + - - 1.29524 + - 1.661847 + - -0.714207 + - - 9.0e-06 + - -0.303282 + - -8.0e-05 + - - 2.0e-05 + - -1.970888 + - -0.000213 + - - -1.151865 + - 0.430957 + - -0.044897 + - - -2.408937 + - -0.215087 + - -0.358387 + - - -1.295247 + - 1.661717 + - 0.714359 + - - 3.114218 + - 0.551324 + - 0.684621 + - - 2.823745 + - -0.738187 + - -0.509702 + - - 2.268725 + - -0.941258 + - 1.154167 + - - 2.086728 + - 1.535796 + - -1.4586 + - - 1.56159 + - 2.505819 + - -0.071899 + - - 0.373512 + - 1.895563 + - -1.239373 + - - -2.823721 + - -0.738304 + - 0.509472 + - - -3.114211 + - 0.551394 + - -0.684645 + - - -2.268699 + - -0.941102 + - -1.154429 + - - -0.373521 + - 1.895361 + - 1.239562 + - - -2.086733 + - 1.535537 + - 1.458733 + - - -1.561607 + - 2.505788 + - 0.072185 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.36764465588192 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.413504 + - -0.211751 + - 0.370524 + - - 1.154909 + - 0.437157 + - 0.049101 + - - 1.302903 + - 1.660278 + - -0.730929 + - - 8.0e-06 + - -0.301313 + - -7.9e-05 + - - 5.0e-06 + - -1.972799 + - -0.000174 + - 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- 2.431372 + - -0.222748 + - 0.357865 + - - 1.150845 + - 0.411329 + - 0.022551 + - - 1.285758 + - 1.67631 + - -0.721628 + - - 9.0e-06 + - -0.315018 + - -8.1e-05 + - - 1.9e-05 + - -1.995669 + - -0.000214 + - - -1.150835 + - 0.411318 + - -0.022598 + - - -2.431355 + - -0.222721 + - -0.358014 + - - -1.285765 + - 1.676179 + - 0.721783 + - - 3.105875 + - 0.549162 + - 0.707032 + - - 2.863445 + - -0.715379 + - -0.50577 + - - 2.288325 + - -0.955521 + - 1.133798 + - - 2.080244 + - 1.566284 + - -1.451444 + - - 1.534231 + - 2.497853 + - -0.061382 + - - 0.371164 + - 1.89772 + - -1.24545 + - - -2.863421 + - -0.715494 + - 0.505543 + - - -3.105867 + - 0.549237 + - -0.707057 + - - -2.288299 + - -0.955368 + - -1.134063 + - - -0.371172 + - 1.897518 + - 1.245638 + - - -2.080247 + - 1.566027 + - 1.451582 + - - -1.534249 + - 2.497824 + - 0.061668 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.855837893953145 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.421838 + - -0.204648 + - 0.384458 + - - 1.158513 + - 0.441511 + - 0.050193 + - - 1.311192 + - 1.654748 + - -0.756199 + - - 9.0e-06 + - -0.301403 + - -8.0e-05 + - - 1.9e-05 + - -1.980635 + - -0.000213 + - - -1.158504 + - 0.441505 + - -0.050236 + - - -2.421821 + - -0.204616 + - -0.384604 + - - -1.311198 + - 1.654611 + - 0.75635 + - - 3.121618 + - 0.565209 + - 0.720402 + - - 2.851833 + - -0.729264 + - -0.477278 + - - 2.270187 + - -0.929697 + - 1.180488 + - - 2.069395 + - 1.485508 + - -1.529757 + - - 1.629181 + - 2.507058 + - -0.146532 + - - 0.373529 + - 1.900267 + - -1.248238 + - - -2.851808 + - -0.729375 + - 0.477049 + - - -3.12161 + - 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- -1.30542 + - 1.661732 + - 0.73526 + - - 3.120388 + - 0.556402 + - 0.709689 + - - 2.85568 + - -0.725496 + - -0.50296 + - - 2.272075 + - -0.950215 + - 1.152642 + - - 2.096567 + - 1.528194 + - -1.483964 + - - 1.578287 + - 2.515511 + - -0.102779 + - - 0.378804 + - 1.890653 + - -1.259252 + - - -2.855656 + - -0.725612 + - 0.502731 + - - -3.120381 + - 0.556477 + - -0.709713 + - - -2.272049 + - -0.950059 + - -1.152906 + - - -0.378813 + - 1.890448 + - 1.259441 + - - -2.096572 + - 1.527931 + - 1.484095 + - - -1.578304 + - 2.515475 + - 0.103068 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.427781625287888 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.795719607473409 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4054917124 + - -0.2242664592 + - 0.3617347075 + - - 1.1506076986 + - 0.4437406893 + - 0.0711723923 + - - 1.3035262756 + - 1.6684198597 + - -0.7029234266 + - - 2.95353e-05 + - -0.2932494569 + - -5.0e-06 + - - -3.56328e-05 + - -1.9583756701 + - 0.0001048924 + - - -1.1505345961 + - 0.443793533 + - -0.0713154648 + - - -2.4053877246 + - -0.2241904235 + - -0.3621020974 + - - -1.3036270578 + - 1.6681906533 + - 0.7032017941 + - - 3.1314545746 + - 0.5335489414 + - 0.6585653584 + - - 2.7850720395 + - -0.768078431 + - -0.5085765471 + - - 2.2712908514 + - -0.9359083584 + - 1.1709744927 + - - 2.0738692344 + - 1.5197502841 + - -1.4647769693 + - - 1.6042485061 + - 2.5078121125 + - -0.0714087645 + - - 0.3747763699 + - 1.91910233 + - -1.2061991657 + - - -2.7851654526 + - -0.7679765688 + - 0.5081398939 + - - -3.1312703322 + - 0.5336556686 + - -0.6590565189 + - - -2.2710573123 + - -0.9358225646 + - -1.1713270946 + - - -0.3748796199 + - 1.9189784314 + - 1.2064285282 + - - -2.0738128018 + - 1.5190934709 + - 1.4651385608 + - - -1.6046640939 + - 2.5076908086 + - 0.0719855893 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.9733160359056425 + value: 7.063301002285665 class: ThermoData xyz_dict: coords: @@ -135,6 +1503,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.845855962730582 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.408954 + - -0.215113 + - 0.35824 + - - 1.151874 + - 0.430964 + - 0.044853 + - - 1.29524 + - 1.661847 + - -0.714207 + - - 9.0e-06 + - -0.303282 + - -8.0e-05 + - - 2.0e-05 + - -1.970888 + - -0.000213 + - - -1.151865 + - 0.430957 + - -0.044897 + - - -2.408937 + - -0.215087 + - -0.358387 + - - -1.295247 + - 1.661717 + - 0.714359 + - - 3.114218 + - 0.551324 + - 0.684621 + - - 2.823745 + - -0.738187 + - -0.509702 + - - 2.268725 + - -0.941258 + - 1.154167 + - - 2.086728 + - 1.535796 + - -1.4586 + - - 1.56159 + - 2.505819 + - -0.071899 + - - 0.373512 + - 1.895563 + - -1.239373 + - - -2.823721 + - -0.738304 + - 0.509472 + - - -3.114211 + - 0.551394 + - -0.684645 + - - -2.268699 + - -0.941102 + - -1.154429 + - - -0.373521 + - 1.895361 + - 1.239562 + - - -2.086733 + - 1.535537 + - 1.458733 + - - -1.561607 + - 2.505788 + - 0.072185 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index bdec73d885..e3bf0b92bd 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -11,13 +11,845 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.412406465883683 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0841613557 + - -0.0643154728 + - 0.0 + - - -0.3374280147 + - 0.1290918712 + - -1.1419406816 + - - -1.3274576845 + - -0.154011201 + - 0.0 + - - -0.3374280147 + - 0.1290918712 + - 1.1419406816 + - - -0.3976343409 + - 1.1477232741 + - -1.5224945446 + - - -0.3449902792 + - -0.571016134 + - -1.9732410045 + - - -1.6157233361 + - -1.2045354319 + - 0.0 + - - -2.2317263461 + - 0.4551337021 + - 0.0 + - - -0.3976343409 + - 1.1477232741 + - 1.5224945446 + - - -0.3449902792 + - -0.571016134 + - 1.9732410045 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.857811662196141 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0841613557 + - -0.0643154728 + - 0.0 + - - -0.3374280147 + - 0.1290918712 + - -1.1419406816 + - - -1.3274576845 + - -0.154011201 + - 0.0 + - - -0.3374280147 + - 0.1290918712 + - 1.1419406816 + - - -0.3976343409 + - 1.1477232741 + - -1.5224945446 + - - -0.3449902792 + - -0.571016134 + - -1.9732410045 + - - -1.6157233361 + - -1.2045354319 + - 0.0 + - - -2.2317263461 + - 0.4551337021 + - 0.0 + - - -0.3976343409 + - 1.1477232741 + - 1.5224945446 + - - -0.3449902792 + - -0.571016134 + - 1.9732410045 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.298533044228758 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0841613557 + - -0.0643154728 + - 0.0 + - - -0.3374280147 + - 0.1290918712 + - -1.1419406816 + - - -1.3274576845 + - -0.154011201 + - 0.0 + - - -0.3374280147 + - 0.1290918712 + - 1.1419406816 + - - -0.3976343409 + - 1.1477232741 + - -1.5224945446 + - - -0.3449902792 + - -0.571016134 + - -1.9732410045 + - - -1.6157233361 + - -1.2045354319 + - 0.0 + - - -2.2317263461 + - 0.4551337021 + - 0.0 + - - -0.3976343409 + - 1.1477232741 + - 1.5224945446 + - - -0.3449902792 + - -0.571016134 + - 1.9732410045 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.649541212598804 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0841613557 + - -0.0643154728 + - 0.0 + - - -0.3374280147 + - 0.1290918712 + - -1.1419406816 + - - -1.3274576845 + - -0.154011201 + - 0.0 + - - -0.3374280147 + - 0.1290918712 + - 1.1419406816 + - - -0.3976343409 + - 1.1477232741 + - -1.5224945446 + - - -0.3449902792 + - -0.571016134 + - -1.9732410045 + - - -1.6157233361 + - -1.2045354319 + - 0.0 + - - -2.2317263461 + - 0.4551337021 + - 0.0 + - - -0.3976343409 + - 1.1477232741 + - 1.5224945446 + - - -0.3449902792 + - -0.571016134 + - 1.9732410045 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.522246130633857 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.100775 + - -0.008511 + - 0.0 + - - -0.333912 + - 0.123828 + - -1.146065 + - - -1.32561 + - -0.142098 + - 0.0 + - - -0.333912 + - 0.123828 + - 1.146065 + - - -0.413874 + - 1.134262 + - -1.573933 + - - -0.328043 + - -0.610282 + - -1.963598 + - - -1.6489 + - -1.192912 + - 0.0 + - - -2.225457 + - 0.491776 + - 0.0 + - - -0.413874 + - 1.134262 + - 1.573933 + - - -0.328043 + - -0.610282 + - 1.963598 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.678919354765096 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086659 + - -0.03272 + - 0.0 + - - -0.336342 + - 0.12648 + - -1.144333 + - - -1.325835 + - -0.147637 + - 0.0 + - - -0.336342 + - 0.12648 + - 1.144333 + - - -0.406978 + - 1.136476 + - -1.547021 + - - -0.335798 + - -0.590947 + - -1.961977 + - - -1.631215 + - -1.193628 + - 0.0 + - - -2.222223 + - 0.473836 + - 0.0 + - - -0.406978 + - 1.136476 + - 1.547021 + - - -0.335798 + - -0.590947 + - 1.961977 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.83922920156459 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.099632 + - -0.042434 + - 0.0 + - - -0.339563 + - 0.127467 + - -1.148261 + - - -1.327377 + - -0.149576 + - 0.0 + - - -0.339563 + - 0.127467 + - 1.148261 + - - -0.404413 + - 1.140265 + - -1.544636 + - - -0.339603 + - -0.585237 + - -1.96975 + - - -1.628598 + - -1.19679 + - 0.0 + - - -2.227351 + - 0.467679 + - 0.0 + - - -0.404413 + - 1.140265 + - 1.544636 + - - -0.339603 + - -0.585237 + - 1.96975 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.04034576814415771 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.105439 + - 0.098498 + - 0.0 + - - -0.327711 + - 0.11641 + - -1.162978 + - - -1.342946 + - -0.125199 + - -0.0 + - - -0.327711 + - 0.11641 + - 1.162978 + - - -0.444987 + - 1.078066 + - -1.63761 + - - -0.292267 + - -0.662378 + - -1.907413 + - - -1.698738 + - -1.145044 + - -0.0 + - - -2.184676 + - 0.55142 + - 0.0 + - - -0.444987 + - 1.078066 + - 1.63761 + - - -0.292267 + - -0.662378 + - 1.907413 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.112234704923519 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.111867 + - -0.005507 + - -0.0 + - - -0.339321 + - 0.124812 + - -1.154128 + - - -1.330196 + - -0.142786 + - 0.0 + - - -0.339321 + - 0.124812 + - 1.154128 + - - -0.414246 + - 1.128477 + - -1.574558 + - - -0.32639 + - -0.609201 + - -1.95867 + - - -1.651147 + - -1.186064 + - 0.0 + - - -2.221462 + - 0.490051 + - 0.0 + - - -0.414246 + - 1.128477 + - 1.574558 + - - -0.32639 + - -0.609201 + - 1.95867 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.498402559300898 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.10735 + - -0.021276 + - 0.0 + - - -0.338685 + - 0.12605 + - -1.15345 + - - -1.329724 + - -0.145348 + - -0.0 + - - -0.338685 + - 0.12605 + - 1.15345 + - - -0.408362 + - 1.134737 + - -1.566643 + - - -0.331763 + - -0.599107 + - -1.9679 + - - -1.642826 + - -1.192305 + - 0.0 + - - -2.228033 + - 0.479439 + - -0.0 + - - -0.408362 + - 1.134737 + - 1.566643 + - - -0.331763 + - -0.599107 + - 1.9679 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.6826071033979 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.10735 + - -0.021276 + - 0.0 + - - -0.338685 + - 0.12605 + - -1.15345 + - - -1.329724 + - -0.145348 + - -0.0 + - - -0.338685 + - 0.12605 + - 1.15345 + - - -0.408362 + - 1.134737 + - -1.566643 + - - -0.331763 + - -0.599107 + - -1.9679 + - - -1.642826 + - -1.192305 + - 0.0 + - - -2.228033 + - 0.479439 + - -0.0 + - - -0.408362 + - 1.134737 + - 1.566643 + - - -0.331763 + - -0.599107 + - 1.9679 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.536407638362402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.111903 + - -0.004846 + - 0.0 + - - -0.339292 + - 0.124766 + - -1.154173 + - - -1.330177 + - -0.142669 + - -0.0 + - - -0.339292 + - 0.124766 + - 1.154173 + - - -0.414438 + - 1.12823 + - -1.575038 + - - -0.326179 + - -0.609577 + - -1.958412 + - - -1.651476 + - -1.185846 + - -0.0 + - - -2.221285 + - 0.490391 + - -0.0 + - - -0.414438 + - 1.12823 + - 1.575038 + - - -0.326179 + - -0.609577 + - 1.958412 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.704610184577788 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.084154219 + - -0.0635097527 + - 0.0 + - - -0.3370372074 + - 0.1274944222 + - -1.1423314707 + - - -1.3277825169 + - -0.1518393197 + - 2.0e-10 + - - -0.3370372074 + - 0.1274944222 + - 1.1423314707 + - - -0.3972082901 + - 1.1447106153 + - -1.5269747865 + - - -0.3455415741 + - -0.5756570245 + - -1.9712268264 + - - -1.6199098535 + - -1.2013359814 + - 0.0 + - - -2.2299157704 + - 0.4604880014 + - 0.0 + - - -0.3972082901 + - 1.1447106153 + - 1.5269747865 + - - -0.3455415741 + - -0.5756570245 + - 1.9712268264 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.156370269085532 + value: 14.310374337959413 class: ThermoData xyz_dict: coords: @@ -75,6 +907,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.091965077962282 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086659 + - -0.03272 + - 0.0 + - - -0.336342 + - 0.12648 + - -1.144333 + - - -1.325835 + - -0.147637 + - 0.0 + - - -0.336342 + - 0.12648 + - 1.144333 + - - -0.406978 + - 1.136476 + - -1.547021 + - - -0.335798 + - -0.590947 + - -1.961977 + - - -1.631215 + - -1.193628 + - 0.0 + - - -2.222223 + - 0.473836 + - 0.0 + - - -0.406978 + - 1.136476 + - 1.547021 + - - -0.335798 + - -0.590947 + - 1.961977 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index 5894def9a3..c5d7064793 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -8,13 +8,650 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.155409650225604 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7991664389 + - -0.7399582804 + - -4.47768e-05 + - - 0.7993795811 + - 0.7397761087 + - -2.23334e-05 + - - -0.8510860791 + - 0.000148493 + - 0.0001279156 + - - 1.0786839045 + - -1.2482767585 + - 0.9127042548 + - - 1.0785035698 + - -1.2482487373 + - -0.9128648079 + - - 1.078864047 + - 1.2480134108 + - -0.9128267544 + - - 1.0790440975 + - 1.2479859849 + - 0.9127420896 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.406528674493675 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7991664389 + - -0.7399582804 + - -4.47768e-05 + - - 0.7993795811 + - 0.7397761087 + - -2.23334e-05 + - - -0.8510860791 + - 0.000148493 + - 0.0001279156 + - - 1.0786839045 + - -1.2482767585 + - 0.9127042548 + - - 1.0785035698 + - -1.2482487373 + - -0.9128648079 + - - 1.078864047 + - 1.2480134108 + - -0.9128267544 + - - 1.0790440975 + - 1.2479859849 + - 0.9127420896 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.089121222083136 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7991664389 + - -0.7399582804 + - -4.47768e-05 + - - 0.7993795811 + - 0.7397761087 + - -2.23334e-05 + - - -0.8510860791 + - 0.000148493 + - 0.0001279156 + - - 1.0786839045 + - -1.2482767585 + - 0.9127042548 + - - 1.0785035698 + - -1.2482487373 + - -0.9128648079 + - - 1.078864047 + - 1.2480134108 + - -0.9128267544 + - - 1.0790440975 + - 1.2479859849 + - 0.9127420896 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.41217329766247 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7991664389 + - -0.7399582804 + - -4.47768e-05 + - - 0.7993795811 + - 0.7397761087 + - -2.23334e-05 + - - -0.8510860791 + - 0.000148493 + - 0.0001279156 + - - 1.0786839045 + - -1.2482767585 + - 0.9127042548 + - - 1.0785035698 + - -1.2482487373 + - -0.9128648079 + - - 1.078864047 + - 1.2480134108 + - -0.9128267544 + - - 1.0790440975 + - 1.2479859849 + - 0.9127420896 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.325888058540432 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.795521 + - -0.739913 + - -4.5e-05 + - - 0.795735 + - 0.739732 + - -2.2e-05 + - - -0.860872 + - 0.00015 + - 0.00013 + - - 1.082952 + - -1.258266 + - 0.91977 + - - 1.082771 + - -1.258238 + - -0.919931 + - - 1.083134 + - 1.258002 + - -0.919893 + - - 1.083315 + - 1.257974 + - 0.919808 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.43492091749398 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.79877 + - -0.738804 + - -4.5e-05 + - - 0.798983 + - 0.738622 + - -2.3e-05 + - - -0.85215 + - 0.000148 + - 0.000129 + - - 1.079147 + - -1.248485 + - 0.912916 + - - 1.078968 + - -1.248457 + - -0.913077 + - - 1.079329 + - 1.248222 + - -0.913039 + - - 1.079508 + - 1.248194 + - 0.912954 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.98605229637546 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.802691 + - -0.739546 + - -4.5e-05 + - - 0.802904 + - 0.739363 + - -2.3e-05 + - - -0.862362 + - 0.000149 + - 0.00013 + - - 1.07974 + - -1.251781 + - 0.912328 + - - 1.07956 + - -1.251753 + - -0.912489 + - - 1.079922 + - 1.251517 + - -0.912451 + - - 1.080101 + - 1.25149 + - 0.912366 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.142629669126976 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.799847 + - -0.745164 + - -4.5e-05 + - - 0.800062 + - 0.744982 + - -2.3e-05 + - - -0.857352 + - 0.000148 + - 0.000129 + - - 1.079909 + - -1.245373 + - 0.905082 + - - 1.07973 + - -1.245346 + - -0.905243 + - - 1.08009 + - 1.24511 + - -0.905205 + - - 1.080269 + - 1.245083 + - 0.90512 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.344154887333605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8065 + - -0.740332 + - -4.6e-05 + - - 0.806714 + - 0.740148 + - -2.3e-05 + - - -0.870026 + - 0.00015 + - 0.00013 + - - 1.07975 + - -1.254447 + - 0.914069 + - - 1.07957 + - -1.25442 + - -0.91423 + - - 1.079933 + - 1.254184 + - -0.914192 + - - 1.080113 + - 1.254157 + - 0.914108 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.377909334854747 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.805146 + - -0.740837 + - -4.6e-05 + - - 0.80536 + - 0.740653 + - -2.3e-05 + - - -0.868548 + - 0.00015 + - 0.00013 + - - 1.080058 + - -1.256499 + - 0.914142 + - - 1.079878 + - -1.256471 + - -0.914304 + - - 1.080241 + - 1.256235 + - -0.914265 + - - 1.080421 + - 1.256208 + - 0.914181 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.176987219898528 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.805146 + - -0.740837 + - -4.6e-05 + - - 0.80536 + - 0.740653 + - -2.3e-05 + - - -0.868548 + - 0.00015 + - 0.00013 + - - 1.080058 + - -1.256499 + - 0.914142 + - - 1.079878 + - -1.256471 + - -0.914304 + - - 1.080241 + - 1.256235 + - -0.914265 + - - 1.080421 + - 1.256208 + - 0.914181 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.630947510329436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8065 + - -0.740325 + - -4.6e-05 + - - 0.806714 + - 0.740141 + - -2.3e-05 + - - -0.870023 + - 0.00015 + - 0.00013 + - - 1.07975 + - -1.254448 + - 0.914065 + - - 1.07957 + - -1.25442 + - -0.914226 + - - 1.079932 + - 1.254185 + - -0.914188 + - - 1.080112 + - 1.254157 + - 0.914103 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.291015026436042 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7982853674 + - -0.7402507014 + - -4.46303e-05 + - - 0.7984986931 + - 0.7400687526 + - -2.22185e-05 + - - -0.8507315078 + - 0.0001483664 + - 0.000127959 + - - 1.0790356419 + - -1.2482443696 + - 0.9126500031 + - - 1.0788555036 + - -1.2482159769 + - -0.9128106745 + - - 1.0792159139 + - 1.2479806622 + - -0.9127726523 + - - 1.0793959475 + - 1.2479534878 + - 0.912687801 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.45675177460293 + value: 18.366377627231536 class: ThermoData xyz_dict: coords: @@ -57,6 +694,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.517196507902806 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.79877 + - -0.738804 + - -4.5e-05 + - - 0.798983 + - 0.738622 + - -2.3e-05 + - - -0.85215 + - 0.000148 + - 0.000129 + - - 1.079147 + - -1.248485 + - 0.912916 + - - 1.078968 + - -1.248457 + - -0.913077 + - - 1.079329 + - 1.248222 + - -0.913039 + - - 1.079508 + - 1.248194 + - 0.912954 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index e1bae51f82..bf0b03111f 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -10,13 +10,721 @@ adjacency_list: | 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.8152433077813925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2333059776 + - -1.1006991969 + - 0.0003397298 + - - 0.2752236762 + - 0.0592098182 + - 0.0072352037 + - - -1.3576078507 + - -0.118412449 + - -0.0001565369 + - - 0.86793397 + - 1.2639490444 + - 0.0001130605 + - - 2.0012671943 + - -0.9732692239 + - 0.7664507234 + - - 1.7312998264 + - -1.1528370933 + - -0.9705612675 + - - 0.6993303411 + - -2.0287003918 + - 0.1710341079 + - - 0.2947591952 + - 2.0899860059 + - -0.0179323679 + - - 1.8683533412 + - 1.3607128476 + - 0.0072723703 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.873223879481269 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2333059776 + - -1.1006991969 + - 0.0003397298 + - - 0.2752236762 + - 0.0592098182 + - 0.0072352037 + - - -1.3576078507 + - -0.118412449 + - -0.0001565369 + - - 0.86793397 + - 1.2639490444 + - 0.0001130605 + - - 2.0012671943 + - -0.9732692239 + - 0.7664507234 + - - 1.7312998264 + - -1.1528370933 + - -0.9705612675 + - - 0.6993303411 + - -2.0287003918 + - 0.1710341079 + - - 0.2947591952 + - 2.0899860059 + - -0.0179323679 + - - 1.8683533412 + - 1.3607128476 + - 0.0072723703 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.947584145324767 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2333059776 + - -1.1006991969 + - 0.0003397298 + - - 0.2752236762 + - 0.0592098182 + - 0.0072352037 + - - -1.3576078507 + - -0.118412449 + - -0.0001565369 + - - 0.86793397 + - 1.2639490444 + - 0.0001130605 + - - 2.0012671943 + - -0.9732692239 + - 0.7664507234 + - - 1.7312998264 + - -1.1528370933 + - -0.9705612675 + - - 0.6993303411 + - -2.0287003918 + - 0.1710341079 + - - 0.2947591952 + - 2.0899860059 + - -0.0179323679 + - - 1.8683533412 + - 1.3607128476 + - 0.0072723703 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.170750518884891 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2333059776 + - -1.1006991969 + - 0.0003397298 + - - 0.2752236762 + - 0.0592098182 + - 0.0072352037 + - - -1.3576078507 + - -0.118412449 + - -0.0001565369 + - - 0.86793397 + - 1.2639490444 + - 0.0001130605 + - - 2.0012671943 + - -0.9732692239 + - 0.7664507234 + - - 1.7312998264 + - -1.1528370933 + - -0.9705612675 + - - 0.6993303411 + - -2.0287003918 + - 0.1710341079 + - - 0.2947591952 + - 2.0899860059 + - -0.0179323679 + - - 1.8683533412 + - 1.3607128476 + - 0.0072723703 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.273260538704227 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.235022 + - -1.103141 + - -0.002078 + - - 0.277004 + - 0.06244 + - -0.00225 + - - -1.361418 + - -0.119538 + - -0.06691 + - - 0.867804 + - 1.271674 + - 0.022036 + - - 2.057002 + - -0.94808 + - 0.714979 + - - 1.676125 + - -1.213898 + - -1.005917 + - - 0.703627 + - -2.027278 + - 0.24627 + - - 0.286248 + - 2.099696 + - -0.004258 + - - 1.872453 + - 1.378066 + - 0.061924 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.884739709264574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.0352958507603554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.235 + - -1.104201 + - -0.000776 + - - 0.272869 + - 0.061694 + - 0.00411 + - - -1.372859 + - -0.115273 + - -0.015405 + - - 0.866871 + - 1.269016 + - 0.007493 + - - 2.018479 + - -0.972594 + - 0.754969 + - - 1.726921 + - -1.174747 + - -0.978446 + - - 0.703147 + - -2.033803 + - 0.188331 + - - 0.294727 + - 2.097998 + - -0.012326 + - - 1.868711 + - 1.371849 + - 0.015846 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.568641801881873 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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- 0.716736 + - -2.01856 + - 0.267883 + - - 0.292834 + - 2.099634 + - -0.000835 + - - 1.869267 + - 1.376614 + - 0.077632 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.8445349241647264 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2332194191 + - -1.1005004347 + - 0.0002678524 + - - 0.2741100474 + - 0.0589834418 + - 0.0062839168 + - - -1.3576065122 + - -0.1181601015 + - -0.0001273928 + - - 0.8687038923 + - 1.2633692682 + - -4.21906e-05 + - - 1.9837598871 + - -0.9838291347 + - 0.7852066941 + - - 1.7532737319 + - -1.1375254366 + - -0.9597450665 + - - 0.6961854556 + - -2.0309673651 + - 0.1460729204 + - - 0.294681102 + - 2.088568372 + - -0.0155125774 + - - 1.8688999734 + - 1.359832269 + - 0.0070010322 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.8332863045667782 + value: 1.8012222343926163 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index fd2670588d..321eae1c45 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -10,13 +10,721 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.200212339036415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1830525139 + - 4.168e-07 + - 0.0 + - - -0.0037739364 + - 1.229481868 + - 0.0 + - - -1.2621810479 + - 0.7112280912 + - 0.0 + - - -1.2621801025 + - -0.7112289158 + - 0.0 + - - -0.0037721477 + - -1.2294812462 + - 0.0 + - - 0.2869417124 + - 2.2673991308 + - 0.0 + - - -2.1556431756 + - 1.3181165023 + - 0.0 + - - -2.1556389586 + - -1.31812245 + - 0.0 + - - 0.2869436075 + - -2.267398635 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.46840598452072 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1830525139 + - 4.168e-07 + - 0.0 + - - -0.0037739364 + - 1.229481868 + - 0.0 + - - -1.2621810479 + - 0.7112280912 + - 0.0 + - - -1.2621801025 + - -0.7112289158 + - 0.0 + - - -0.0037721477 + - -1.2294812462 + - 0.0 + - - 0.2869417124 + - 2.2673991308 + - 0.0 + - - -2.1556431756 + - 1.3181165023 + - 0.0 + - - -2.1556389586 + - -1.31812245 + - 0.0 + - - 0.2869436075 + - -2.267398635 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.598329655149957 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1830525139 + - 4.168e-07 + - 0.0 + - - -0.0037739364 + - 1.229481868 + - 0.0 + - - -1.2621810479 + - 0.7112280912 + - 0.0 + - - -1.2621801025 + - -0.7112289158 + - 0.0 + - - -0.0037721477 + - -1.2294812462 + - 0.0 + - - 0.2869417124 + - 2.2673991308 + - 0.0 + - - -2.1556431756 + - 1.3181165023 + - 0.0 + - - -2.1556389586 + - -1.31812245 + - 0.0 + - - 0.2869436075 + - -2.267398635 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.957249288770075 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1830525139 + - 4.168e-07 + - 0.0 + - - -0.0037739364 + - 1.229481868 + - 0.0 + - - -1.2621810479 + - 0.7112280912 + - 0.0 + - - -1.2621801025 + - -0.7112289158 + - 0.0 + - - -0.0037721477 + - -1.2294812462 + - 0.0 + - - 0.2869417124 + - 2.2673991308 + - 0.0 + - - -2.1556431756 + - 1.3181165023 + - 0.0 + - - -2.1556389586 + - -1.31812245 + - 0.0 + - - 0.2869436075 + - -2.267398635 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.94075108770871 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.195186 + - 1.0e-06 + - 0.0 + - - -0.000472 + - 1.235933 + - 0.0 + - - -1.265088 + - 0.713801 + - 0.0 + - - -1.265087 + - -0.713803 + - 0.0 + - - -0.00047 + - -1.235933 + - 0.0 + - - 0.291815 + - 2.284805 + - 0.0 + - - -2.166979 + - 1.326364 + - 0.0 + - - -2.166976 + - -1.326368 + - 0.0 + - - 0.291819 + - -2.284804 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.25253804500108 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.181182 + - 1.0e-06 + - 0.0 + - - -0.003238 + - 1.229202 + - 0.0 + - - -1.261031 + - 0.709813 + - 0.0 + - - -1.261029 + - -0.709816 + - 0.0 + - - -0.003236 + - -1.229202 + - 0.0 + - - 0.286092 + - 2.267621 + - 0.0 + - - -2.155544 + - 1.315818 + - 0.0 + - - -2.155542 + - -1.315822 + - 0.0 + - - 0.286095 + - -2.267621 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.60630416353559 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.191555 + - 1.0e-06 + - 0.0 + - - -0.003225 + - 1.234848 + - 0.0 + - - -1.263894 + - 0.711126 + - 0.0 + - - -1.263893 + - -0.711129 + - 0.0 + - - -0.003223 + - -1.234848 + - 0.0 + - - 0.287475 + - 2.272257 + - 0.0 + - - -2.159264 + - 1.315606 + - 0.0 + - - -2.159262 + - -1.31561 + - 0.0 + - - 0.28748 + - -2.272256 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.692830928115728 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.195591 + - 1.0e-06 + - 0.0 + - - -0.007525 + - 1.232283 + - -0.0 + - - -1.253697 + - 0.719012 + - 0.0 + - - -1.253696 + - -0.719014 + - -0.0 + - - -0.007522 + - -1.232283 + - 0.0 + - - 0.263153 + - 2.264533 + - 0.0 + - - -2.142857 + - 1.312152 + - -0.0 + - - -2.142855 + - -1.312156 + - 0.0 + - - 0.263156 + - -2.264533 + - -0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.128485659787485 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.197739 + - 1.0e-06 + - 0.0 + - - -0.004563 + - 1.239591 + - -0.0 + - - -1.265421 + - 0.712771 + - -0.0 + - - -1.26542 + - -0.712774 + - 0.0 + - - -0.004561 + - -1.239591 + - 0.0 + - - 0.290802 + - 2.277257 + - -0.0 + - - -2.162817 + - 1.317353 + - -0.0 + - - -2.162815 + - -1.317357 + - 0.0 + - - 0.290805 + - -2.277257 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.042287170686606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.196331 + - 1.0e-06 + - 0.0 + - - -0.004814 + - 1.24015 + - 0.0 + - - -1.264623 + - 0.712982 + - -0.0 + - - -1.264622 + - -0.712984 + - 0.0 + - - -0.004811 + - -1.24015 + - -0.0 + - - 0.291586 + - 2.277858 + - -0.0 + - - -2.163445 + - 1.316515 + - 0.0 + - - -2.163443 + - -1.316519 + - -0.0 + - - 0.29159 + - -2.277857 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.103323744227929 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.196331 + - 1.0e-06 + - 0.0 + - - -0.004814 + - 1.24015 + - 0.0 + - - -1.264623 + - 0.712982 + - -0.0 + - - -1.264622 + - -0.712984 + - 0.0 + - - -0.004811 + - -1.24015 + - -0.0 + - - 0.291586 + - 2.277858 + - -0.0 + - - -2.163445 + - 1.316515 + - 0.0 + - - -2.163443 + - -1.316519 + - -0.0 + - - 0.29159 + - -2.277857 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.83895579931854 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1829777521 + - 4.473e-07 + - 0.0 + - - -0.0037348882 + - 1.2293218721 + - 0.0 + - - -1.2620663557 + - 0.7111834895 + - 0.0 + - - -1.2620653455 + - -0.7111843617 + - 0.0 + - - -0.0037330124 + - -1.2293212466 + - 0.0 + - - 0.2867111141 + - 2.2673158956 + - 0.0 + - - -2.1557375398 + - 1.3177483697 + - 0.0 + - - -2.1557331329 + - -1.3177545551 + - 0.0 + - - 0.2867131356 + - -2.2673153867 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.405000952062437 + value: 29.568998140734017 class: ThermoData xyz_dict: coords: @@ -69,6 +777,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.95014388036669 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.181182 + - 1.0e-06 + - 0.0 + - - -0.003238 + - 1.229202 + - 0.0 + - - -1.261031 + - 0.709813 + - 0.0 + - - -1.261029 + - -0.709816 + - 0.0 + - - -0.003236 + - -1.229202 + - 0.0 + - - 0.286092 + - 2.267621 + - 0.0 + - - -2.155544 + - 1.315818 + - 0.0 + - - -2.155542 + - -1.315822 + - 0.0 + - - 0.286095 + - -2.267621 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index 908448d37c..343f383500 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -9,13 +9,661 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.976628873240272 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0427781671 + - -1.1422868548 + - 0.0474354297 + - - -0.3126059819 + - 1.3467e-06 + - 1.3681e-06 + - - -1.04279346 + - 1.1422773419 + - -0.0474289922 + - - 1.3464063547 + - 4.9971e-06 + - -5.911e-07 + - - -2.0057635814 + - -1.1435574018 + - -0.2447804221 + - - -0.5281367292 + - -1.9996815702 + - -0.04969848 + - - -2.0057895075 + - 1.1435291644 + - 0.2447517956 + - - -0.5281745769 + - 1.9996883651 + - 0.0496832927 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.241027810505869 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0427781671 + - -1.1422868548 + - 0.0474354297 + - - -0.3126059819 + - 1.3467e-06 + - 1.3681e-06 + - - -1.04279346 + - 1.1422773419 + - -0.0474289922 + - - 1.3464063547 + - 4.9971e-06 + - -5.911e-07 + - - -2.0057635814 + - -1.1435574018 + - -0.2447804221 + - - -0.5281367292 + - -1.9996815702 + - -0.04969848 + - - -2.0057895075 + - 1.1435291644 + - 0.2447517956 + - - -0.5281745769 + - 1.9996883651 + - 0.0496832927 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.709912564983091 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0427781671 + - -1.1422868548 + - 0.0474354297 + - - -0.3126059819 + - 1.3467e-06 + - 1.3681e-06 + - - -1.04279346 + - 1.1422773419 + - -0.0474289922 + - - 1.3464063547 + - 4.9971e-06 + - -5.911e-07 + - - -2.0057635814 + - -1.1435574018 + - -0.2447804221 + - - -0.5281367292 + - -1.9996815702 + - -0.04969848 + - - -2.0057895075 + - 1.1435291644 + - 0.2447517956 + - - -0.5281745769 + - 1.9996883651 + - 0.0496832927 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.104669881154872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0427781671 + - -1.1422868548 + - 0.0474354297 + - - -0.3126059819 + - 1.3467e-06 + - 1.3681e-06 + - - -1.04279346 + - 1.1422773419 + - -0.0474289922 + - - 1.3464063547 + - 4.9971e-06 + - -5.911e-07 + - - -2.0057635814 + - -1.1435574018 + - -0.2447804221 + - - -0.5281367292 + - -1.9996815702 + - -0.04969848 + - - -2.0057895075 + - 1.1435291644 + - 0.2447517956 + - - -0.5281745769 + - 1.9996883651 + - 0.0496832927 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.492520123044766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.039716 + - -1.14682 + - 0.031264 + - - -0.312836 + - 0.0 + - -3.0e-06 + - - -1.039734 + - 1.146809 + - -0.031276 + - - 1.352539 + - 1.4e-05 + - 4.0e-06 + - - -2.019297 + - -1.158586 + - -0.221166 + - - -0.520622 + - -2.009356 + - -0.055972 + - - -2.019317 + - 1.158559 + - 0.221147 + - - -0.520655 + - 2.009353 + - 0.055965 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.619360365136263 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.041405 + - -1.141831 + - 0.039666 + - - -0.313758 + - 1.0e-06 + - -3.0e-06 + - - -1.041423 + - 1.141821 + - -0.039676 + - - 1.346106 + - 1.3e-05 + - 3.0e-06 + - - -2.007218 + - -1.14794 + - -0.237865 + - - -0.527333 + - -1.998869 + - -0.049742 + - - -2.007239 + - 1.147914 + - 0.237846 + - - -0.527366 + - 1.998867 + - 0.049734 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.7964299436477074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.047473 + - -1.144468 + - 0.055187 + - - -0.313059 + - 0.0 + - 1.0e-06 + - - -1.047491 + - 1.144457 + - -0.055197 + - - 1.349158 + - 1.4e-05 + - 3.0e-06 + - - -2.000718 + - -1.150416 + - -0.271887 + - - -0.52964 + - -2.000897 + - -0.039362 + - - -2.000739 + - 1.150391 + - 0.271868 + - - -0.529673 + - 2.000895 + - 0.039352 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.950761839085889 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.027068 + - -1.138709 + - -0.056731 + - - -0.318861 + - 1.0e-06 + - -3.0e-06 + - - -1.027087 + - 1.138699 + - 0.05672 + - - 1.366139 + - 1.4e-05 + - 4.0e-06 + - - -2.024392 + - -1.159444 + - -0.057785 + - - -0.531961 + - -2.002419 + - -0.099746 + - - -2.024411 + - 1.159418 + - 0.057766 + - - -0.531994 + - 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- -1.047601 + - -1.145969 + - 0.061795 + - - -0.314461 + - 1.0e-06 + - -3.0e-06 + - - -1.047619 + - 1.145958 + - -0.061806 + - - 1.354523 + - 1.4e-05 + - 4.0e-06 + - - -2.0036 + - -1.153079 + - -0.260747 + - - -0.528612 + - -2.001055 + - -0.04989 + - - -2.00362 + - 1.153053 + - 0.260728 + - - -0.528645 + - 2.001053 + - 0.049883 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.3719975524636117 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.047601 + - -1.145969 + - 0.061795 + - - -0.314461 + - 1.0e-06 + - -3.0e-06 + - - -1.047619 + - 1.145958 + - -0.061806 + - - 1.354523 + - 1.4e-05 + - 4.0e-06 + - - -2.0036 + - -1.153079 + - -0.260747 + - - -0.528612 + - -2.001055 + - -0.04989 + - - -2.00362 + - 1.153053 + - 0.260728 + - - -0.528645 + - 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value: -2.2563372315846935 + value: 0.8610156819681242 class: ThermoData xyz_dict: coords: @@ -63,6 +711,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.9247049259561274 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.041405 + - -1.141831 + - 0.039666 + - - -0.313758 + - 1.0e-06 + - -3.0e-06 + - - -1.041423 + - 1.141821 + - -0.039676 + - - 1.346106 + - 1.3e-05 + - 3.0e-06 + - - -2.007218 + - -1.14794 + - -0.237865 + - - -0.527333 + - -1.998869 + - -0.049742 + - - -2.007239 + - 1.147914 + - 0.237846 + - - -0.527366 + - 1.998867 + - 0.049734 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index a9419601bb..01e6376ab3 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -16,13 +16,636 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.62162463658017 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8929753278 + - 0.0043711991 + - 0.000117087 + - - 1.1880531329 + - 1.2011464039 + - 2.60868e-05 + - - -0.1973537431 + - 1.1927861659 + - -0.0001219856 + - - -0.9067441446 + - -0.0065059164 + - -0.0001500222 + - - -0.1898341591 + - -1.1973321283 + - -0.0001199808 + - - 1.1990339743 + - -1.1950791605 + - 2.68523e-05 + - - -2.4117989328 + - -0.00248645 + - 0.000127996 + - - 2.975400758 + - 0.0090430621 + - 0.0001931476 + - - 1.7210413239 + - 2.1435778507 + - 2.12987e-05 + - - -0.7410227631 + - 2.1309915948 + - -0.0002545324 + - - -0.7257114347 + - -2.1394862421 + - -0.0002563782 + - - 1.7383037659 + - -2.133907006 + - 2.17241e-05 + - - -2.8027845764 + - 0.5167491415 + - -0.8765166548 + - - -2.8088230324 + - -1.0168850882 + - -0.004452279 + - - -2.8023927734 + - 0.508516005 + - 0.8818074729 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.24415441212563 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8929753278 + - 0.0043711991 + - 0.000117087 + - - 1.1880531329 + - 1.2011464039 + - 2.60868e-05 + - - -0.1973537431 + - 1.1927861659 + - -0.0001219856 + - - -0.9067441446 + - -0.0065059164 + - -0.0001500222 + - - -0.1898341591 + - -1.1973321283 + - -0.0001199808 + - - 1.1990339743 + - -1.1950791605 + - 2.68523e-05 + - - -2.4117989328 + - -0.00248645 + - 0.000127996 + - - 2.975400758 + - 0.0090430621 + - 0.0001931476 + - - 1.7210413239 + - 2.1435778507 + - 2.12987e-05 + - - -0.7410227631 + - 2.1309915948 + - -0.0002545324 + - - -0.7257114347 + - -2.1394862421 + - -0.0002563782 + - - 1.7383037659 + - -2.133907006 + - 2.17241e-05 + - - -2.8027845764 + - 0.5167491415 + - -0.8765166548 + - - -2.8088230324 + - -1.0168850882 + - -0.004452279 + - - -2.8023927734 + - 0.508516005 + - 0.8818074729 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.240246274151357 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8929753278 + - 0.0043711991 + - 0.000117087 + - - 1.1880531329 + - 1.2011464039 + - 2.60868e-05 + - - -0.1973537431 + - 1.1927861659 + - -0.0001219856 + - - -0.9067441446 + - -0.0065059164 + - -0.0001500222 + - - -0.1898341591 + - -1.1973321283 + - -0.0001199808 + - - 1.1990339743 + - -1.1950791605 + - 2.68523e-05 + - - -2.4117989328 + - -0.00248645 + - 0.000127996 + - - 2.975400758 + - 0.0090430621 + - 0.0001931476 + - - 1.7210413239 + - 2.1435778507 + - 2.12987e-05 + - - -0.7410227631 + - 2.1309915948 + - -0.0002545324 + - - -0.7257114347 + - -2.1394862421 + - -0.0002563782 + - - 1.7383037659 + - -2.133907006 + - 2.17241e-05 + - - -2.8027845764 + - 0.5167491415 + - -0.8765166548 + - - -2.8088230324 + - -1.0168850882 + - -0.004452279 + - - -2.8023927734 + - 0.508516005 + - 0.8818074729 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.61759622060692 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8929753278 + - 0.0043711991 + - 0.000117087 + - - 1.1880531329 + - 1.2011464039 + - 2.60868e-05 + - - -0.1973537431 + - 1.1927861659 + - -0.0001219856 + - - -0.9067441446 + - -0.0065059164 + - -0.0001500222 + - - -0.1898341591 + - -1.1973321283 + - -0.0001199808 + - - 1.1990339743 + - -1.1950791605 + - 2.68523e-05 + - - -2.4117989328 + - -0.00248645 + - 0.000127996 + - - 2.975400758 + - 0.0090430621 + - 0.0001931476 + - - 1.7210413239 + - 2.1435778507 + - 2.12987e-05 + - - -0.7410227631 + - 2.1309915948 + - -0.0002545324 + - - -0.7257114347 + - -2.1394862421 + - -0.0002563782 + - - 1.7383037659 + - -2.133907006 + - 2.17241e-05 + - - -2.8027845764 + - 0.5167491415 + - -0.8765166548 + - - -2.8088230324 + - -1.0168850882 + - -0.004452279 + - - -2.8023927734 + - 0.508516005 + - 0.8818074729 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.23494300424207 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.903012 + - 0.00593 + - 0.013752 + - - 1.19695 + - 1.205998 + - -0.059773 + - - -0.196653 + - 1.198988 + - -0.076143 + - - -0.913353 + - -0.002517 + - -0.017893 + - - -0.191165 + - -1.199558 + - 0.052456 + - - 1.202879 + - -1.198138 + - 0.069096 + - - -2.420316 + - -0.003399 + - -0.002213 + - - 2.995125 + - 0.009162 + - 0.024159 + - - 1.735096 + - 2.155546 + - -0.108012 + - - -0.740768 + - 2.145664 + - -0.137586 + - - -0.730638 + - -2.149964 + - 0.092775 + - - 1.745406 + - -2.144899 + - 0.122539 + - - -2.829236 + - 0.830955 + - -0.590271 + - - -2.826912 + - -0.940259 + - -0.409225 + - - -2.801084 + - 0.101991 + - 1.02681 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.72218077286894 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.902324 + - 0.005747 + - 0.009411 + - - 1.197464 + - 1.204568 + - -0.068065 + - - -0.194758 + - 1.198026 + - -0.080632 + - - -0.909928 + - -0.001443 + - -0.013714 + - - -0.189852 + - -1.19745 + - 0.059619 + - - 1.202499 + - -1.19674 + - 0.072508 + - - -2.41923 + - -0.003271 + - 0.002493 + - - 2.987197 + - 0.008414 + - 0.016055 + - - 1.732032 + - 2.147537 + - -0.12321 + - - -0.736445 + - 2.137492 + - -0.145267 + - - -0.727661 + - -2.14024 + - 0.105157 + - - 1.740938 + - -2.137507 + - 0.127576 + - - -2.826805 + - 0.844013 + - -0.556846 + - - -2.823294 + - -0.922653 + - -0.431303 + - - -2.806137 + - 0.069007 + - 1.026688 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.388455788600137 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8928193076 + - 0.0043657621 + - 0.0001169775 + - - 1.1879844202 + - 1.2010438312 + - 2.62844e-05 + - - -0.1972822638 + - 1.1927071734 + - -0.0001221074 + - - -0.9066263848 + - -0.0064986524 + - -0.0001515358 + - - -0.189788557 + - -1.1972683541 + - -0.0001210801 + - - 1.1989087156 + - -1.1949763209 + - 2.73905e-05 + - - -2.4117096736 + - -0.0024507059 + - 0.0001283529 + - - 2.9752720715 + - 0.0090166815 + - 0.000193637 + - - 1.7209842644 + - 2.1434989444 + - 2.1098e-05 + - - -0.7409966142 + - 2.13091976 + - -0.0002518881 + - - -0.7256247832 + - -2.1394637267 + - -0.0002538349 + - - 1.7381550601 + - -2.1338437437 + - 2.30079e-05 + - - -2.8026968297 + - 0.5167165884 + - -0.8765722377 + - - -2.8086253176 + - -1.0169044801 + - -0.0044270716 + - - -2.802301236 + - 0.5085235758 + - 0.881841598 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.449262516671011 + value: 14.800188986784732 class: ThermoData xyz_dict: coords: @@ -105,6 +728,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.899785028621586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.892049 + - 0.005809 + - 0.011078 + - - 1.190419 + - 1.199085 + - -0.068022 + - - -0.195777 + - 1.192382 + - -0.08221 + - - -0.907511 + - -0.001556 + - -0.016349 + - - -0.190943 + - -1.191917 + - 0.059244 + - - 1.195354 + - -1.191234 + - 0.07378 + - - -2.411145 + - -0.003278 + - 0.001051 + - - 2.974586 + - 0.008546 + - 0.019643 + - - 1.724277 + - 2.139795 + - -0.122249 + - - -0.735689 + - 2.130366 + - -0.147925 + - - -0.72697 + - -2.133295 + - 0.105028 + - - 1.733036 + - -2.129583 + - 0.13102 + - - -2.815258 + - 0.843552 + - -0.554689 + - - -2.811924 + - -0.919272 + - -0.434285 + - - -2.786161 + - 0.066101 + - 1.025358 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index afe9ab430f..32918e1a06 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -6,13 +6,455 @@ adjacency_list: | 3 Cl u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.185341681749696 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -8.31585e-05 + - 0.0005735917 + - -0.2402961124 + - - 0.0843640595 + - -1.6777360051 + - 0.0282484232 + - - -1.496430756 + - 0.7657821377 + - 0.0282827505 + - - 1.4120960465 + - 0.9117514233 + - 0.028279219 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.914562745183272 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -8.31585e-05 + - 0.0005735917 + - -0.2402961124 + - - 0.0843640595 + - -1.6777360051 + - 0.0282484232 + - - -1.496430756 + - 0.7657821377 + - 0.0282827505 + - - 1.4120960465 + - 0.9117514233 + - 0.028279219 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.57339112028573 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -8.31585e-05 + - 0.0005735917 + - -0.2402961124 + - - 0.0843640595 + - -1.6777360051 + - 0.0282484232 + - - -1.496430756 + - 0.7657821377 + - 0.0282827505 + - - 1.4120960465 + - 0.9117514233 + - 0.028279219 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.394458088699388 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -8.31585e-05 + - 0.0005735917 + - -0.2402961124 + - - 0.0843640595 + - -1.6777360051 + - 0.0282484232 + - - -1.496430756 + - 0.7657821377 + - 0.0282827505 + - - 1.4120960465 + - 0.9117514233 + - 0.028279219 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.010621567039674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -5.3e-05 + - 9.8e-05 + - -0.262443 + - - 0.084964 + - -1.690457 + - 0.035574 + - - -1.506544 + - 0.771855 + - 0.035695 + - - 1.421581 + - 0.918875 + - 0.035689 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.999157546541518 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.9e-05 + - 0.000112 + - -0.24657 + - - 0.084465 + - -1.681234 + - 0.030288 + - - -1.498332 + - 0.767612 + - 0.030401 + - - 1.413852 + - 0.913881 + - 0.030394 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.73343840322209 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.5e-05 + - 0.000101 + - -0.259211 + - - 0.084793 + - -1.687923 + - 0.034502 + - - -1.504274 + - 0.770668 + - 0.034618 + - - 1.419453 + - 0.917525 + - 0.034605 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.257237008409583 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.6e-05 + - 9.9e-05 + - -0.22943 + - - 0.085204 + - -1.696289 + - 0.024578 + - - -1.511727 + - 0.774483 + - 0.024689 + - - 1.426485 + - 0.922077 + - 0.024678 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.853590993480319 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1e-05 + - 0.000111 + - -0.26654 + - - 0.085187 + - -1.695855 + - 0.03694 + - - -1.511349 + - 0.774281 + - 0.037063 + - - 1.42613 + - 0.921834 + - 0.037051 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.611848568554537 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1e-05 + - 9.9e-05 + - -0.269024 + - - 0.08508 + - -1.693598 + - 0.037766 + - - -1.50933 + - 0.773262 + - 0.037892 + - - 1.424218 + - 0.920607 + - 0.03788 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.174442344097692 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1e-05 + - 9.9e-05 + - -0.269024 + - - 0.08508 + - -1.693598 + - 0.037766 + - - -1.50933 + - 0.773262 + - 0.037892 + - - 1.424218 + - 0.920607 + - 0.03788 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.950571666833286 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9e-05 + - 0.000101 + - -0.266559 + - - 0.085186 + - -1.695863 + - 0.036955 + - - -1.511346 + - 0.77429 + - 0.037067 + - - 1.426125 + - 0.921843 + - 0.03705 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.460617776196624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.71828e-05 + - 0.0005902912 + - -0.2457871199 + - - 0.0733657735 + - -1.678515099 + - 0.0288933306 + - - -1.4916359258 + - 0.7756842162 + - 0.0289289086 + - - 1.4182938639 + - 0.9026225447 + - 0.0289261561 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.839831270718163 + value: 16.72016274123765 class: ThermoData xyz_dict: coords: @@ -40,6 +482,40 @@ calculated_data: - Cl - Cl - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.79011770428878 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.9e-05 + - 0.000112 + - -0.24657 + - - 0.084465 + - -1.681234 + - 0.030288 + - - -1.498332 + - 0.767612 + - 0.030401 + - - 1.413852 + - 0.913881 + - 0.030394 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index c4da725475..a94e1df02c 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -6,13 +6,455 @@ adjacency_list: | 3 F u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -113.59694038324146 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.06167e-05 + - -2.29132e-05 + - 0.3265604155 + - - 1.0963776249 + - -0.6120610642 + - -0.0725755693 + - - -0.0181261284 + - 1.2555164727 + - -0.0725656617 + - - -1.0782785743 + - -0.643440133 + - -0.0725657127 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -113.81207223732861 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.06167e-05 + - -2.29132e-05 + - 0.3265604155 + - - 1.0963776249 + - -0.6120610642 + - -0.0725755693 + - - -0.0181261284 + - 1.2555164727 + - -0.0725656617 + - - -1.0782785743 + - -0.643440133 + - -0.0725657127 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -113.57615619223138 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.06167e-05 + - -2.29132e-05 + - 0.3265604155 + - - 1.0963776249 + - -0.6120610642 + - -0.0725755693 + - - -0.0181261284 + - 1.2555164727 + - -0.0725656617 + - - -1.0782785743 + - -0.643440133 + - -0.0725657127 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -114.90976771228493 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.06167e-05 + - -2.29132e-05 + - 0.3265604155 + - - 1.0963776249 + - -0.6120610642 + - -0.0725755693 + - - -0.0181261284 + - 1.2555164727 + - -0.0725656617 + - - -1.0782785743 + - -0.643440133 + - -0.0725657127 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.36156013627225 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 8.0e-06 + - 8.0e-06 + - 0.322141 + - - 1.092519 + - -0.609951 + - -0.071111 + - - -0.018055 + - 1.251151 + - -0.071085 + - - -1.074459 + - -0.641216 + - -0.07109 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.56025846306052 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.0e-06 + - -1.8e-05 + - 0.323057 + - - 1.094377 + - -0.610969 + - -0.071415 + - - -0.018095 + - 1.253246 + - -0.071397 + - - -1.076273 + - -0.642267 + - -0.071392 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -111.71662165239051 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0e-06 + - -1.2e-05 + - 0.325196 + - - 1.10017 + - -0.614168 + - -0.07213 + - - -0.018156 + - 1.25986 + - -0.072109 + - - -1.081998 + - -0.645687 + - -0.072104 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -120.87071325890639 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4e-05 + - 1.0e-06 + - 0.32273 + - - 1.108384 + - -0.618791 + - -0.071306 + - - -0.018325 + - 1.26928 + - -0.071284 + - - -1.09006 + - -0.650498 + - -0.071287 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -116.2757814746133 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 8.0e-06 + - -3.0e-06 + - 0.328271 + - - 1.101435 + - -0.614899 + - -0.073154 + - - -0.018201 + - 1.261313 + - -0.073132 + - - -1.083228 + - -0.646419 + - -0.073132 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -112.96774677417095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1e-05 + - -2.0e-06 + - 0.323631 + - - 1.09778 + - -0.61286 + - -0.071607 + - - -0.018144 + - 1.257125 + - -0.071585 + - - -1.079633 + - -0.644271 + - -0.071586 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -114.07757106740166 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1e-05 + - -2.0e-06 + - 0.323631 + - - 1.09778 + - -0.61286 + - -0.071607 + - - -0.018144 + - 1.257125 + - -0.071585 + - - -1.079633 + - -0.644271 + - -0.071586 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -116.00953086921979 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 9.0e-06 + - -5.0e-06 + - 0.328273 + - - 1.101435 + - -0.614894 + - -0.073154 + - - -0.018198 + - 1.261311 + - -0.073133 + - - -1.083232 + - -0.64642 + - -0.073132 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -114.96509527386651 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.16114e-05 + - -2.14207e-05 + - 0.3272718227 + - - 1.103029524 + - -0.5996042036 + - -0.0727336971 + - - -0.0322411006 + - 1.2550487207 + - -0.0727238882 + - - -1.0708161643 + - -0.6554302366 + - -0.0727236298 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -112.71546310681822 + value: -115.57326389097554 class: ThermoData xyz_dict: coords: @@ -40,6 +482,40 @@ calculated_data: - F - F - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -118.22401202680663 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.0e-06 + - -1.8e-05 + - 0.323057 + - - 1.094377 + - -0.610969 + - -0.071415 + - - -0.018095 + - 1.253246 + - -0.071397 + - - -1.076273 + - -0.642267 + - -0.071392 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index d88a6f2c1e..d4c1d76aa2 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -14,13 +14,882 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.823770842536607 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7337516145 + - 1.1664571773 + - -0.0621358794 + - - -0.000142307 + - 4.4553e-06 + - 0.3856756591 + - - -1.3773638425 + - 0.0520519125 + - -0.062216266 + - - 0.6436074659 + - -1.2185596492 + - -0.0621731643 + - - 0.2587719158 + - 2.0718283402 + - 0.3168682489 + - - 1.7545742162 + - 1.1315078556 + - 0.3194264595 + - - 0.7800140162 + - 1.2370070665 + - -1.1631953643 + - - -1.9239159968 + - -0.8113847168 + - 0.3184048654 + - - -1.4617232569 + - 0.0550476913 + - -1.1632280119 + - - -1.8570357641 + - 0.9543971691 + - 0.3180761389 + - - 0.6829333815 + - -1.292869122 + - -1.1632395676 + - - 0.1027097401 + - -2.0856203674 + - 0.318302796 + - - 1.6646964691 + - -1.2596417467 + - 0.3180066791 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.070056116982653 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7337516145 + - 1.1664571773 + - -0.0621358794 + - - -0.000142307 + - 4.4553e-06 + - 0.3856756591 + - - -1.3773638425 + - 0.0520519125 + - -0.062216266 + - - 0.6436074659 + - -1.2185596492 + - -0.0621731643 + - - 0.2587719158 + - 2.0718283402 + - 0.3168682489 + - - 1.7545742162 + - 1.1315078556 + - 0.3194264595 + - - 0.7800140162 + - 1.2370070665 + - -1.1631953643 + - - -1.9239159968 + - -0.8113847168 + - 0.3184048654 + - - -1.4617232569 + - 0.0550476913 + - -1.1632280119 + - - -1.8570357641 + - 0.9543971691 + - 0.3180761389 + - - 0.6829333815 + - -1.292869122 + - -1.1632395676 + - - 0.1027097401 + - -2.0856203674 + - 0.318302796 + - - 1.6646964691 + - -1.2596417467 + - 0.3180066791 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.9921376958830885 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7337516145 + - 1.1664571773 + - -0.0621358794 + - - -0.000142307 + - 4.4553e-06 + - 0.3856756591 + - - -1.3773638425 + - 0.0520519125 + - -0.062216266 + - - 0.6436074659 + - -1.2185596492 + - -0.0621731643 + - - 0.2587719158 + - 2.0718283402 + - 0.3168682489 + - - 1.7545742162 + - 1.1315078556 + - 0.3194264595 + - - 0.7800140162 + - 1.2370070665 + - -1.1631953643 + - - -1.9239159968 + - -0.8113847168 + - 0.3184048654 + - - -1.4617232569 + - 0.0550476913 + - -1.1632280119 + - - -1.8570357641 + - 0.9543971691 + - 0.3180761389 + - - 0.6829333815 + - -1.292869122 + - -1.1632395676 + - - 0.1027097401 + - -2.0856203674 + - 0.318302796 + - - 1.6646964691 + - -1.2596417467 + - 0.3180066791 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.817037871696482 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7337516145 + - 1.1664571773 + - -0.0621358794 + - - -0.000142307 + - 4.4553e-06 + - 0.3856756591 + - - -1.3773638425 + - 0.0520519125 + - -0.062216266 + - - 0.6436074659 + - -1.2185596492 + - -0.0621731643 + - - 0.2587719158 + - 2.0718283402 + - 0.3168682489 + - - 1.7545742162 + - 1.1315078556 + - 0.3194264595 + - - 0.7800140162 + - 1.2370070665 + - -1.1631953643 + - - -1.9239159968 + - -0.8113847168 + - 0.3184048654 + - - -1.4617232569 + - 0.0550476913 + - -1.1632280119 + - - -1.8570357641 + - 0.9543971691 + - 0.3180761389 + - - 0.6829333815 + - -1.292869122 + - -1.1632395676 + - - 0.1027097401 + - -2.0856203674 + - 0.318302796 + - - 1.6646964691 + - -1.2596417467 + - 0.3180066791 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.742728864594736 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7442334076 + - 1.1598637459 + - -0.0620509373 + - - -0.0001369811 + - 1.04856e-05 + - 0.3848828254 + - - -1.3768836902 + - 0.064428708 + - -0.0621256363 + - - 0.6326403496 + - -1.2243461382 + - -0.062084718 + - - 0.277464201 + - 2.0694100083 + - 0.3175378234 + - - 1.7646843188 + - 1.1156519408 + - 0.3199126993 + - - 0.7923786649 + - 1.2321428123 + - -1.1630030566 + - - -1.9311705491 + - -0.7939857489 + - 0.3190433471 + - - -1.463677386 + - 0.0682101642 + - -1.1630328537 + - - -1.8483652424 + - 0.9710717587 + - 0.3185444145 + - - 0.6722295526 + - -1.301307865 + - -1.1630467932 + - - 0.0841139694 + - -2.0864733617 + - 0.3190688094 + - - 1.6533609368 + - -1.2744710025 + - 0.3183635816 + isotopes: + - 12 + - 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1.351268 + - 0.514519 + - - 0.751404 + - -1.295522 + - 1.020617 + - - 1.82038 + - -0.018325 + - -0.899636 + - - -2.867543 + - -0.261321 + - -0.664616 + - - -2.051217 + - -1.080977 + - 0.665445 + - - -1.945943 + - -1.737203 + - -0.980458 + - - -0.679276 + - 0.363264 + - -1.700134 + - - 1.618385 + - -1.07756 + - 1.648906 + - - 0.922126 + - -2.267138 + - 0.541255 + - - -0.118823 + - -1.376007 + - 1.669777 + - - 1.66434 + - 0.768777 + - -1.638469 + - - 2.683675 + - 0.25587 + - -0.288135 + - - 2.063237 + - -0.949178 + - -1.42633 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.531858043929216 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.969321 + - -0.813362 + - -0.388401 + - - -0.737204 + - 0.015277 + - -0.670836 + - - 0.588 + - -0.217675 + - -0.034444 + - - -0.255309 + - 1.346249 + - 0.513258 + - - 0.752945 + - -1.294936 + - 1.020983 + - - 1.820048 + - -0.017437 + - -0.898954 + - - -2.870241 + - -0.258967 + - -0.666537 + - - -2.053839 + - -1.079746 + - 0.666323 + - - -1.948834 + - -1.73673 + - -0.981298 + - - -0.680129 + - 0.361852 + - -1.701524 + - - 1.621088 + - -1.077916 + - 1.650592 + - - 0.926217 + - -2.267445 + - 0.541574 + - - -0.118503 + - -1.377842 + - 1.670606 + - - 1.663374 + - 0.769548 + - -1.639794 + - - 2.685488 + - 0.256677 + - -0.287938 + - - 2.065258 + - -0.949418 + - -1.425227 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.516646765239008 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.969321 + - -0.813362 + - -0.388401 + - - -0.737204 + - 0.015277 + - -0.670836 + - - 0.588 + - -0.217675 + - -0.034444 + - - -0.255309 + - 1.346249 + - 0.513258 + - - 0.752945 + - -1.294936 + - 1.020983 + - - 1.820048 + - -0.017437 + - -0.898954 + - - -2.870241 + - -0.258967 + - -0.666537 + - - -2.053839 + - -1.079746 + - 0.666323 + - - -1.948834 + - -1.73673 + - -0.981298 + - - -0.680129 + - 0.361852 + - -1.701524 + - - 1.621088 + - -1.077916 + - 1.650592 + - - 0.926217 + - -2.267445 + - 0.541574 + - - -0.118503 + - -1.377842 + - 1.670606 + - - 1.663374 + - 0.769548 + - -1.639794 + - - 2.685488 + - 0.256677 + - -0.287938 + - - 2.065258 + - -0.949418 + - -1.425227 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.991426337051263 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9487476954 + - -0.8152058517 + - -0.3795311359 + - - -0.73111927 + - 0.0198813176 + - -0.6747089922 + - - 0.586063461 + - -0.2111705818 + - -0.0332922857 + - - -0.2510734018 + - 1.3279215997 + - 0.5006555809 + - - 0.7361951753 + - -1.2971364152 + - 1.0052887955 + - - 1.813596976 + - -0.0122506926 + - -0.8919920893 + - - -2.851647772 + - -0.2814149828 + - -0.6757013979 + - - -2.0315471584 + - -1.0460004741 + - 0.680328897 + - - -1.9116182797 + - -1.7523511972 + - -0.941346943 + - - -0.6685415556 + - 0.35617842 + - -1.7057107854 + - - 1.6159976342 + - -1.1058958306 + - 1.6207622627 + - - 0.8736924141 + - -2.2655737293 + - 0.5152122645 + - - -0.1262437967 + - -1.355651662 + - 1.6640312149 + - - 1.6545456426 + - 0.7816169859 + - -1.6204317637 + - - 2.6744358016 + - 0.2551184537 + - -0.2777679877 + - - 2.0521696171 + - -0.9374782369 + - -1.4244508105 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.973426134218374 + value: -5.3347686185082885 class: ThermoData xyz_dict: coords: @@ -111,6 +1239,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.5913619883468927 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.950609 + - -0.816004 + - -0.382454 + - - -0.734538 + - 0.023948 + - -0.666694 + - - 0.584532 + - -0.206941 + - -0.030627 + - - -0.253269 + - 1.33563 + - 0.506312 + - - 0.741241 + - -1.291907 + - 1.008833 + - - 1.811685 + - -0.016118 + - -0.892537 + - - -2.853711 + - -0.286119 + - -0.686598 + - - -2.043804 + - -1.054196 + - 0.675463 + - - -1.901288 + - -1.750771 + - -0.947947 + - - -0.675722 + - 0.362267 + - -1.697387 + - - 1.622148 + - -1.097745 + - 1.622416 + - - 0.881828 + - -2.259312 + - 0.517149 + - - -0.119073 + - -1.358924 + - 1.670462 + - - 1.660863 + - 0.774337 + - -1.626923 + - - 2.676176 + - 0.246335 + - -0.280614 + - - 2.04258 + - -0.946354 + - -1.42047 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index 0e45a5ab2b..351ae6b1ef 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -6,13 +6,481 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.72821756290546 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1284744044 + - -0.2390582137 + - 0.1170085728 + - - 1.796e-06 + - 0.5963076375 + - 4.8864e-06 + - - -1.1284783819 + - -0.2390520861 + - -0.1170122461 + - - 1.309704478 + - -0.4727712567 + - -0.8065646027 + - - -1.3096870263 + - -0.472807445 + - 0.8065548973 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.504431086876025 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1284744044 + - -0.2390582137 + - 0.1170085728 + - - 1.796e-06 + - 0.5963076375 + - 4.8864e-06 + - - -1.1284783819 + - -0.2390520861 + - -0.1170122461 + - - 1.309704478 + - -0.4727712567 + - -0.8065646027 + - - -1.3096870263 + - -0.472807445 + - 0.8065548973 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.534718254357237 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1284744044 + - -0.2390582137 + - 0.1170085728 + - - 1.796e-06 + - 0.5963076375 + - 4.8864e-06 + - - -1.1284783819 + - -0.2390520861 + - -0.1170122461 + - - 1.309704478 + - -0.4727712567 + - -0.8065646027 + - - -1.3096870263 + - -0.472807445 + - 0.8065548973 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.240145604851428 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1284744044 + - -0.2390582137 + - 0.1170085728 + - - 1.796e-06 + - 0.5963076375 + - 4.8864e-06 + - - -1.1284783819 + - -0.2390520861 + - -0.1170122461 + - - 1.309704478 + - -0.4727712567 + - -0.8065646027 + - - -1.3096870263 + - -0.472807445 + - 0.8065548973 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.072932674772403 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.121325 + - -0.237476 + - 0.11644 + - - 1.0e-06 + - 0.585173 + - 1.0e-05 + - - -1.121319 + - -0.237477 + - -0.116446 + - - 1.309299 + - -0.468785 + - -0.80647 + - - -1.309291 + - -0.468816 + - 0.806457 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.350833981385605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.126857 + - -0.238854 + - 0.114084 + - - 1.0e-06 + - 0.587434 + - 1.0e-05 + - - -1.126851 + - -0.238856 + - -0.11409 + - - 1.312549 + - -0.468537 + - -0.805947 + - - -1.312542 + - -0.468568 + - 0.805934 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.25946788540628 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.145944 + - -0.240478 + - 0.115741 + - - 1.0e-06 + - 0.598838 + - 1.0e-05 + - - -1.145937 + - -0.240479 + - -0.115747 + - - 1.321714 + - -0.472615 + - -0.811354 + - - -1.321706 + - -0.472647 + - 0.811341 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.6391158635193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.146014 + - -0.237162 + - 0.12517 + - - 1.0e-06 + - 0.651488 + - 1.1e-05 + - - -1.146007 + - -0.237164 + - -0.125176 + - - 1.290924 + - -0.502256 + - -0.80048 + - - -1.290916 + - -0.502287 + - 0.800466 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.866998064768193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.147613 + - -0.240818 + - 0.117065 + - - 1.0e-06 + - 0.600818 + - 1.0e-05 + - - -1.147607 + - -0.24082 + - -0.11707 + - - 1.316795 + - -0.473265 + - -0.809275 + - - -1.316788 + - -0.473296 + - 0.809262 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.32189898118288 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.140689 + - -0.232957 + - 0.120629 + - - 1.0e-06 + - 0.606739 + - 1.0e-05 + - - -1.140683 + - -0.232958 + - -0.120635 + - - 1.301178 + - -0.484087 + - -0.803345 + - - -1.301171 + - -0.484118 + - 0.803332 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.027877931522447 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.140689 + - -0.232957 + - 0.120629 + - - 1.0e-06 + - 0.606739 + - 1.0e-05 + - - -1.140683 + - -0.232958 + - -0.120635 + - - 1.301178 + - -0.484087 + - -0.803345 + - - -1.301171 + - -0.484118 + - 0.803332 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.87728879743579 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1282670154 + - -0.2386438234 + - 0.1161810031 + - - 1.7038e-06 + - 0.5975344737 + - 4.6483e-06 + - - -1.1282708091 + - -0.2386380042 + - -0.1161844374 + - - 1.2999139819 + - -0.4809932063 + - -0.8067425091 + - - -1.2998972621 + - -0.4810279624 + - 0.8067327979 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.204689567084166 + value: -20.329554889672146 class: ThermoData xyz_dict: coords: @@ -45,6 +513,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.07346676918904 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.126857 + - -0.238854 + - 0.114084 + - - 1.0e-06 + - 0.587434 + - 1.0e-05 + - - -1.126851 + - -0.238856 + - -0.11409 + - - 1.312549 + - -0.468537 + - -0.805947 + - - -1.312542 + - -0.468568 + - 0.805934 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index f2dfe3d9b5..8629d7c868 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -6,13 +6,183 @@ adjacency_list: | 3 O u1 p2 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.152542852586475 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1399295743 + - -0.1114322948 + - 1.6537e-06 + - - -0.1577217401 + - 0.5403471914 + - -1.4393e-06 + - - -1.0900485982 + - -0.2981836798 + - 9.869e-07 + - - 0.8627261122 + - -1.0458497352 + - -9.6097e-06 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.114827361667292 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1399295743 + - -0.1114322948 + - 1.6537e-06 + - - -0.1577217401 + - 0.5403471914 + - -1.4393e-06 + - - -1.0900485982 + - -0.2981836798 + - 9.869e-07 + - - 0.8627261122 + - -1.0458497352 + - -9.6097e-06 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.538521637599453 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1399295743 + - -0.1114322948 + - 1.6537e-06 + - - -0.1577217401 + - 0.5403471914 + - -1.4393e-06 + - - -1.0900485982 + - -0.2981836798 + - 9.869e-07 + - - 0.8627261122 + - -1.0458497352 + - -9.6097e-06 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.145550439616796 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.172761 + - -0.121781 + - -2.0e-06 + - - -0.184663 + - 0.542629 + - 2.0e-06 + - - -1.126367 + - -0.280916 + - -1.0e-06 + - - 0.893155 + - -1.05505 + - -7.0e-06 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.966462840097802 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1394546909 + - -0.1123006834 + - 1.8414e-06 + - - -0.1568992347 + - 0.5410754617 + - -1.601e-06 + - - -1.0897817292 + - -0.2981442025 + - 1.1004e-06 + - - 0.857810184 + - -1.0450446058 + - -1.07262e-05 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.272352319312104 + value: 7.587630617548759 class: ThermoData xyz_dict: coords: @@ -40,6 +210,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.318844938648933 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.138756 + - -0.112677 + - -5.0e-06 + - - -0.159838 + - 0.535203 + - 5.0e-06 + - - -1.093947 + - -0.291899 + - -3.0e-06 + - - 0.869915 + - -1.045745 + - -5.0e-06 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index ebb1193fd3..87e17dd471 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -1,19 +1,591 @@ RMG_version: 3.0.0 adjacency_list: | - 1 C u0 p1 c-1 {2,S} {3,S} {4,S} - 2 H u0 p0 c0 {1,S} - 3 H u0 p0 c0 {1,S} - 4 C u0 p0 c0 {1,S} {5,D} {6,S} - 5 O u0 p2 c0 {4,D} - 6 H u0 p0 c0 {4,S} + 1 O u0 p2 c0 {3,D} + 2 C u0 p1 c-1 {3,S} {4,S} {5,S} + 3 C u0 p0 c0 {1,D} {2,S} {6,S} + 4 H u0 p0 c0 {2,S} + 5 H u0 p0 c0 {2,S} + 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.563771088402795 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1763043007 + - -0.170165251 + - 0.0 + - - -0.0953610342 + - 0.3529184841 + - 0.0 + - - -1.2193510447 + - -0.2281279107 + - 0.0 + - - 2.0319804083 + - 0.496320833 + - 0.0 + - - 1.3447741912 + - -1.2434412738 + - 0.0 + - - -0.1076058405 + - 1.4756243274 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.32003389513448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1763043007 + - -0.170165251 + - 0.0 + - - -0.0953610342 + - 0.3529184841 + - 0.0 + - - -1.2193510447 + - -0.2281279107 + - 0.0 + - - 2.0319804083 + - 0.496320833 + - 0.0 + - - 1.3447741912 + - -1.2434412738 + - 0.0 + - - -0.1076058405 + - 1.4756243274 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.68593571589498 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1763043007 + - -0.170165251 + - 0.0 + - - -0.0953610342 + - 0.3529184841 + - 0.0 + - - -1.2193510447 + - -0.2281279107 + - 0.0 + - - 2.0319804083 + - 0.496320833 + - 0.0 + - - 1.3447741912 + - -1.2434412738 + - 0.0 + - - -0.1076058405 + - 1.4756243274 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.635340024456646 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1763043007 + - -0.170165251 + - 0.0 + - - -0.0953610342 + - 0.3529184841 + - 0.0 + - - -1.2193510447 + - -0.2281279107 + - 0.0 + - - 2.0319804083 + - 0.496320833 + - 0.0 + - - 1.3447741912 + - -1.2434412738 + - 0.0 + - - -0.1076058405 + - 1.4756243274 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.533588024385292 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.176669 + - -0.170142 + - 0.0 + - - -0.111036 + - 0.341248 + - 0.0 + - - -1.227325 + - -0.226935 + - 0.0 + - - 2.041443 + - 0.50423 + - 0.0 + - - 1.352703 + - -1.254278 + - 0.0 + - - -0.101714 + - 1.489006 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.656482500209997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.175386 + - -0.169951 + - 0.0 + - - -0.100136 + - 0.349175 + - 0.0 + - - -1.218733 + - -0.225935 + - 0.0 + - - 2.032414 + - 0.496108 + - 0.0 + - - 1.34763 + - -1.243239 + - 0.0 + - - -0.105821 + - 1.476971 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.19090820435509 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.176548 + - -0.170051 + - 0.0 + - - -0.101043 + - 0.349823 + - 0.0 + - - -1.224757 + - -0.227212 + - 0.0 + - - 2.034348 + - 0.494673 + - 0.0 + - - 1.350812 + - -1.242831 + - 0.0 + - - -0.105168 + - 1.478727 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.104719296334245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1701 + - -0.162896 + - -0.0 + - - -0.097737 + - 0.342117 + - 0.0 + - - -1.233891 + - -0.222362 + - -0.0 + - - 2.02291 + - 0.494082 + - 0.0 + - - 1.352296 + - -1.224092 + - 0.0 + - - -0.082937 + - 1.456281 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.79407701682189 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.177299 + - -0.169001 + - 0.0 + - - -0.106119 + - 0.343547 + - 0.0 + - - -1.229869 + - -0.227957 + - 0.0 + - - 2.036669 + - 0.498139 + - 0.0 + - - 1.352164 + - -1.244412 + - 0.0 + - - -0.099403 + - 1.482813 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.82790298837824 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.173007 + - -0.169708 + - -0.0 + - - -0.10775 + - 0.341503 + - -0.0 + - - -1.233556 + - -0.224568 + - 0.0 + - - 2.032374 + - 0.497418 + - 0.0 + - - 1.360863 + - -1.243059 + - -0.0 + - - -0.094197 + - 1.481543 + - -0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.04755494200353 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.173007 + - -0.169708 + - -0.0 + - - -0.10775 + - 0.341503 + - -0.0 + - - -1.233556 + - -0.224568 + - -0.0 + - - 2.032374 + - 0.497418 + - -0.0 + - - 1.360863 + - -1.243059 + - 0.0 + - - -0.094197 + - 1.481543 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.88782848061741 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.177299 + - -0.168997 + - -0.0 + - - -0.106115 + - 0.343547 + - -0.0 + - - -1.229857 + - -0.227961 + - 0.0 + - - 2.036668 + - 0.498135 + - 0.0 + - - 1.352153 + - -1.244409 + - 0.0 + - - -0.099407 + - 1.482814 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.957567162820588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1774083921 + - -0.1688814889 + - 0.0 + - - -0.0980788242 + - 0.3497062601 + - 0.0 + - - -1.2188863627 + - -0.2271787743 + - 0.0 + - - 2.0329937239 + - 0.4979705871 + - 0.0 + - - 1.3473372454 + - -1.2420115488 + - 0.0 + - - -0.1052174751 + - 1.4765225287 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.659826728738906 + value: -36.152699453932044 class: ThermoData xyz_dict: coords: @@ -51,6 +623,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.530343522782434 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.175386 + - -0.169951 + - 0.0 + - - -0.100136 + - 0.349175 + - 0.0 + - - -1.218733 + - -0.225935 + - 0.0 + - - 2.032414 + - 0.496108 + - 0.0 + - - 1.34763 + - -1.243239 + - 0.0 + - - -0.105821 + - 1.476971 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 @@ -80,5 +696,5 @@ reference_data: units: kJ/mol value: -160.63 class: ThermoData -smiles: '[CH2-]C=O' +smiles: '[C-]C=O' symmetry_number: 1.0 diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index b8e97ea9dc..88272618d0 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -8,13 +8,541 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.624642275716035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1642700672 + - -0.1708969811 + - 0.0 + - - -0.1348457551 + - 0.4072983044 + - 0.0 + - - -1.1613977297 + - -0.2659511201 + - 0.0 + - - 2.049845513 + - 0.4485477608 + - 0.0 + - - 1.2601717781 + - -1.2477531219 + - 0.0 + - - -0.1953813259 + - 1.5084063814 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.113365690528713 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1642700672 + - -0.1708969811 + - 0.0 + - - -0.1348457551 + - 0.4072983044 + - 0.0 + - - -1.1613977297 + - -0.2659511201 + - 0.0 + - - 2.049845513 + - 0.4485477608 + - 0.0 + - - 1.2601717781 + - -1.2477531219 + - 0.0 + - - -0.1953813259 + - 1.5084063814 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.11804807703997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1642700672 + - -0.1708969811 + - 0.0 + - - -0.1348457551 + - 0.4072983044 + - 0.0 + - - -1.1613977297 + - -0.2659511201 + - 0.0 + - - 2.049845513 + - 0.4485477608 + - 0.0 + - - 1.2601717781 + - -1.2477531219 + - 0.0 + - - -0.1953813259 + - 1.5084063814 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.20215644812099 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1642700672 + - -0.1708969811 + - 0.0 + - - -0.1348457551 + - 0.4072983044 + - 0.0 + - - -1.1613977297 + - -0.2659511201 + - 0.0 + - - 2.049845513 + - 0.4485477608 + - 0.0 + - - 1.2601717781 + - -1.2477531219 + - 0.0 + - - -0.1953813259 + - 1.5084063814 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.531521738947605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.16552 + - -0.171247 + - 0.0 + - - -0.14391 + - 0.403742 + - 0.0 + - - -1.169832 + - -0.265954 + - 0.0 + - - 2.06103 + - 0.454525 + - 0.0 + - - 1.265866 + - -1.25973 + - 0.0 + - - -0.19601 + - 1.518315 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.55565198392739 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.162697 + - -0.171089 + - 0.0 + - - -0.136622 + - 0.405172 + - 0.0 + - - -1.163182 + - -0.263586 + - 0.0 + - - 2.049142 + - 0.44967 + - 0.0 + - - 1.263802 + - -1.248674 + - 0.0 + - - -0.193174 + - 1.508159 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.406225952222483 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.162628 + - -0.170464 + - 0.0 + - - -0.13512 + - 0.405295 + - 0.0 + - - -1.168512 + - -0.265501 + - 0.0 + - - 2.049496 + - 0.449525 + - 0.0 + - - 1.265155 + - -1.247692 + - 0.0 + - - -0.190984 + - 1.508487 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.0674018973314197 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.156585 + - -0.160319 + - 0.0 + - - -0.099055 + - 0.420555 + - 0.0 + - - -1.189174 + - -0.288338 + - -0.0 + - - 2.042242 + - 0.441636 + - -0.0 + - - 1.252806 + - -1.227311 + - -0.0 + - - -0.180742 + - 1.493428 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.20317256749995824 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.164868 + - -0.169503 + - 0.0 + - - -0.138212 + - 0.405456 + - 0.0 + - - -1.170625 + - -0.267907 + - 0.0 + - - 2.054657 + - 0.449218 + - 0.0 + - - 1.263812 + - -1.2486 + - 0.0 + - - -0.191836 + - 1.510988 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.3839001862351816 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.163424 + - -0.16992 + - -0.0 + - - -0.140506 + - 0.403787 + - -0.0 + - - -1.173896 + - -0.266466 + - 0.0 + - - 2.052987 + - 0.450563 + - 0.0 + - - 1.268422 + - -1.249385 + - -0.0 + - - -0.187768 + - 1.511073 + - -0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.6530781536647985 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.163424 + - -0.16992 + - -0.0 + - - -0.140506 + - 0.403787 + - 0.0 + - - -1.173896 + - -0.266466 + - -0.0 + - - 2.052987 + - 0.450563 + - -0.0 + - - 1.268422 + - -1.249385 + - 0.0 + - - -0.187768 + - 1.511073 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.42886553140603 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1643238724 + - -0.170745243 + - 0.0 + - - -0.1352916327 + - 0.4070946558 + - 0.0 + - - -1.1612164532 + - -0.2658614025 + - 0.0 + - - 2.050523737 + - 0.4477790389 + - 0.0 + - - 1.2594581327 + - -1.2476318377 + - 0.0 + - - -0.1944436819 + - 1.5086475417 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.551789695180928 + value: 4.059771275992192 class: ThermoData xyz_dict: coords: @@ -52,6 +580,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.349450644426817 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.162697 + - -0.171089 + - 0.0 + - - -0.136622 + - 0.405172 + - 0.0 + - - -1.163182 + - -0.263586 + - 0.0 + - - 2.049142 + - 0.44967 + - 0.0 + - - 1.263802 + - -1.248674 + - 0.0 + - - -0.193174 + - 1.508159 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index bcbb2f3cdd..27371ceb93 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -1,18 +1,525 @@ RMG_version: 3.0.0 adjacency_list: | - 1 C u0 p0 c0 {2,D} {4,S} {5,S} - 2 C u0 p1 c-1 {1,D} {3,S} - 3 H u0 p0 c0 {2,S} + 1 C u0 p0 c0 {2,D} {3,S} {4,S} + 2 C u0 p1 c-1 {1,D} {5,S} + 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} - 5 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.96469926267052 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5738258476 + - -0.0249149616 + - 0.0 + - - -0.7568234591 + - 0.1936729341 + - 0.0 + - - 1.2964159268 + - 0.8014425667 + - 0.0 + - - 1.0660420618 + - -1.0158723603 + - 0.0 + - - -1.2644723198 + - -0.7981180409 + - 3.0e-10 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.715613384289576 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5738258476 + - -0.0249149616 + - 0.0 + - - -0.7568234591 + - 0.1936729341 + - 0.0 + - - 1.2964159268 + - 0.8014425667 + - 0.0 + - - 1.0660420618 + - -1.0158723603 + - 0.0 + - - -1.2644723198 + - -0.7981180409 + - 3.0e-10 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.41922978497516 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5738258476 + - -0.0249149616 + - 0.0 + - - -0.7568234591 + - 0.1936729341 + - 0.0 + - - 1.2964159268 + - 0.8014425667 + - 0.0 + - - 1.0660420618 + - -1.0158723603 + - 0.0 + - - -1.2644723198 + - -0.7981180409 + - 3.0e-10 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.469006022397465 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5738258476 + - -0.0249149616 + - 0.0 + - - -0.7568234591 + - 0.1936729341 + - 0.0 + - - 1.2964159268 + - 0.8014425667 + - 0.0 + - - 1.0660420618 + - -1.0158723603 + - 0.0 + - - -1.2644723198 + - -0.7981180409 + - 3.0e-10 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.73824284012267 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.564497 + - -0.027145 + - 0.0 + - - -0.771734 + - 0.212471 + - 0.0 + - - 1.308602 + - 0.802705 + - 0.0 + - - 1.081471 + - -1.02211 + - 0.0 + - - -1.267849 + - -0.80971 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.88578732812445 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.572192 + - -0.027935 + - 0.0 + - - -0.758915 + - 0.198002 + - 0.0 + - - 1.296325 + - 0.800395 + - 0.0 + - - 1.073947 + - -1.015516 + - 0.0 + - - -1.268561 + - -0.798736 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.97485628356863 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.57256 + - -0.02903 + - 0.0 + - - -0.759915 + - 0.196494 + - 0.0 + - - 1.296718 + - 0.79991 + - 0.0 + - - 1.082998 + - -1.01467 + - 0.0 + - - -1.277373 + - -0.796494 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.83472361811697 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.577617 + - -0.032786 + - -0.0 + - - -0.754432 + - 0.196194 + - 0.0 + - - 1.291776 + - 0.792287 + - -0.0 + - - 1.08806 + - -1.003115 + - 0.0 + - - -1.288032 + - -0.796369 + - -0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.88178134631313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.566489 + - -0.031071 + - 0.0 + - - -0.765859 + - 0.207492 + - 0.0 + - - 1.298176 + - 0.798055 + - 0.0 + - - 1.091106 + - -1.017719 + - 0.0 + - - -1.274924 + - -0.800548 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.80720451216612 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.561724 + - -0.03391 + - -0.0 + - - -0.770126 + - 0.210312 + - -0.0 + - - 1.301747 + - 0.79152 + - 0.0 + - - 1.100866 + - -1.010776 + - -0.0 + - - -1.279222 + - -0.800936 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.88208515152436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.561724 + - -0.03391 + - -0.0 + - - -0.770126 + - 0.210312 + - -0.0 + - - 1.301747 + - 0.79152 + - 0.0 + - - 1.100866 + - -1.010776 + - -0.0 + - - -1.279222 + - -0.800936 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.20180337868648 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.56649 + - -0.031077 + - -0.0 + - - -0.76585 + - 0.207502 + - 0.0 + - - 1.298182 + - 0.798047 + - -0.0 + - - 1.091092 + - -1.01772 + - 0.0 + - - -1.274925 + - -0.800542 + - -0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.457668574908084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.573434508 + - -0.0252026337 + - 0.0 + - - -0.7592501513 + - 0.1941000005 + - 0.0 + - - 1.2935804127 + - 0.8059589976 + - 0.0 + - - 1.078037277 + - -1.009974695 + - 0.0 + - - -1.25672383 + - -0.8093685033 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.762513651873576 + value: 57.67929571017759 class: ThermoData xyz_dict: coords: @@ -45,6 +552,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.477080560799706 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.572192 + - -0.027935 + - 0.0 + - - -0.758915 + - 0.198002 + - 0.0 + - - 1.296325 + - 0.800395 + - 0.0 + - - 1.073947 + - -1.015516 + - 0.0 + - - -1.268561 + - -0.798736 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 @@ -74,5 +620,5 @@ reference_data: units: kJ/mol value: 232.59 class: ThermoData -smiles: C=[CH-] +smiles: '[C-]=C' symmetry_number: 2.0 diff --git a/input/reference_sets/main/Vinyl bromide.yml b/input/reference_sets/main/Vinyl bromide.yml index 446258d5e6..0bf4dd0410 100644 --- a/input/reference_sets/main/Vinyl bromide.yml +++ b/input/reference_sets/main/Vinyl bromide.yml @@ -7,13 +7,365 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.506989227542572 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.095247 + - -0.317297 + - 0.0 + - - 1.067239 + - 0.522352 + - 0.0 + - - -0.733107 + - -0.035537 + - 0.0 + - - 1.966056 + - -1.401841 + - 0.0 + - - 3.112844 + - 0.081219 + - 0.0 + - - 1.176485 + - 1.608722 + - 0.0 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.672918075454913 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.093018 + - -0.314148 + - 0.0 + - - 1.074941 + - 0.52157 + - 0.0 + - - -0.727707 + - -0.036634 + - 0.0 + - - 1.963878 + - -1.388204 + - 0.0 + - - 3.102571 + - 0.07791 + - 0.0 + - - 1.178063 + - 1.597125 + - 0.0 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.234342977223072 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.096597 + - -0.31504 + - 0.0 + - - 1.078284 + - 0.523819 + - 0.0 + - - -0.73858 + - -0.036215 + - 0.0 + - - 1.967041 + - -1.388385 + - 0.0 + - - 3.107355 + - 0.074142 + - 0.0 + - - 1.174067 + - 1.599298 + - 0.0 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.866121828785232 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.092548 + - -0.307005 + - 0.0 + - - 1.082547 + - 0.52712 + - 0.0 + - - -0.728484 + - -0.047929 + - -0.0 + - - 1.958437 + - -1.369776 + - 0.0 + - - 3.099614 + - 0.063888 + - -0.0 + - - 1.180102 + - 1.591321 + - 0.0 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.556877746170864 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.098848 + - -0.316646 + - 0.0 + - - 1.07987 + - 0.52571 + - 0.0 + - - -0.745679 + - -0.035862 + - 0.0 + - - 1.969248 + - -1.391323 + - 0.0 + - - 3.111297 + - 0.072902 + - 0.0 + - - 1.171179 + - 1.602839 + - 0.0 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.528153099706692 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.097792 + - -0.31642 + - -0.0 + - - 1.078042 + - 0.525962 + - 0.0 + - - -0.740169 + - -0.034507 + - -0.0 + - - 1.969664 + - -1.392098 + - 0.0 + - - 3.111954 + - 0.070657 + - -0.0 + - - 1.167482 + - 1.604026 + - 0.0 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.682841021292738 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.097792 + - -0.31642 + - -0.0 + - - 1.078042 + - 0.525962 + - 0.0 + - - -0.740169 + - -0.034507 + - -0.0 + - - 1.969664 + - -1.392098 + - 0.0 + - - 3.111954 + - 0.070657 + - 0.0 + - - 1.167482 + - 1.604026 + - -0.0 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.82967165138445 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0929477473 + - -0.3126345822 + - 0.0 + - - 1.076247212 + - 0.5249024037 + - 0.0 + - - -0.7214587796 + - -0.0446673299 + - 0.0 + - - 1.9546120266 + - -1.3847161708 + - 0.0 + - - 3.1036774215 + - 0.0743772315 + - 0.0 + - - 1.1775980815 + - 1.6000885576 + - 0.0 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.86150889776072 + value: 18.538295124230537 class: ThermoData xyz_dict: coords: @@ -51,6 +403,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.642952546183867 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.093018 + - -0.314148 + - 0.0 + - - 1.074941 + - 0.52157 + - 0.0 + - - -0.727707 + - -0.036634 + - 0.0 + - - 1.963878 + - -1.388204 + - 0.0 + - - 3.102571 + - 0.07791 + - 0.0 + - - 1.178063 + - 1.597125 + - 0.0 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index 4649450a14..18ef3beff7 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -7,13 +7,585 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.304479235294327 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6439583688 + - -0.2753509623 + - 0.0001073325 + - - 0.5808290624 + - 0.5032574209 + - 8.13306e-05 + - - -1.0384770821 + - -0.1129713541 + - -0.0002356182 + - - 1.5624026012 + - -1.3532475786 + - -7.51781e-05 + - - 2.6295582969 + - 0.1695244937 + - 0.000317871 + - - 0.6217655595 + - 1.5829640258 + - 0.0002582839 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.162641291770945 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6439583688 + - -0.2753509623 + - 0.0001073325 + - - 0.5808290624 + - 0.5032574209 + - 8.13306e-05 + - - -1.0384770821 + - -0.1129713541 + - -0.0002356182 + - - 1.5624026012 + - -1.3532475786 + - -7.51781e-05 + - - 2.6295582969 + - 0.1695244937 + - 0.000317871 + - - 0.6217655595 + - 1.5829640258 + - 0.0002582839 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.735343642453501 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6439583688 + - -0.2753509623 + - 0.0001073325 + - - 0.5808290624 + - 0.5032574209 + - 8.13306e-05 + - - -1.0384770821 + - -0.1129713541 + - -0.0002356182 + - - 1.5624026012 + - -1.3532475786 + - -7.51781e-05 + - - 2.6295582969 + - 0.1695244937 + - 0.000317871 + - - 0.6217655595 + - 1.5829640258 + - 0.0002582839 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.5011023844495295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6439583688 + - -0.2753509623 + - 0.0001073325 + - - 0.5808290624 + - 0.5032574209 + - 8.13306e-05 + - - -1.0384770821 + - -0.1129713541 + - -0.0002356182 + - - 1.5624026012 + - -1.3532475786 + - -7.51781e-05 + - - 2.6295582969 + - 0.1695244937 + - 0.000317871 + - - 0.6217655595 + - 1.5829640258 + - 0.0002582839 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.468967844474463 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6471 + - -0.278868 + - 0.000108 + - - 0.572939 + - 0.501389 + - 8.3e-05 + - - -1.052394 + - -0.107642 + - -0.00024 + - - 1.571516 + - -1.368159 + - -7.4e-05 + - - 2.640275 + - 0.17489 + - 0.000316 + - - 0.620602 + - 1.592566 + - 0.000261 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.663232534210222 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.643205 + - -0.276389 + - 0.000108 + - - 0.578543 + - 0.500148 + - 8.3e-05 + - - -1.041934 + - -0.106299 + - -0.000238 + - - 1.569588 + - -1.355551 + - -7.3e-05 + - - 2.627981 + - 0.172034 + - 0.000315 + - - 0.622654 + - 1.580231 + - 0.00026 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.518606233301815 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.645781 + - -0.276953 + - 0.000109 + - - 0.579047 + - 0.501458 + - 8.4e-05 + - - -1.049209 + - -0.105334 + - -0.000239 + - - 1.572887 + - -1.355592 + - -7.2e-05 + - - 2.631363 + - 0.169453 + - 0.000314 + - - 0.620168 + - 1.581145 + - 0.000259 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.24416411039998015 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.641386 + - -0.269337 + - 0.000109 + - - 0.586749 + - 0.505473 + - 8.5e-05 + - - -1.045419 + - -0.116249 + - -0.00024 + - - 1.566441 + - -1.33813 + - -7.0e-05 + - - 2.624189 + - 0.159647 + - 0.000312 + - - 0.62669 + - 1.572771 + - 0.000258 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.8691311342636585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.648528 + - -0.278494 + - 0.000108 + - - 0.582749 + - 0.504484 + - 8.4e-05 + - - -1.057411 + - -0.106137 + - -0.00024 + - - 1.574626 + - -1.358377 + - -7.2e-05 + - - 2.636213 + - 0.167372 + - 0.000315 + - - 0.615331 + - 1.585328 + - 0.000259 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.4114037236036525 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.647784 + - -0.278371 + - 0.000108 + - - 0.580648 + - 0.504704 + - 8.4e-05 + - - -1.054622 + - -0.105129 + - -0.000239 + - - 1.57582 + - -1.359081 + - -7.2e-05 + - - 2.637198 + - 0.165502 + - 0.000315 + - - 0.613208 + - 1.586551 + - 0.000259 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.625532817901636 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.647784 + - -0.278371 + - 0.000108 + - - 0.580648 + - 0.504704 + - 8.4e-05 + - - -1.054622 + - -0.105129 + - -0.000239 + - - 1.57582 + - -1.359081 + - -7.2e-05 + - - 2.637198 + - 0.165502 + - 0.000315 + - - 0.613208 + - 1.586551 + - 0.000259 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.1842068200503135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.648528 + - -0.27849 + - 0.000108 + - - 0.582754 + - 0.504486 + - 8.5e-05 + - - -1.057419 + - -0.106154 + - -0.00024 + - - 1.574613 + - -1.35837 + - -7.2e-05 + - - 2.63621 + - 0.167377 + - 0.000315 + - - 0.61535 + - 1.585327 + - 0.000259 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.372442813872899 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6441438184 + - -0.2749002232 + - 0.0001074128 + - - 0.5803576307 + - 0.5028644772 + - 8.1091e-05 + - - -1.0382553548 + - -0.1128953316 + - -0.0002354703 + - - 1.56204655 + - -1.3527057868 + - -7.52098e-05 + - - 2.6300785249 + - 0.1691459058 + - 0.0003179957 + - - 0.6216656374 + - 1.582667004 + - 0.0002582024 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.944873485280085 + value: 6.120665040022895 class: ThermoData xyz_dict: coords: @@ -51,6 +623,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.987977513104916 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.643205 + - -0.276389 + - 0.000108 + - - 0.578543 + - 0.500148 + - 8.3e-05 + - - -1.041934 + - -0.106299 + - -0.000238 + - - 1.569588 + - -1.355551 + - -7.3e-05 + - - 2.627981 + - 0.172034 + - 0.000315 + - - 0.622654 + - 1.580231 + - 0.00026 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index ac0bdbb865..bf43e07baa 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -12,13 +12,841 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.6583732860741365 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1316415852 + - 0.2240410229 + - 0.2099863385 + - - -0.9238533918 + - 0.2039462193 + - -0.3217461581 + - - -0.0393865818 + - -0.8080516464 + - -0.0527280438 + - - 1.2848509264 + - -0.486418878 + - 0.0036833288 + - - 1.8023017109 + - 0.724512969 + - 0.1490860297 + - - -2.8315537469 + - 0.9917794452 + - -0.0828791169 + - - -2.4414172828 + - -0.5251717629 + - 0.9250474615 + - - -0.5651374676 + - 0.9376486848 + - -1.0360907301 + - - 1.890568837 + - -1.3792701249 + - -0.0707878951 + - - 2.8761808446 + - 0.8317535841 + - 0.1726707587 + - - 1.1965055087 + - 1.6111853457 + - 0.2678066384 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.5198044928214693 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1316415852 + - 0.2240410229 + - 0.2099863385 + - - -0.9238533918 + - 0.2039462193 + - -0.3217461581 + - - -0.0393865818 + - -0.8080516464 + - -0.0527280438 + - - 1.2848509264 + - -0.486418878 + - 0.0036833288 + - - 1.8023017109 + - 0.724512969 + - 0.1490860297 + - - -2.8315537469 + - 0.9917794452 + - -0.0828791169 + - - -2.4414172828 + - -0.5251717629 + - 0.9250474615 + - - -0.5651374676 + - 0.9376486848 + - -1.0360907301 + - - 1.890568837 + - -1.3792701249 + - -0.0707878951 + - - 2.8761808446 + - 0.8317535841 + - 0.1726707587 + - - 1.1965055087 + - 1.6111853457 + - 0.2678066384 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.0301596812084606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1316415852 + - 0.2240410229 + - 0.2099863385 + - - -0.9238533918 + - 0.2039462193 + - -0.3217461581 + - - -0.0393865818 + - -0.8080516464 + - -0.0527280438 + - - 1.2848509264 + - -0.486418878 + - 0.0036833288 + - - 1.8023017109 + - 0.724512969 + - 0.1490860297 + - - -2.8315537469 + - 0.9917794452 + - -0.0828791169 + - - -2.4414172828 + - -0.5251717629 + - 0.9250474615 + - - -0.5651374676 + - 0.9376486848 + - -1.0360907301 + - - 1.890568837 + - -1.3792701249 + - -0.0707878951 + - - 2.8761808446 + - 0.8317535841 + - 0.1726707587 + - - 1.1965055087 + - 1.6111853457 + - 0.2678066384 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.8738245915892061 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1316415852 + - 0.2240410229 + - 0.2099863385 + - - -0.9238533918 + - 0.2039462193 + - -0.3217461581 + - - -0.0393865818 + - -0.8080516464 + - -0.0527280438 + - - 1.2848509264 + - -0.486418878 + - 0.0036833288 + - - 1.8023017109 + - 0.724512969 + - 0.1490860297 + - - -2.8315537469 + - 0.9917794452 + - -0.0828791169 + - - -2.4414172828 + - -0.5251717629 + - 0.9250474615 + - - -0.5651374676 + - 0.9376486848 + - -1.0360907301 + - - 1.890568837 + - -1.3792701249 + - -0.0707878951 + - - 2.8761808446 + - 0.8317535841 + - 0.1726707587 + - - 1.1965055087 + - 1.6111853457 + - 0.2678066384 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.532306253234221 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.157593 + - 0.208844 + - 0.204828 + - - -0.932089 + - 0.207526 + - -0.310245 + - - -0.036633 + - -0.778756 + - -0.036418 + - - 1.283363 + - -0.480418 + - 0.010149 + - - 1.833927 + - 0.727362 + - 0.143188 + - - -2.871282 + - 0.975182 + - -0.097535 + - - -2.470371 + - -0.557263 + - 0.916834 + - - -0.580025 + - 0.963468 + - -1.023246 + - - 1.881249 + - -1.392195 + - -0.060983 + - - 2.920581 + - 0.812538 + - 0.156512 + - - 1.246291 + - 1.639667 + - 0.260962 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.549996402817268 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.143848 + - 0.211966 + - 0.204878 + - - -0.928062 + - 0.208362 + - -0.309152 + - - -0.037981 + - -0.788257 + - -0.039899 + - - 1.282164 + - -0.478733 + - 0.008402 + - - 1.819454 + - 0.724957 + - 0.141773 + - - -2.847116 + - 0.975966 + - -0.091825 + - - -2.460582 + - -0.545067 + - 0.909457 + - - -0.573208 + - 0.955132 + - -1.013407 + - - 1.879128 + - -1.378928 + - -0.061299 + - - 2.895393 + - 0.815281 + - 0.158997 + - - 1.232075 + - 1.625275 + - 0.256124 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.196676761468519 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.159705 + - 0.205942 + - 0.199564 + - - -0.933626 + - 0.217143 + - -0.297461 + - - -0.039173 + - -0.783735 + - -0.026129 + - - 1.289913 + - -0.47896 + - 0.013669 + - - 1.834864 + - 0.725901 + - 0.132293 + - - -2.865051 + - 0.968199 + - -0.095666 + - - -2.482496 + - -0.561911 + - 0.888894 + - - -0.569489 + - 0.97435 + - -0.983552 + - - 1.878365 + - -1.384418 + - -0.050323 + - - 2.910837 + - 0.81388 + - 0.142838 + - - 1.25298 + - 1.629564 + - 0.239921 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.984816686407665 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.155154 + - 0.21807 + - 0.20492 + - - -0.968457 + - 0.220477 + - -0.348441 + - - -0.036447 + - -0.770779 + - -0.068222 + - - 1.309687 + - -0.473876 + - 0.013587 + - - 1.851362 + - 0.713594 + - 0.160378 + - - -2.884256 + - 0.953701 + - -0.065611 + - - -2.424045 + - -0.525073 + - 0.927205 + - - -0.650984 + - 0.945203 + - -1.072473 + - - 1.883143 + - -1.373472 + - -0.052782 + - - 2.916674 + - 0.807002 + - 0.203406 + - - 1.275894 + - 1.611106 + - 0.262082 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.274789196604793 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.170253 + - 0.203602 + - 0.197486 + - - -0.939391 + - 0.219825 + - -0.295802 + - - -0.040312 + - -0.77972 + - -0.017548 + - - 1.292789 + - -0.475812 + - 0.015399 + - - 1.847491 + - 0.727627 + - 0.133284 + - - -2.881644 + - 0.960872 + - -0.101907 + - - -2.488661 + - -0.566433 + - 0.888547 + - - -0.57648 + - 0.976218 + - -0.986116 + - - 1.875704 + - -1.386348 + - -0.053196 + - - 2.92569 + - 0.809412 + - 0.135593 + - - 1.272485 + - 1.636711 + - 0.24831 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.7161664348085997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.17121 + - 0.200644 + - 0.194807 + - - -0.934699 + - 0.216814 + - -0.283657 + - - -0.039161 + - -0.779724 + - -0.00532 + - - 1.289516 + - -0.474054 + - 0.016456 + - - 1.845866 + - 0.728599 + - 0.128174 + - - -2.877107 + - 0.9623 + - -0.108686 + - - -2.505168 + - -0.570806 + - 0.877683 + - - -0.561627 + - 0.977346 + - -0.965381 + - - 1.87374 + - -1.385194 + - -0.056943 + - - 2.924707 + - 0.811347 + - 0.120133 + - - 1.27256 + - 1.638684 + - 0.246781 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.8882979832002995 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.17121 + - 0.200644 + - 0.194807 + - - -0.934699 + - 0.216814 + - -0.283657 + - - -0.039161 + - -0.779724 + - -0.00532 + - - 1.289516 + - -0.474054 + - 0.016456 + - - 1.845866 + - 0.728599 + - 0.128174 + - - -2.877107 + - 0.9623 + - -0.108686 + - - -2.505168 + - -0.570806 + - 0.877683 + - - -0.561627 + - 0.977346 + - -0.965381 + - - 1.87374 + - -1.385194 + - -0.056943 + - - 2.924707 + - 0.811347 + - 0.120133 + - - 1.27256 + - 1.638684 + - 0.246781 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.2799873774888588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1312167996 + - 0.2246439422 + - 0.2100169741 + - - -0.9237560061 + - 0.203581832 + - -0.3221993681 + - - -0.0396105789 + - -0.8080565099 + - -0.052101769 + - - 1.2841177295 + - -0.4861530842 + - 0.003587892 + - - 1.8025434687 + - 0.7242497932 + - 0.1489651928 + - - -2.832309203 + - 0.9911776951 + - -0.0830720583 + - - -2.4397377213 + - -0.5240150312 + - 0.9261313757 + - - -0.5649183495 + - 0.9358341112 + - -1.0380482704 + - - 1.8896378143 + - -1.3792035167 + - -0.0718420025 + - - 2.8764104127 + - 0.8314288038 + - 0.1723882022 + - - 1.1976713228 + - 1.6112951175 + - 0.2690327605 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.674020161120137 + value: -1.235151629573715 class: ThermoData xyz_dict: coords: @@ -81,6 +909,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.458744456946167 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.143848 + - 0.211966 + - 0.204878 + - - -0.928062 + - 0.208362 + - -0.309152 + - - -0.037981 + - -0.788257 + - -0.039899 + - - 1.282164 + - -0.478733 + - 0.008402 + - - 1.819454 + - 0.724957 + - 0.141773 + - - -2.847116 + - 0.975966 + - -0.091825 + - - -2.460582 + - -0.545067 + - 0.909457 + - - -0.573208 + - 0.955132 + - -1.013407 + - - 1.879128 + - -1.378928 + - -0.061299 + - - 2.895393 + - 0.815281 + - 0.158997 + - - 1.232075 + - 1.625275 + - 0.256124 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index 5064bab617..dc91db4b80 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -7,13 +7,585 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.354392549988 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1737675462 + - -0.1999483017 + - 0.0 + - - 0.022297658 + - 0.4345927723 + - 0.0 + - - -1.1522007194 + - -0.2230002431 + - 0.0 + - - 1.2208179028 + - -1.2797359262 + - 0.0 + - - 2.0893812915 + - 0.3713646243 + - 0.0 + - - -0.1167839449 + - 1.5075066665 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.59908936800709 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1737675462 + - -0.1999483017 + - 0.0 + - - 0.022297658 + - 0.4345927723 + - 0.0 + - - -1.1522007194 + - -0.2230002431 + - 0.0 + - - 1.2208179028 + - -1.2797359262 + - 0.0 + - - 2.0893812915 + - 0.3713646243 + - 0.0 + - - -0.1167839449 + - 1.5075066665 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.82011081759573 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1737675462 + - -0.1999483017 + - 0.0 + - - 0.022297658 + - 0.4345927723 + - 0.0 + - - -1.1522007194 + - -0.2230002431 + - 0.0 + - - 1.2208179028 + - -1.2797359262 + - 0.0 + - - 2.0893812915 + - 0.3713646243 + - 0.0 + - - -0.1167839449 + - 1.5075066665 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.73329078971398 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1737675462 + - -0.1999483017 + - 0.0 + - - 0.022297658 + - 0.4345927723 + - 0.0 + - - -1.1522007194 + - -0.2230002431 + - 0.0 + - - 1.2208179028 + - -1.2797359262 + - 0.0 + - - 2.0893812915 + - 0.3713646243 + - 0.0 + - - -0.1167839449 + - 1.5075066665 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.902284583958217 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.174829 + - -0.20164 + - 0.0 + - - 0.008993 + - 0.427804 + - 0.0 + - - -1.155461 + - -0.215872 + - 0.0 + - - 1.22836 + - -1.291916 + - 0.0 + - - 2.097962 + - 0.377772 + - 0.0 + - - -0.117403 + - 1.514632 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.91897062840544 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.171872 + - -0.200675 + - 0.0 + - - 0.018213 + - 0.430796 + - 0.0 + - - -1.151777 + - -0.21738 + - 0.0 + - - 1.226195 + - -1.280617 + - 0.0 + - - 2.086927 + - 0.372792 + - 0.0 + - - -0.11415 + - 1.505865 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.48502894931602 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.174321 + - -0.200197 + - 0.0 + - - 0.019781 + - 0.434228 + - 0.0 + - - -1.158182 + - -0.220116 + - 0.0 + - - 1.227243 + - -1.279886 + - 0.0 + - - 2.09193 + - 0.369037 + - 0.0 + - - -0.117813 + - 1.507714 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.50806379088107 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.170644 + - -0.190737 + - -0.0 + - - 0.025147 + - 0.432484 + - 0.0 + - - -1.167453 + - -0.22865 + - 0.0 + - - 1.222461 + - -1.25988 + - 0.0 + - - 2.084671 + - 0.364763 + - 0.0 + - - -0.098189 + - 1.492799 + - -0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.534879796801576 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.176299 + - -0.199308 + - 0.0 + - - 0.017913 + - 0.433797 + - 0.0 + - - -1.161391 + - -0.221084 + - 0.0 + - - 1.226683 + - -1.280432 + - 0.0 + - - 2.096219 + - 0.368812 + - 0.0 + - - -0.118444 + - 1.508994 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.50725869789073 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.173974 + - -0.201477 + - -0.0 + - - 0.012154 + - 0.428215 + - 0.0 + - - -1.159559 + - -0.211542 + - -0.0 + - - 1.234715 + - -1.282637 + - 0.0 + - - 2.091592 + - 0.371644 + - -0.0 + - - -0.115597 + - 1.506576 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.26563763970578 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.173974 + - -0.201477 + - 0.0 + - - 0.012154 + - 0.428215 + - 0.0 + - - -1.159559 + - -0.211542 + - -0.0 + - - 1.234715 + - -1.282637 + - 0.0 + - - 2.091592 + - 0.371644 + - -0.0 + - - -0.115597 + - 1.506576 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.20146319264615 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.176301 + - -0.19931 + - -0.0 + - - 0.017915 + - 0.433799 + - -0.0 + - - -1.16139 + - -0.221083 + - 0.0 + - - 1.226681 + - -1.280439 + - -0.0 + - - 2.096215 + - 0.368818 + - 0.0 + - - -0.118443 + - 1.508995 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.389342841557905 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1738878798 + - -0.1993499695 + - 0.0 + - - 0.0215253433 + - 0.4337557181 + - 0.0 + - - -1.151803558 + - -0.2228307693 + - 0.0 + - - 1.2207109595 + - -1.2790994505 + - 0.0 + - - 2.0899463623 + - 0.3711738549 + - 0.0 + - - -0.1169046387 + - 1.5069680277 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.36289731828119 + value: -34.76684396521396 class: ThermoData xyz_dict: coords: @@ -51,6 +623,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.75936827140467 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.171872 + - -0.200675 + - 0.0 + - - 0.018213 + - 0.430796 + - 0.0 + - - -1.151777 + - -0.21738 + - 0.0 + - - 1.226195 + - -1.280617 + - 0.0 + - - 2.086927 + - 0.372792 + - 0.0 + - - -0.11415 + - 1.505865 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index 18b56e75e1..7c62232ca0 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -7,13 +7,520 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.13024632566325 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5852880692 + - -0.029509516 + - 0.0 + - - -0.7031801911 + - 0.1425708637 + - 0.0 + - - 1.2801895459 + - 0.804704432 + - 0.0 + - - 1.0269452848 + - -1.0269888058 + - 0.0 + - - -1.5997820992 + - -0.4560837126 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.96092522711903 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5852880692 + - -0.029509516 + - 0.0 + - - -0.7031801911 + - 0.1425708637 + - 0.0 + - - 1.2801895459 + - 0.804704432 + - 0.0 + - - 1.0269452848 + - -1.0269888058 + - 0.0 + - - -1.5997820992 + - -0.4560837126 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.43246463736689 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5852880692 + - -0.029509516 + - 0.0 + - - -0.7031801911 + - 0.1425708637 + - 0.0 + - - 1.2801895459 + - 0.804704432 + - 0.0 + - - 1.0269452848 + - -1.0269888058 + - 0.0 + - - -1.5997820992 + - -0.4560837126 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.50476302502007 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5852880692 + - -0.029509516 + - 0.0 + - - -0.7031801911 + - 0.1425708637 + - 0.0 + - - 1.2801895459 + - 0.804704432 + - 0.0 + - - 1.0269452848 + - -1.0269888058 + - 0.0 + - - -1.5997820992 + - -0.4560837126 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.70597382500551 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.587256 + - -0.028431 + - 0.0 + - - -0.711077 + - 0.152694 + - 0.0 + - - 1.292093 + - 0.81223 + - 0.0 + - - 1.031048 + - -1.03625 + - 0.0 + - - -1.609859 + - -0.465549 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.8370170638712 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.584216 + - -0.029348 + - 0.0 + - - -0.704147 + - 0.147434 + - 0.0 + - - 1.281256 + - 0.804133 + - 0.0 + - - 1.024975 + - -1.02761 + - 0.0 + - - -1.59684 + - -0.459915 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 73.65715296678808 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.584154 + - -0.029932 + - 0.0 + - - -0.705657 + - 0.143446 + - 0.0 + - - 1.281803 + - 0.80314 + - 0.0 + - - 1.031687 + - -1.026225 + - 0.0 + - - -1.602527 + - -0.455735 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.27429399977575 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.590544 + - -0.03142 + - 0.0 + - - -0.723079 + - 0.166987 + - -0.0 + - - 1.281976 + - 0.791442 + - 0.0 + - - 1.019915 + - -1.020512 + - -0.0 + - - -1.579895 + - -0.471804 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.35225678023497 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.584774 + - -0.030327 + - 0.0 + - - -0.707829 + - 0.145136 + - 0.0 + - - 1.283406 + - 0.803992 + - 0.0 + - - 1.034108 + - -1.027559 + - 0.0 + - - -1.604998 + - -0.456549 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.70881992816938 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.584241 + - -0.030509 + - -0.0 + - - -0.709614 + - 0.143728 + - 0.0 + - - 1.28511 + - 0.802566 + - 0.0 + - - 1.038564 + - -1.026007 + - 0.0 + - - -1.608841 + - -0.455084 + - -0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.21253975907982 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.584241 + - -0.030509 + - -0.0 + - - -0.709614 + - 0.143728 + - 0.0 + - - 1.28511 + - 0.802566 + - -0.0 + - - 1.038564 + - -1.026007 + - 0.0 + - - -1.608841 + - -0.455084 + - -0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.99862794594516 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.584774 + - -0.030326 + - 0.0 + - - -0.707829 + - 0.145134 + - 0.0 + - - 1.283407 + - 0.803991 + - -0.0 + - - 1.034109 + - -1.027557 + - -0.0 + - - -1.605 + - -0.456548 + - -0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 73.8275522475994 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.585205117 + - -0.0295593147 + - 2.1e-09 + - - -0.7031964115 + - 0.1425010225 + - 0.0 + - - 1.2796139588 + - 0.8051259729 + - 0.0 + - - 1.0280375151 + - -1.0264428654 + - 0.0 + - - -1.5997037067 + - -0.4563333543 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.49365666946144 + value: 72.41157025822379 class: ThermoData xyz_dict: coords: @@ -46,6 +553,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.34840071242473 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.584216 + - -0.029348 + - 0.0 + - - -0.704147 + - 0.147434 + - 0.0 + - - 1.281256 + - 0.804133 + - 0.0 + - - 1.024975 + - -1.02761 + - 0.0 + - - -1.59684 + - -0.459915 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 200c5e83e9..b14a9300f7 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -1,18 +1,425 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 C u0 p0 c0 {2,D} {3,S} {4,S} 2 C u0 p1 c0 {1,D} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 98.07318558328475 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.813925504 + - -2.2279e-06 + - -0.0 + - - -0.4747776329 + - -4.652e-07 + - 0.0 + - - -1.0174298056 + - 0.9413378279 + - -0.0 + - - -1.0174574215 + - -0.9413216692 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 99.05980117443505 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.813925504 + - -2.2279e-06 + - -0.0 + - - -0.4747776329 + - -4.652e-07 + - 0.0 + - - -1.0174298056 + - 0.9413378279 + - -0.0 + - - -1.0174574215 + - -0.9413216692 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 98.61817404981494 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.813925504 + - -2.2279e-06 + - -0.0 + - - -0.4747776329 + - -4.652e-07 + - 0.0 + - - -1.0174298056 + - 0.9413378279 + - -0.0 + - - -1.0174574215 + - -0.9413216692 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 98.64736968860515 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.813925504 + - -2.2279e-06 + - -0.0 + - - -0.4747776329 + - -4.652e-07 + - 0.0 + - - -1.0174298056 + - 0.9413378279 + - -0.0 + - - -1.0174574215 + - -0.9413216692 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 102.6658077947572 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.826523 + - -7.0e-06 + - 0.0 + - - -0.473008 + - 3.0e-06 + - 0.0 + - - -1.024617 + - 0.948459 + - 0.0 + - - -1.024637 + - -0.948441 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 102.82727712513056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.816475 + - -7.0e-06 + - 0.0 + - - -0.472911 + - 3.0e-06 + - 0.0 + - - -1.019642 + - 0.939378 + - 0.0 + - - -1.019662 + - -0.93936 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 103.63625890622262 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.81981 + - -8.0e-06 + - 0.0 + - - -0.471033 + - 4.0e-06 + - 0.0 + - - -1.022249 + - 0.937307 + - 0.0 + - - -1.022267 + - -0.937288 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 96.76752952396657 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.820889 + - -8.0e-06 + - -0.0 + - - -0.472734 + - 4.0e-06 + - 0.0 + - - -1.021939 + - 0.924797 + - -0.0 + - - -1.021956 + - -0.924779 + - -0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 95.40089004667706 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.823138 + - -8.0e-06 + - 0.0 + - - -0.472035 + - 4.0e-06 + - 0.0 + - - -1.023412 + - 0.938485 + - 0.0 + - - -1.02343 + - -0.938466 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 98.06147530071831 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.829674 + - -9.0e-06 + - 0.0 + - - -0.469809 + - 4.0e-06 + - -0.0 + - - -1.027793 + - 0.934644 + - 0.0 + - - -1.027811 + - -0.934626 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 96.75293080309476 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.829674 + - -9.0e-06 + - 0.0 + - - -0.469809 + - 4.0e-06 + - -0.0 + - - -1.027793 + - 0.934644 + - 0.0 + - - -1.027811 + - -0.934626 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 117.97965966678828 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8140806625 + - -1.8775e-06 + - -0.0 + - - -0.4747161156 + - -4.007e-07 + - 0.0 + - - -1.0180819776 + - 0.9408338407 + - -0.0 + - - -1.0181053036 + - -0.9408201714 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 96.11494338274596 + value: 97.47276476834443 class: ThermoData xyz_dict: coords: @@ -40,6 +447,40 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 103.67877013362028 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.816475 + - -7.0e-06 + - 0.0 + - - -0.472911 + - 3.0e-06 + - 0.0 + - - -1.019642 + - 0.939378 + - 0.0 + - - -1.019662 + - -0.93936 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index 7645f25693..1f630745e4 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -4,13 +4,390 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.386005821515056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1171786926 + - - -0.7626165626 + - -0.0 + - -0.4687147703 + - - 0.7626165626 + - 0.0 + - -0.4687147703 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.65181799089465 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1171786926 + - - -0.7626165626 + - -0.0 + - -0.4687147703 + - - 0.7626165626 + - 0.0 + - -0.4687147703 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.38773216361688 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1171786926 + - - -0.7626165626 + - -0.0 + - -0.4687147703 + - - 0.7626165626 + - 0.0 + - -0.4687147703 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.082689567805964 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1171786926 + - - -0.7626165626 + - -0.0 + - -0.4687147703 + - - 0.7626165626 + - 0.0 + - -0.4687147703 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.849410077962986 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.123603 + - - -0.754929 + - 0.0 + - -0.471927 + - - 0.754929 + - 0.0 + - -0.471927 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.87391906529317 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1133 + - - -0.761884 + - 0.0 + - -0.466776 + - - 0.761884 + - 0.0 + - -0.466776 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.57102838397266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.116215 + - - -0.765011 + - 0.0 + - -0.468234 + - - 0.765011 + - 0.0 + - -0.468234 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.622112851146305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.106821 + - - -0.780464 + - 0.0 + - -0.463536 + - - 0.780464 + - 0.0 + - -0.463536 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.12397836432064 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.122239 + - - -0.757073 + - 0.0 + - -0.471245 + - - 0.757073 + - -0.0 + - -0.471245 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.66466159961337 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.122716 + - - -0.756685 + - -0.0 + - -0.471483 + - - 0.756685 + - -0.0 + - -0.471483 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.355246210461836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.122716 + - - -0.756685 + - 0.0 + - -0.471483 + - - 0.756685 + - 0.0 + - -0.471483 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.6440763107292 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.122239 + - - -0.757073 + - 0.0 + - -0.471245 + - - 0.757073 + - 0.0 + - -0.471245 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.74472507356402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1169630038 + - - -0.7626818835 + - -0.0 + - -0.4678520154 + - - 0.7626818835 + - 0.0 + - -0.4678520154 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.42338909690702 + value: -55.725399721937734 class: ThermoData xyz_dict: coords: @@ -33,6 +410,35 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.147885572621234 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1133 + - - -0.761884 + - 0.0 + - -0.466776 + - - 0.761884 + - 0.0 + - -0.466776 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 @@ -68,7 +474,7 @@ reference_data: uncertainty: 0.1 uncertainty_type: +|- units: kJ/mol - value: 917.8 + value: 917.8000000000005 class: ReferenceDataEntry xyz_dict: coords: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index 2b04d0003a..9081b6555b 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -7,13 +7,585 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.6011023839783305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.660559508 + - 0.0 + - 0.96282001 + - - -1.6336645967 + - 0.0 + - -0.4510717871 + - - 0.660559508 + - -4.94e-08 + - 0.96282001 + - - 1.6336645967 + - 1.21e-08 + - -0.4510717871 + - - -1.2111768594 + - 0.0 + - 1.8912996787 + - - 1.2111768594 + - -9.16e-08 + - 1.8912996787 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.06035803322521067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.660559508 + - 0.0 + - 0.96282001 + - - -1.6336645967 + - 0.0 + - -0.4510717871 + - - 0.660559508 + - -4.94e-08 + - 0.96282001 + - - 1.6336645967 + - 1.21e-08 + - -0.4510717871 + - - -1.2111768594 + - 0.0 + - 1.8912996787 + - - 1.2111768594 + - -9.16e-08 + - 1.8912996787 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.1823697830790341 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.660559508 + - 0.0 + - 0.96282001 + - - -1.6336645967 + - 0.0 + - -0.4510717871 + - - 0.660559508 + - -4.94e-08 + - 0.96282001 + - - 1.6336645967 + - 1.21e-08 + - -0.4510717871 + - - -1.2111768594 + - 0.0 + - 1.8912996787 + - - 1.2111768594 + - -9.16e-08 + - 1.8912996787 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.30697911557519614 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.660559508 + - 0.0 + - 0.96282001 + - - -1.6336645967 + - 0.0 + - -0.4510717871 + - - 0.660559508 + - -4.94e-08 + - 0.96282001 + - - 1.6336645967 + - 1.21e-08 + - -0.4510717871 + - - -1.2111768594 + - 0.0 + - 1.8912996787 + - - 1.2111768594 + - -9.16e-08 + - 1.8912996787 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.220407638179395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.666003 + - 0.0 + - 0.958879 + - - -1.646759 + - 0.0 + - -0.455867 + - - 0.666003 + - 0.0 + - 0.958879 + - - 1.646759 + - 0.0 + - -0.455867 + - - -1.218458 + - 0.0 + - 1.900037 + - - 1.218458 + - 0.0 + - 1.900037 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.391034115004752 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.660782 + - 0.0 + - 0.958009 + - - -1.645862 + - 0.0 + - -0.444909 + - - 0.660782 + - 0.0 + - 0.958009 + - - 1.645862 + - 0.0 + - -0.444909 + - - -1.207426 + - 0.0 + - 1.889948 + - - 1.207426 + - 0.0 + - 1.889948 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.97279891839599 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.662352 + - 0.0 + - 0.960639 + - - -1.650299 + - 0.0 + - -0.448114 + - - 0.662352 + - 0.0 + - 0.960639 + - - 1.650299 + - 0.0 + - -0.448114 + - - -1.211791 + - 0.0 + - 1.890523 + - - 1.211791 + - 0.0 + - 1.890523 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.523022244795913 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.654392 + - -0.0 + - 0.966191 + - - -1.647346 + - 0.0 + - -0.44707 + - - 0.654392 + - -0.0 + - 0.966191 + - - 1.647346 + - -0.0 + - -0.44707 + - - -1.200985 + - -0.0 + - 1.883927 + - - 1.200985 + - -0.0 + - 1.883927 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.275055636424311 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.663557 + - -0.0 + - 0.962743 + - - -1.662448 + - 0.0 + - -0.450875 + - - 0.663557 + - -0.0 + - 0.962743 + - - 1.662448 + - 0.0 + - -0.450875 + - - -1.217588 + - -0.0 + - 1.89118 + - - 1.217588 + - -0.0 + - 1.89118 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.6609235452553824 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.664136 + - -0.0 + - 0.961151 + - - -1.660816 + - 0.0 + - -0.44916 + - - 0.664136 + - -0.0 + - 0.961151 + - - 1.660816 + - -0.0 + - -0.44916 + - - -1.21795 + - -0.0 + - 1.891057 + - - 1.21795 + - -0.0 + - 1.891057 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.6174253789367772 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.664136 + - -0.0 + - 0.961151 + - - -1.660816 + - 0.0 + - -0.44916 + - - 0.664136 + - -0.0 + - 0.961151 + - - 1.660816 + - -0.0 + - -0.44916 + - - -1.21795 + - -0.0 + - 1.891057 + - - 1.21795 + - -0.0 + - 1.891057 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.909784200452148 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.663557 + - -0.0 + - 0.962738 + - - -1.662465 + - 0.0 + - -0.450873 + - - 0.663557 + - -0.0 + - 0.962738 + - - 1.662465 + - -0.0 + - -0.450873 + - - -1.217576 + - -0.0 + - 1.891183 + - - 1.217576 + - -0.0 + - 1.891183 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.2040253361779194 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6605415095 + - 0.0 + - 0.962789983 + - - -1.6333465075 + - 0.0 + - -0.4510445782 + - - 0.6605415095 + - -3.21e-08 + - 0.962789983 + - - 1.6333465075 + - 6.0e-09 + - -0.4510445782 + - - -1.2116577001 + - 0.0 + - 1.8910166032 + - - 1.2116577001 + - 1.92e-08 + - 1.8910166032 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.1581472522110803 + value: 0.7134769967904527 class: ThermoData xyz_dict: coords: @@ -51,6 +623,50 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.588396749995128 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.660782 + - 0.0 + - 0.958009 + - - -1.645862 + - 0.0 + - -0.444909 + - - 0.660782 + - 0.0 + - 0.958009 + - - 1.645862 + - 0.0 + - -0.444909 + - - -1.207426 + - 0.0 + - 1.889948 + - - 1.207426 + - 0.0 + - 1.889948 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index a7a37b30f2..9da0b9b295 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -17,13 +17,1235 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.1296891688475443 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6610025451 + - -1.29702294 + - -0.0602744797 + - - -0.6610913269 + - -1.2969878054 + - 0.0603122351 + - - -1.4888193625 + - -0.0422874313 + - 0.1118851017 + - - -0.6886848519 + - 1.181082531 + - -0.3274762122 + - - 0.6887868591 + - 1.1809871195 + - 0.3275642773 + - - 1.4888057422 + - -0.042370871 + - -0.1120149827 + - - 1.1887039493 + - -2.2433692966 + - -0.1189430576 + - - -1.1888773716 + - -2.2432800511 + - 0.1191554708 + - - -2.3735430034 + - -0.1638732658 + - -0.5185014135 + - - -1.8668246444 + - 0.1020787655 + - 1.1307184876 + - - -1.2337811544 + - 2.0957929593 + - -0.0868881601 + - - -0.5655237317 + - 1.1594915255 + - -1.415278062 + - - 0.5656218242 + - 1.1591233945 + - 1.4153596079 + - - 1.2339822659 + - 2.0956931575 + - 0.0871710751 + - - 1.8665801362 + - 0.1019764007 + - -1.1309354515 + - - 2.3736640992 + - -0.1640372057 + - 0.5181658665 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.5168701166657295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6610025451 + - -1.29702294 + - -0.0602744797 + - - -0.6610913269 + - -1.2969878054 + - 0.0603122351 + - - -1.4888193625 + - -0.0422874313 + - 0.1118851017 + - - -0.6886848519 + - 1.181082531 + - -0.3274762122 + - - 0.6887868591 + - 1.1809871195 + - 0.3275642773 + - - 1.4888057422 + - -0.042370871 + - -0.1120149827 + - - 1.1887039493 + - -2.2433692966 + - -0.1189430576 + - - -1.1888773716 + - -2.2432800511 + - 0.1191554708 + - - -2.3735430034 + - -0.1638732658 + - -0.5185014135 + - - -1.8668246444 + - 0.1020787655 + - 1.1307184876 + - - -1.2337811544 + - 2.0957929593 + - -0.0868881601 + - - -0.5655237317 + - 1.1594915255 + - -1.415278062 + - - 0.5656218242 + - 1.1591233945 + - 1.4153596079 + - - 1.2339822659 + - 2.0956931575 + - 0.0871710751 + - - 1.8665801362 + - 0.1019764007 + - -1.1309354515 + - - 2.3736640992 + - -0.1640372057 + - 0.5181658665 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.2554581211438066 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6610025451 + - -1.29702294 + - -0.0602744797 + - - -0.6610913269 + - -1.2969878054 + - 0.0603122351 + - - -1.4888193625 + - -0.0422874313 + - 0.1118851017 + - - -0.6886848519 + - 1.181082531 + - -0.3274762122 + - - 0.6887868591 + - 1.1809871195 + - 0.3275642773 + - - 1.4888057422 + - -0.042370871 + - -0.1120149827 + - - 1.1887039493 + - -2.2433692966 + - -0.1189430576 + - - -1.1888773716 + - -2.2432800511 + - 0.1191554708 + - - -2.3735430034 + - -0.1638732658 + - -0.5185014135 + - - -1.8668246444 + - 0.1020787655 + - 1.1307184876 + - - -1.2337811544 + - 2.0957929593 + - -0.0868881601 + - - -0.5655237317 + - 1.1594915255 + - -1.415278062 + - - 0.5656218242 + - 1.1591233945 + - 1.4153596079 + - - 1.2339822659 + - 2.0956931575 + - 0.0871710751 + - - 1.8665801362 + - 0.1019764007 + - -1.1309354515 + - - 2.3736640992 + - -0.1640372057 + - 0.5181658665 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.6143067232933068 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6610025451 + - -1.29702294 + - -0.0602744797 + - - -0.6610913269 + - -1.2969878054 + - 0.0603122351 + - - -1.4888193625 + - -0.0422874313 + - 0.1118851017 + - - -0.6886848519 + - 1.181082531 + - -0.3274762122 + - - 0.6887868591 + - 1.1809871195 + - 0.3275642773 + - - 1.4888057422 + - -0.042370871 + - -0.1120149827 + - - 1.1887039493 + - -2.2433692966 + - -0.1189430576 + - - -1.1888773716 + - -2.2432800511 + - 0.1191554708 + - - -2.3735430034 + - -0.1638732658 + - -0.5185014135 + - - -1.8668246444 + - 0.1020787655 + - 1.1307184876 + - - -1.2337811544 + - 2.0957929593 + - -0.0868881601 + - - -0.5655237317 + - 1.1594915255 + - -1.415278062 + - - 0.5656218242 + - 1.1591233945 + - 1.4153596079 + - - 1.2339822659 + - 2.0956931575 + - 0.0871710751 + - - 1.8665801362 + - 0.1019764007 + - -1.1309354515 + - - 2.3736640992 + - -0.1640372057 + - 0.5181658665 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.801493144670438 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.66105 + - -1.298735 + - -0.05579 + - - -0.661162 + - -1.298684 + - 0.055727 + - - -1.488657 + - -0.045921 + - 0.107686 + - - -0.691442 + - 1.183592 + - -0.321665 + - - 0.69153 + - 1.183521 + - 0.321719 + - - 1.488646 + - -0.046036 + - -0.107691 + - - 1.190358 + - -2.244488 + - -0.111387 + - - -1.190546 + - -2.244398 + - 0.11128 + - - -2.371492 + - -0.164732 + - -0.526381 + - - -1.8709 + - 0.091101 + - 1.126248 + - - -1.236137 + - 2.094445 + - -0.065321 + - - -0.57798 + - 1.176523 + - -1.410495 + - - 0.578067 + - 1.17641 + - 1.410549 + - - 1.236298 + - 2.094343 + - 0.065418 + - 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C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.808205483888878 + value: 0.5337656420653606 class: ThermoData xyz_dict: coords: @@ -111,6 +1333,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.316249108778813 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.66105 + - -1.298735 + - -0.05579 + - - -0.661162 + - -1.298684 + - 0.055727 + - - -1.488657 + - -0.045921 + - 0.107686 + - - -0.691442 + - 1.183592 + - -0.321665 + - - 0.69153 + - 1.183521 + - 0.321719 + - - 1.488646 + - -0.046036 + - -0.107691 + - - 1.190358 + - -2.244488 + - -0.111387 + - - -1.190546 + - -2.244398 + - 0.11128 + - - -2.371492 + - -0.164732 + - -0.526381 + - - -1.8709 + - 0.091101 + - 1.126248 + - - -1.236137 + - 2.094445 + - -0.065321 + - - -0.57798 + - 1.176523 + - -1.410495 + - - 0.578067 + - 1.17641 + - 1.410549 + - - 1.236298 + - 2.094343 + - 0.065418 + - - 1.8709 + - 0.091003 + - -1.126246 + - - 2.371471 + - -0.164947 + - 0.526371 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/gammaButyrolactone.yml b/input/reference_sets/main/gammaButyrolactone.yml index 751cd4b2a2..3ad758fc11 100644 --- a/input/reference_sets/main/gammaButyrolactone.yml +++ b/input/reference_sets/main/gammaButyrolactone.yml @@ -13,13 +13,457 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -88.70369430548979 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0737400349 + - -0.0282088601 + - 0.0701773202 + - - -0.8827500878 + - -0.0024811627 + - -0.003537396 + - - -0.1273094878 + - -1.1287874842 + - 0.0491745243 + - - 1.2626765021 + - -0.8145543719 + - -0.132281384 + - - 1.3970545624 + - 0.6647879399 + - 0.2220498926 + - - 0.025893332 + - 1.2009265921 + - -0.1688930706 + - - 1.8376227549 + - -1.4769481104 + - 0.5098460974 + - - 1.5268149148 + - -1.0107050339 + - -1.1740082385 + - - 2.2234890987 + - 1.1403186268 + - -0.3017529478 + - - 1.5584447525 + - 0.7801767116 + - 1.2943843215 + - - -0.0152774925 + - 1.5016752829 + - -1.2185934118 + - - -0.3399436989 + - 2.0293792931 + - 0.4312811708 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -83.14405362178003 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0737400349 + - -0.0282088601 + - 0.0701773202 + - - -0.8827500878 + - -0.0024811627 + - -0.003537396 + - - -0.1273094878 + - -1.1287874842 + - 0.0491745243 + - - 1.2626765021 + - -0.8145543719 + - -0.132281384 + - - 1.3970545624 + - 0.6647879399 + - 0.2220498926 + - - 0.025893332 + - 1.2009265921 + - -0.1688930706 + - - 1.8376227549 + - -1.4769481104 + - 0.5098460974 + - - 1.5268149148 + - -1.0107050339 + - -1.1740082385 + - - 2.2234890987 + - 1.1403186268 + - -0.3017529478 + - - 1.5584447525 + - 0.7801767116 + - 1.2943843215 + - - -0.0152774925 + - 1.5016752829 + - -1.2185934118 + - - -0.3399436989 + - 2.0293792931 + - 0.4312811708 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -86.84222372583878 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0737400349 + - -0.0282088601 + - 0.0701773202 + - - -0.8827500878 + - -0.0024811627 + - -0.003537396 + - - -0.1273094878 + - -1.1287874842 + - 0.0491745243 + - - 1.2626765021 + - -0.8145543719 + - -0.132281384 + - - 1.3970545624 + - 0.6647879399 + - 0.2220498926 + - - 0.025893332 + - 1.2009265921 + - -0.1688930706 + - - 1.8376227549 + - -1.4769481104 + - 0.5098460974 + - - 1.5268149148 + - -1.0107050339 + - -1.1740082385 + - - 2.2234890987 + - 1.1403186268 + - -0.3017529478 + - - 1.5584447525 + - 0.7801767116 + - 1.2943843215 + - - -0.0152774925 + - 1.5016752829 + - -1.2185934118 + - - -0.3399436989 + - 2.0293792931 + - 0.4312811708 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -86.53952517294539 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0737400349 + - -0.0282088601 + - 0.0701773202 + - - -0.8827500878 + - -0.0024811627 + - -0.003537396 + - - -0.1273094878 + - -1.1287874842 + - 0.0491745243 + - - 1.2626765021 + - -0.8145543719 + - -0.132281384 + - - 1.3970545624 + - 0.6647879399 + - 0.2220498926 + - - 0.025893332 + - 1.2009265921 + - -0.1688930706 + - - 1.8376227549 + - -1.4769481104 + - 0.5098460974 + - - 1.5268149148 + - -1.0107050339 + - -1.1740082385 + - - 2.2234890987 + - 1.1403186268 + - -0.3017529478 + - - 1.5584447525 + - 0.7801767116 + - 1.2943843215 + - - -0.0152774925 + - 1.5016752829 + - -1.2185934118 + - - -0.3399436989 + - 2.0293792931 + - 0.4312811708 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -73.30791864854355 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.082605 + - -0.030757 + - 0.061666 + - - -0.890252 + - -0.003296 + - -0.008414 + - - -0.130152 + - -1.131918 + - 0.037114 + - - 1.266786 + - -0.819544 + - -0.129688 + - - 1.399603 + - 0.6662 + - 0.216374 + - - 0.022185 + - 1.203353 + - -0.164033 + - - 1.832498 + - -1.478755 + - 0.525118 + - - 1.542077 + - -1.025665 + - -1.16702 + - - 2.221851 + - 1.140916 + - -0.316275 + - - 1.572442 + - 0.788151 + - 1.286566 + - - -0.023029 + - 1.519122 + - -1.209768 + - - -0.33843 + - 2.027773 + - 0.446207 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -81.79848784808253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0732346366 + - -0.0279394691 + - 0.0705839211 + - - -0.8828098885 + - -0.002355437 + - -0.0035059936 + - - -0.1273873009 + - -1.1287551896 + - 0.0488089163 + - - 1.2618616468 + - -0.8146626681 + - -0.1324480057 + - - 1.3967938553 + - 0.6644982109 + - 0.2228419456 + - - 0.0264063746 + - 1.2009241511 + - -0.169609607 + - - 1.8372378752 + - -1.4771067368 + - 0.5094512858 + - - 1.5270720551 + - -1.0097181718 + - -1.1742613137 + - - 2.2242224312 + - 1.1401377636 + - -0.2993924693 + - - 1.556435339 + - 0.7791504151 + - 1.2955846904 + - - -0.0135687713 + - 1.5006930256 + - -1.2196563944 + - - -0.3399353582 + - 2.0299754321 + - 0.4294614661 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.70634479888048 + value: -87.6743135085117 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 2168b4765b..49fff9ee3a 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -15,13 +15,1105 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.28846568933206 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9412037411 + - 1.1022324231 + - -0.0960994155 + - - 9.31883e-05 + - 0.0002392689 + - 0.378627861 + - - 1.4253280681 + - 0.2638219236 + - -0.096101758 + - - -0.4840945502 + - -1.3660749035 + - -0.0959464916 + - - -1.9599707227 + - 0.9345659683 + - 0.2578738465 + - - -0.6170256716 + - 2.0823173277 + - 0.2587396074 + - - -0.9686024125 + - 1.1349622153 + - -1.1889670157 + - - 7.57909e-05 + - 0.0002487673 + - 1.474250398 + - - 2.1114594854 + - -0.5075024559 + - 0.2586106919 + - - 1.7901820279 + - 1.2298167229 + - 0.2579750842 + - - 1.4672162536 + - 0.2710481157 + - -1.1889929895 + - - -1.4952779638 + - -1.5748166398 + - 0.2580762013 + - - 0.1694567885 + - -2.1653760558 + - 0.2584009815 + - - -0.4982513662 + - -1.4065762382 + - -1.1888479809 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.55690307558411 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9412037411 + - 1.1022324231 + - -0.0960994155 + - - 9.31883e-05 + - 0.0002392689 + - 0.378627861 + - - 1.4253280681 + - 0.2638219236 + - -0.096101758 + - - -0.4840945502 + - -1.3660749035 + - -0.0959464916 + - - -1.9599707227 + - 0.9345659683 + - 0.2578738465 + - - -0.6170256716 + - 2.0823173277 + - 0.2587396074 + - - -0.9686024125 + - 1.1349622153 + - -1.1889670157 + - - 7.57909e-05 + - 0.0002487673 + - 1.474250398 + - - 2.1114594854 + - -0.5075024559 + - 0.2586106919 + - - 1.7901820279 + - 1.2298167229 + - 0.2579750842 + - - 1.4672162536 + - 0.2710481157 + - -1.1889929895 + - - -1.4952779638 + - -1.5748166398 + - 0.2580762013 + - - 0.1694567885 + - -2.1653760558 + - 0.2584009815 + - - -0.4982513662 + - -1.4065762382 + - -1.1888479809 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.169371985106242 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9412037411 + - 1.1022324231 + - -0.0960994155 + - - 9.31883e-05 + - 0.0002392689 + - 0.378627861 + - - 1.4253280681 + - 0.2638219236 + - -0.096101758 + - - -0.4840945502 + - -1.3660749035 + - -0.0959464916 + - - -1.9599707227 + - 0.9345659683 + - 0.2578738465 + - - -0.6170256716 + - 2.0823173277 + - 0.2587396074 + - - -0.9686024125 + - 1.1349622153 + - -1.1889670157 + - - 7.57909e-05 + - 0.0002487673 + - 1.474250398 + - - 2.1114594854 + - -0.5075024559 + - 0.2586106919 + - - 1.7901820279 + - 1.2298167229 + - 0.2579750842 + - - 1.4672162536 + - 0.2710481157 + - -1.1889929895 + - - -1.4952779638 + - -1.5748166398 + - 0.2580762013 + - - 0.1694567885 + - -2.1653760558 + - 0.2584009815 + - - -0.4982513662 + - -1.4065762382 + - -1.1888479809 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.900463126336874 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9412037411 + - 1.1022324231 + - -0.0960994155 + - - 9.31883e-05 + - 0.0002392689 + - 0.378627861 + - - 1.4253280681 + - 0.2638219236 + - -0.096101758 + - - -0.4840945502 + - -1.3660749035 + - -0.0959464916 + - - -1.9599707227 + - 0.9345659683 + - 0.2578738465 + - - -0.6170256716 + - 2.0823173277 + - 0.2587396074 + - - -0.9686024125 + - 1.1349622153 + - -1.1889670157 + - - 7.57909e-05 + - 0.0002487673 + - 1.474250398 + - - 2.1114594854 + - -0.5075024559 + - 0.2586106919 + - - 1.7901820279 + - 1.2298167229 + - 0.2579750842 + - - 1.4672162536 + - 0.2710481157 + - -1.1889929895 + - - -1.4952779638 + - -1.5748166398 + - 0.2580762013 + - - 0.1694567885 + - -2.1653760558 + - 0.2584009815 + - - -0.4982513662 + - -1.4065762382 + - -1.1888479809 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.454788563276985 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.945782 + - 1.107658 + - -0.097034 + - - -8.3e-05 + - -6.6e-05 + - 0.368151 + - - 1.432143 + - 0.265068 + - -0.096874 + - - -0.486495 + - -1.37298 + - -0.096929 + - - -1.971782 + - 0.939146 + - 0.265409 + - - -0.618238 + - 2.094552 + - 0.265158 + - - -0.983705 + - 1.151861 + - -1.198516 + - - -0.000144 + - -1.2e-05 + - 1.473172 + - - 2.123046 + - -0.51194 + - 0.265536 + - - 1.799118 + - 1.23793 + - 0.265476 + - - 1.489534 + - 0.275673 + - -1.198352 + - - -1.504924 + - -1.58283 + - 0.265282 + - - 0.172517 + - -2.177196 + - 0.265526 + - - -0.505818 + - -1.427958 + - -1.198407 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.277834078588313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.942621 + - 1.103951 + - -0.096871 + - - -8.8e-05 + - -5.8e-05 + - 0.37279 + - - 1.427327 + - 0.264212 + - -0.09671 + - - -0.484863 + - -1.368398 + - -0.096729 + - - -1.960578 + - 0.935887 + - 0.260939 + - - -0.61667 + - 2.082963 + - 0.260647 + - - -0.975076 + - 1.141682 + - -1.189689 + - - -0.000124 + - -1.3e-05 + - 1.468243 + - - 2.112208 + - -0.507538 + - 0.260874 + - - 1.790674 + - 1.229813 + - 0.261201 + - - 1.476399 + - 0.273482 + - -1.189523 + - - -1.495663 + - -1.575724 + - 0.260785 + - - 0.16976 + - -2.165828 + - 0.261188 + - - -0.501301 + - -1.415525 + - -1.189545 + isotopes: + - 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- -0.942621 + - 1.103951 + - -0.096871 + - - -8.8e-05 + - -5.8e-05 + - 0.37279 + - - 1.427327 + - 0.264212 + - -0.09671 + - - -0.484863 + - -1.368398 + - -0.096729 + - - -1.960578 + - 0.935887 + - 0.260939 + - - -0.61667 + - 2.082963 + - 0.260647 + - - -0.975076 + - 1.141682 + - -1.189689 + - - -0.000124 + - -1.3e-05 + - 1.468243 + - - 2.112208 + - -0.507538 + - 0.260874 + - - 1.790674 + - 1.229813 + - 0.261201 + - - 1.476399 + - 0.273482 + - -1.189523 + - - -1.495663 + - -1.575724 + - 0.260785 + - - 0.16976 + - -2.165828 + - 0.261188 + - - -0.501301 + - -1.415525 + - -1.189545 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index a4b3495925..7f5b1eefaf 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -15,13 +15,1040 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.500837544139422 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2616289415 + - 0.6765797389 + - 0.1023048536 + - - -1.04624e-05 + - -0.0585176282 + - -0.3512115872 + - - 1.2616929486 + - 0.6764581044 + - 0.1022190535 + - - -6.89347e-05 + - -1.4750964303 + - 0.0995916156 + - - -1.2834113204 + - 1.6939037875 + - -0.2919990565 + - - -2.1614593844 + - 0.161759033 + - -0.2380251101 + - - -1.2980440545 + - 0.7342235546 + - 1.1924226586 + - - -6.60311e-05 + - -0.0530583385 + - -1.4543365703 + - - 1.2836176192 + - 1.693743384 + - -0.2921719567 + - - 1.2981350437 + - 0.7341948224 + - 1.1923318875 + - - 2.1614470522 + - 0.1614844266 + - -0.2380813439 + - - -0.9272517078 + - -2.0215100814 + - 0.2056950833 + - - 0.9271251233 + - -2.0212832973 + - 0.2067407949 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.774197865151013 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2616289415 + - 0.6765797389 + - 0.1023048536 + - - -1.04624e-05 + - -0.0585176282 + - -0.3512115872 + - - 1.2616929486 + - 0.6764581044 + - 0.1022190535 + - - -6.89347e-05 + - -1.4750964303 + - 0.0995916156 + - - -1.2834113204 + - 1.6939037875 + - -0.2919990565 + - - -2.1614593844 + - 0.161759033 + - -0.2380251101 + - - -1.2980440545 + - 0.7342235546 + - 1.1924226586 + - - -6.60311e-05 + - -0.0530583385 + - -1.4543365703 + - - 1.2836176192 + - 1.693743384 + - -0.2921719567 + - - 1.2981350437 + - 0.7341948224 + - 1.1923318875 + - - 2.1614470522 + - 0.1614844266 + - -0.2380813439 + - - -0.9272517078 + - -2.0215100814 + - 0.2056950833 + - - 0.9271251233 + - -2.0212832973 + - 0.2067407949 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.221156052655562 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2616289415 + - 0.6765797389 + - 0.1023048536 + - - -1.04624e-05 + - -0.0585176282 + - -0.3512115872 + - - 1.2616929486 + - 0.6764581044 + - 0.1022190535 + - - -6.89347e-05 + - -1.4750964303 + - 0.0995916156 + - - -1.2834113204 + - 1.6939037875 + - -0.2919990565 + - - -2.1614593844 + - 0.161759033 + - -0.2380251101 + - - -1.2980440545 + - 0.7342235546 + - 1.1924226586 + - - -6.60311e-05 + - -0.0530583385 + - -1.4543365703 + - - 1.2836176192 + - 1.693743384 + - -0.2921719567 + - - 1.2981350437 + - 0.7341948224 + - 1.1923318875 + - - 2.1614470522 + - 0.1614844266 + - -0.2380813439 + - - -0.9272517078 + - -2.0215100814 + - 0.2056950833 + - - 0.9271251233 + - -2.0212832973 + - 0.2067407949 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.266318853533107 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2616289415 + - 0.6765797389 + - 0.1023048536 + - - -1.04624e-05 + - -0.0585176282 + - -0.3512115872 + - - 1.2616929486 + - 0.6764581044 + - 0.1022190535 + - - -6.89347e-05 + - -1.4750964303 + - 0.0995916156 + - - -1.2834113204 + - 1.6939037875 + - -0.2919990565 + - - -2.1614593844 + - 0.161759033 + - -0.2380251101 + - - -1.2980440545 + - 0.7342235546 + - 1.1924226586 + - - -6.60311e-05 + - -0.0530583385 + - -1.4543365703 + - - 1.2836176192 + - 1.693743384 + - -0.2921719567 + - - 1.2981350437 + - 0.7341948224 + - 1.1923318875 + - - 2.1614470522 + - 0.1614844266 + - -0.2380813439 + - - -0.9272517078 + - -2.0215100814 + - 0.2056950833 + - - 0.9271251233 + - -2.0212832973 + - 0.2067407949 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.614422031734186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.267099 + - 0.680209 + - 0.102538 + - - 5.0e-06 + - -0.058984 + - -0.340257 + - - 1.267159 + - 0.680106 + - 0.102568 + - - -5.8e-05 + - -1.481817 + - 0.112237 + - - -1.286574 + - 1.706466 + - -0.2952 + - - -2.173944 + - 0.164706 + - -0.249264 + - - -1.318987 + - 0.740918 + - 1.201468 + - - 1.8e-05 + - -0.060932 + - -1.45287 + - - 1.286727 + - 1.706361 + - -0.295173 + - - 1.319025 + - 0.740814 + - 1.201498 + - - 2.17397 + - 0.164528 + - -0.249211 + - - -0.936666 + - -2.039706 + - 0.198581 + - - 0.936502 + - -2.03979 + - 0.198568 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.7787706134231 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.26312 + - 0.677258 + - 0.102253 + - - 4.0e-06 + - -0.059038 + - -0.346808 + - - 1.26318 + - 0.677154 + - 0.102276 + - - -5.9e-05 + - -1.476214 + - 0.103457 + - - -1.281797 + - 1.695484 + - -0.291218 + - - -2.162426 + - 0.164414 + - -0.244169 + - - -1.306532 + - 0.73438 + - 1.192514 + - - 1.3e-05 + - -0.055492 + - -1.449754 + - - 1.281947 + - 1.695379 + - -0.291192 + - - 1.306579 + - 0.734269 + - 1.192538 + - - 2.16245 + - 0.164237 + - -0.244132 + - - -0.928082 + - -2.024443 + - 0.204828 + - - 0.92792 + - -2.024508 + - 0.204887 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 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1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.863235040008496 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.266845 + - 0.684589 + - 0.102114 + - - 4.0e-06 + - -0.059388 + - -0.36984 + - - 1.266905 + - 0.684485 + - 0.102139 + - - -5.9e-05 + - -1.483599 + - 0.131078 + - - -1.281756 + - 1.698254 + - -0.283388 + - - -2.163166 + - 0.177919 + - -0.239607 + - - -1.290684 + - 0.727931 + - 1.185608 + - - 1.5e-05 + - -0.065948 + - -1.459697 + - - 1.281907 + - 1.698149 + - -0.283363 + - - 1.290727 + - 0.727825 + - 1.185633 + - - 2.163192 + - 0.177742 + - -0.239565 + - - -0.921381 + - -2.032502 + - 0.202172 + - - 0.921217 + - -2.032576 + - 0.202197 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.365212940645769 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.271389 + - 0.680661 + - 0.10291 + - - 4.0e-06 + - -0.060654 + - -0.345194 + - - 1.271449 + - 0.680557 + - 0.102934 + - - -5.9e-05 + - -1.483371 + - 0.108068 + - - -1.291045 + - 1.700437 + - -0.291896 + - - -2.171718 + - 0.167523 + - -0.246748 + - - -1.320563 + - 0.738471 + - 1.194612 + - - 1.5e-05 + - -0.055681 + - -1.451206 + - - 1.291197 + - 1.700331 + - -0.291871 + - - 1.320608 + - 0.738363 + - 1.194638 + - - 2.171742 + - 0.167345 + - -0.246707 + - - -0.928132 + - -2.035515 + - 0.202953 + - - 0.927968 + - -2.035587 + - 0.202988 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.530195064187538 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.270841 + - 0.680121 + - 0.102904 + - - 4.0e-06 + - -0.060709 + - -0.347015 + - - 1.270901 + - 0.680017 + - 0.102928 + - - -5.9e-05 + - -1.483082 + - 0.107152 + - - -1.292856 + - 1.700551 + - -0.293382 + - - -2.172716 + - 0.164832 + - -0.24346 + - - -1.318693 + - 0.740243 + - 1.195767 + - - 1.4e-05 + - -0.051985 + - -1.454169 + - - 1.293008 + - 1.700445 + - -0.293357 + - - 1.318738 + - 0.740134 + - 1.195792 + - - 2.172741 + - 0.164653 + - -0.24342 + - - -0.928338 + - -2.036135 + - 0.20285 + - - 0.928175 + - -2.036205 + - 0.20289 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.16946012875788 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.270841 + - 0.680121 + - 0.102904 + - - 4.0e-06 + - -0.060709 + - -0.347015 + - - 1.270901 + - 0.680017 + - 0.102928 + - - -5.9e-05 + - -1.483082 + - 0.107152 + - - -1.292856 + - 1.700551 + - -0.293382 + - - -2.172716 + - 0.164832 + - -0.24346 + - - -1.318693 + - 0.740243 + - 1.195767 + - - 1.4e-05 + - -0.051985 + - -1.454169 + - - 1.293008 + - 1.700445 + - -0.293357 + - - 1.318738 + - 0.740134 + - 1.195792 + - - 2.172741 + - 0.164653 + - -0.24342 + - - -0.928338 + - -2.036135 + - 0.20285 + - - 0.928175 + - -2.036205 + - 0.20289 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.676665367708257 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.271389 + - 0.680661 + - 0.10291 + - - 4.0e-06 + - -0.060654 + - -0.345194 + - - 1.271449 + - 0.680557 + - 0.102936 + - - -5.8e-05 + - -1.483371 + - 0.108066 + - - -1.291044 + - 1.700437 + - -0.291894 + - - -2.171717 + - 0.167524 + - -0.246752 + - - -1.320567 + - 0.738469 + - 1.194612 + - - 1.7e-05 + - -0.055677 + - -1.451206 + - - 1.291196 + - 1.700332 + - -0.291868 + - - 1.320608 + - 0.738362 + - 1.19464 + - - 2.171743 + - 0.167346 + - -0.246705 + - - -0.928131 + - -2.035512 + - 0.202966 + - - 0.927967 + - -2.035591 + - 0.20297 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.821919372040828 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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value: 17.74373661556668 + value: 18.265666733859078 class: ThermoData xyz_dict: coords: @@ -94,6 +1121,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.45281275018439 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.26312 + - 0.677258 + - 0.102253 + - - 4.0e-06 + - -0.059038 + - -0.346808 + - - 1.26318 + - 0.677154 + - 0.102276 + - - -5.9e-05 + - -1.476214 + - 0.103457 + - - -1.281797 + - 1.695484 + - -0.291218 + - - -2.162426 + - 0.164414 + - -0.244169 + - - -1.306532 + - 0.73438 + - 1.192514 + - - 1.3e-05 + - -0.055492 + - -1.449754 + - - 1.281947 + - 1.695379 + - -0.291192 + - - 1.306579 + - 0.734269 + - 1.192538 + - - 2.16245 + - 0.164237 + - -0.244132 + - - -0.928082 + - -2.024443 + - 0.204828 + - - 0.92792 + - -2.024508 + - 0.204887 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index 0cc618201c..6e5188c8b4 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -18,13 +18,1300 @@ adjacency_list: | 16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.84138132778068 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0770845684 + - 0.0379621396 + - 0.1046197882 + - - 0.7481302506 + - 0.6798309283 + - -0.2756855379 + - - -0.4792685972 + - 0.0033301615 + - 0.3370051187 + - - -1.7407302099 + - 0.7937145783 + - 0.0041389686 + - - -0.6242556416 + - -1.4447612701 + - -0.1219005405 + - - 2.1854206224 + - -0.0195610579 + - 1.1904711889 + - - 2.9169040993 + - 0.6163201651 + - -0.2821452728 + - - 2.167527393 + - -0.9738215127 + - -0.292140774 + - - 0.75508519 + - 1.729706139 + - 0.0327355619 + - - 0.6371600581 + - 0.6827072723 + - -1.3662938202 + - - -0.3507650847 + - 0.0054472757 + - 1.42659433 + - - -1.6650272392 + - 1.8269152096 + - 0.3485240023 + - - -2.6229518558 + - 0.3469818291 + - 0.465987362 + - - -1.9050838425 + - 0.8132146081 + - -1.076975472 + - - -0.7075968416 + - -1.4918494417 + - -1.2118497626 + - - -1.5228586869 + - -1.8987151324 + - 0.2997095647 + - - 0.2264239659 + - -2.0578045795 + - 0.1763163097 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.337529644400874 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0770845684 + - 0.0379621396 + - 0.1046197882 + - - 0.7481302506 + - 0.6798309283 + - -0.2756855379 + - - -0.4792685972 + - 0.0033301615 + - 0.3370051187 + - - -1.7407302099 + - 0.7937145783 + - 0.0041389686 + - - -0.6242556416 + - -1.4447612701 + - -0.1219005405 + - - 2.1854206224 + - -0.0195610579 + - 1.1904711889 + - - 2.9169040993 + - 0.6163201651 + - -0.2821452728 + - - 2.167527393 + - -0.9738215127 + - -0.292140774 + - - 0.75508519 + - 1.729706139 + - 0.0327355619 + - - 0.6371600581 + - 0.6827072723 + - -1.3662938202 + - - -0.3507650847 + - 0.0054472757 + - 1.42659433 + - - -1.6650272392 + - 1.8269152096 + - 0.3485240023 + - - -2.6229518558 + - 0.3469818291 + - 0.465987362 + - - -1.9050838425 + - 0.8132146081 + - -1.076975472 + - - -0.7075968416 + - -1.4918494417 + - -1.2118497626 + - - -1.5228586869 + - -1.8987151324 + - 0.2997095647 + - - 0.2264239659 + - -2.0578045795 + - 0.1763163097 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.50223688241574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0770845684 + - 0.0379621396 + - 0.1046197882 + - - 0.7481302506 + - 0.6798309283 + - -0.2756855379 + - - -0.4792685972 + - 0.0033301615 + - 0.3370051187 + - - -1.7407302099 + - 0.7937145783 + - 0.0041389686 + - - -0.6242556416 + - -1.4447612701 + - -0.1219005405 + - - 2.1854206224 + - -0.0195610579 + - 1.1904711889 + - - 2.9169040993 + - 0.6163201651 + - -0.2821452728 + - - 2.167527393 + - -0.9738215127 + - -0.292140774 + - - 0.75508519 + - 1.729706139 + - 0.0327355619 + - - 0.6371600581 + - 0.6827072723 + - -1.3662938202 + - - -0.3507650847 + - 0.0054472757 + - 1.42659433 + - - -1.6650272392 + - 1.8269152096 + - 0.3485240023 + - - -2.6229518558 + - 0.3469818291 + - 0.465987362 + - - -1.9050838425 + - 0.8132146081 + - -1.076975472 + - - -0.7075968416 + - -1.4918494417 + - -1.2118497626 + - - -1.5228586869 + - -1.8987151324 + - 0.2997095647 + - - 0.2264239659 + - -2.0578045795 + - 0.1763163097 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.15377112035202 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0770845684 + - 0.0379621396 + - 0.1046197882 + - - 0.7481302506 + - 0.6798309283 + - -0.2756855379 + - - -0.4792685972 + - 0.0033301615 + - 0.3370051187 + - - -1.7407302099 + - 0.7937145783 + - 0.0041389686 + - - -0.6242556416 + - -1.4447612701 + - -0.1219005405 + - - 2.1854206224 + - -0.0195610579 + - 1.1904711889 + - - 2.9169040993 + - 0.6163201651 + - -0.2821452728 + - - 2.167527393 + - -0.9738215127 + - -0.292140774 + - - 0.75508519 + - 1.729706139 + - 0.0327355619 + - - 0.6371600581 + - 0.6827072723 + - -1.3662938202 + - - -0.3507650847 + - 0.0054472757 + - 1.42659433 + - - -1.6650272392 + - 1.8269152096 + - 0.3485240023 + - - -2.6229518558 + - 0.3469818291 + - 0.465987362 + - - -1.9050838425 + - 0.8132146081 + - -1.076975472 + - - -0.7075968416 + - -1.4918494417 + - -1.2118497626 + - - -1.5228586869 + - -1.8987151324 + - 0.2997095647 + - - 0.2264239659 + - -2.0578045795 + - 0.1763163097 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.96609520783571 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.087293 + - 0.04099 + - 0.102467 + - - 0.753766 + - 0.679513 + - -0.272513 + - - -0.48468 + - 0.000972 + - 0.329649 + - - -1.74735 + - 0.798171 + - 0.000907 + - - -0.630489 + - -1.453704 + - -0.119991 + - - 2.203869 + - -0.020583 + - 1.196557 + - - 2.931152 + - 0.628143 + - -0.289497 + - - 2.18425 + - -0.978679 + - -0.299911 + - - 0.75964 + - 1.736035 + - 0.045916 + - - 0.647811 + - 0.697748 + - -1.372731 + - - -0.360657 + - 0.00342 + - 1.428908 + - - -1.669867 + - 1.838432 + - 0.353367 + - - -2.638486 + - 0.349819 + - 0.466686 + - - -1.918897 + - 0.826643 + - -1.088189 + - - -0.712883 + - -1.515741 + - -1.218361 + - - -1.535875 + - -1.910771 + - 0.308292 + - - 0.226602 + - -2.070791 + - 0.187555 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.728821835318243 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.080541 + - 0.039771 + - 0.103332 + - - 0.750205 + - 0.678794 + - -0.274883 + - - -0.481192 + - 0.001849 + - 0.332887 + - - -1.74227 + - 0.795132 + - 0.00295 + - - -0.627401 + - -1.448181 + - -0.121072 + - - 2.190029 + - -0.020544 + - 1.18912 + - - 2.917788 + - 0.623066 + - -0.283208 + - - 2.174049 + - -0.970998 + - -0.296841 + - - 0.757136 + - 1.727456 + - 0.037642 + - - 0.643594 + - 0.687013 + - -1.365769 + - - -0.35557 + - 0.003778 + - 1.422432 + - - -1.664654 + - 1.82752 + - 0.350435 + - - -2.62443 + - 0.348705 + - 0.466347 + - - -1.910006 + - 0.818521 + - -1.077753 + - - -0.706492 + - -1.502312 + - -1.211065 + - - -1.528029 + - -1.899229 + - 0.30035 + - - 0.221898 + - -2.060725 + - 0.184209 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.89618294574182 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.086785 + - 0.045475 + - 0.112999 + - - 0.752932 + - 0.675258 + - -0.280157 + - - -0.481511 + - -0.001754 + - 0.329043 + - - -1.74435 + - 0.797989 + - 0.007896 + - - -0.633669 + - -1.452456 + - -0.130746 + - - 2.199179 + - 0.013597 + - 1.199833 + - - 2.923912 + - 0.618566 + - -0.289763 + - - 2.180649 + - -0.975552 + - -0.259729 + - - 0.753793 + - 1.727442 + - 0.020962 + - 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- 2.10021 + - 0.053354 + - 0.120944 + - - 0.758166 + - 0.671321 + - -0.284906 + - - -0.483465 + - -0.006826 + - 0.32531 + - - -1.749216 + - 0.802691 + - 0.011389 + - - -0.64514 + - -1.461466 + - -0.138496 + - - 2.215543 + - 0.042028 + - 1.209664 + - - 2.934734 + - 0.625921 + - -0.293106 + - - 2.203199 + - -0.975124 + - -0.234274 + - - 0.753305 + - 1.727843 + - 0.007959 + - - 0.664624 + - 0.660301 + - -1.378876 + - - -0.352161 + - -0.013961 + - 1.416494 + - - -1.665781 + - 1.830842 + - 0.375909 + - - -2.633291 + - 0.353993 + - 0.473797 + - - -1.926354 + - 0.846108 + - -1.068975 + - - -0.757262 + - -1.510939 + - -1.227531 + - - -1.534554 + - -1.91699 + - 0.306592 + - - 0.212642 + - -2.079478 + - 0.137216 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.89724843871894 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - 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- 2.100197 + - 0.053347 + - 0.120878 + - - 0.758156 + - 0.671362 + - -0.284914 + - - -0.483456 + - -0.006804 + - 0.325323 + - - -1.749229 + - 0.802671 + - 0.011391 + - - -0.645104 + - -1.461468 + - -0.138434 + - - 2.215571 + - 0.042014 + - 1.209592 + - - 2.934728 + - 0.625871 + - -0.293214 + - - 2.203108 + - -0.975134 + - -0.23434 + - - 0.75332 + - 1.727872 + - 0.007991 + - - 0.664581 + - 0.660387 + - -1.378883 + - - -0.352138 + - -0.013914 + - 1.416506 + - - -1.665799 + - 1.830847 + - 0.375837 + - - -2.633282 + - 0.353993 + - 0.473855 + - - -1.926399 + - 0.846014 + - -1.06897 + - - -0.757336 + - -1.51097 + - -1.227457 + - - -1.534449 + - -1.917029 + - 0.306758 + - - 0.212732 + - -2.079442 + - 0.137195 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.426427560382955 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0764054784 + - 0.0385599064 + - 0.1024659425 + - - 0.7470675549 + - 0.6832430306 + - -0.2719106239 + - - -0.480130514 + - 0.0031788724 + - 0.3374731801 + - - -1.7428518784 + - 0.7907406542 + - 0.0023008208 + - - -0.6198937531 + - -1.4453539648 + - -0.1217698012 + - - 2.1832939577 + - -0.0325759544 + - 1.1876890802 + - - 2.9158341635 + - 0.6231304058 + - -0.2756841132 + - - 2.1691975502 + - -0.9679630916 + - -0.306952716 + - - 0.7544756536 + - 1.7310233539 + - 0.0435919214 + - - 0.6352301429 + - 0.6936688742 + - -1.3623764189 + - - -0.3543637746 + - 0.0052528151 + - 1.4273876934 + - - -1.6697963335 + - 1.8242965345 + - 0.3461985985 + - - -2.6247693383 + - 0.3426469633 + - 0.4633786989 + - - -1.9060498921 + - 0.809422634 + - -1.0789925425 + - - -0.6948001919 + - -1.493638637 + - -1.2123019227 + - - -1.5210347046 + - -1.9003130701 + - 0.2932666583 + - - 0.2292014401 + - -2.0571618198 + - 0.1834379523 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.30323585489375 + value: -35.97545772142953 class: ThermoData xyz_dict: coords: @@ -117,6 +1404,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.90241953980867 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.080541 + - 0.039771 + - 0.103332 + - - 0.750205 + - 0.678794 + - -0.274883 + - - -0.481192 + - 0.001849 + - 0.332887 + - - -1.74227 + - 0.795132 + - 0.00295 + - - -0.627401 + - -1.448181 + - -0.121072 + - - 2.190029 + - -0.020544 + - 1.18912 + - - 2.917788 + - 0.623066 + - -0.283208 + - - 2.174049 + - -0.970998 + - -0.296841 + - - 0.757136 + - 1.727456 + - 0.037642 + - - 0.643594 + - 0.687013 + - -1.365769 + - - -0.35557 + - 0.003778 + - 1.422432 + - - -1.664654 + - 1.82752 + - 0.350435 + - - -2.62443 + - 0.348705 + - 0.466347 + - - -1.910006 + - 0.818521 + - -1.077753 + - - -0.706492 + - -1.502312 + - -1.211065 + - - -1.528029 + - -1.899229 + - 0.30035 + - - 0.221898 + - -2.060725 + - 0.184209 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index 487bba22e6..9a00ffd98a 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -12,13 +12,781 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.240820028990434 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2863435652 + - -0.1987139148 + - 0.0017157833 + - - 6.21e-08 + - 0.5404789787 + - -0.0309462311 + - - -1.286343511 + - -0.1987138533 + - 0.0017158396 + - - 1.3143840552 + - -0.9834823649 + - -0.7624705432 + - - 2.1423417246 + - 0.4568104887 + - -0.1539109413 + - - 1.4356889751 + - -0.7108442837 + - 0.9633796871 + - - -1.197e-07 + - 1.6167248582 + - 0.0710913908 + - - -1.4356847907 + - -0.7108517383 + - 0.9633763408 + - - -2.1423420447 + - 0.4568121324 + - -0.1539017473 + - - -1.3143884974 + - -0.9834763562 + - -0.7624765378 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.631563230993837 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2863435652 + - -0.1987139148 + - 0.0017157833 + - - 6.21e-08 + - 0.5404789787 + - -0.0309462311 + - - -1.286343511 + - -0.1987138533 + - 0.0017158396 + - - 1.3143840552 + - -0.9834823649 + - -0.7624705432 + - - 2.1423417246 + - 0.4568104887 + - -0.1539109413 + - - 1.4356889751 + - -0.7108442837 + - 0.9633796871 + - - -1.197e-07 + - 1.6167248582 + - 0.0710913908 + - - -1.4356847907 + - -0.7108517383 + - 0.9633763408 + - - -2.1423420447 + - 0.4568121324 + - -0.1539017473 + - - -1.3143884974 + - -0.9834763562 + - -0.7624765378 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.58949143867009 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2863435652 + - -0.1987139148 + - 0.0017157833 + - - 6.21e-08 + - 0.5404789787 + - -0.0309462311 + - - -1.286343511 + - -0.1987138533 + - 0.0017158396 + - - 1.3143840552 + - -0.9834823649 + - -0.7624705432 + - - 2.1423417246 + - 0.4568104887 + - -0.1539109413 + - - 1.4356889751 + - -0.7108442837 + - 0.9633796871 + - - -1.197e-07 + - 1.6167248582 + - 0.0710913908 + - - -1.4356847907 + - -0.7108517383 + - 0.9633763408 + - - -2.1423420447 + - 0.4568121324 + - -0.1539017473 + - - -1.3143884974 + - -0.9834763562 + - -0.7624765378 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.688885149021647 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2863435652 + - -0.1987139148 + - 0.0017157833 + - - 6.21e-08 + - 0.5404789787 + - -0.0309462311 + - - -1.286343511 + - -0.1987138533 + - 0.0017158396 + - - 1.3143840552 + - -0.9834823649 + - -0.7624705432 + - - 2.1423417246 + - 0.4568104887 + - -0.1539109413 + - - 1.4356889751 + - -0.7108442837 + - 0.9633796871 + - - -1.197e-07 + - 1.6167248582 + - 0.0710913908 + - - -1.4356847907 + - -0.7108517383 + - 0.9633763408 + - - -2.1423420447 + - 0.4568121324 + - -0.1539017473 + - - -1.3143884974 + - -0.9834763562 + - -0.7624765378 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.269766798354073 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.296411 + - -0.198956 + - -0.01304 + - - 0.0 + - 0.533231 + - -0.016547 + - - -1.296411 + - -0.198956 + - -0.01304 + - - 1.299839 + - -1.02042 + - -0.750921 + - - 2.146274 + - 0.463122 + - -0.234931 + - - 1.502914 + - -0.669898 + - 0.970432 + - - 0.0 + - 1.603816 + - 0.211038 + - - -1.502911 + - -0.669904 + - 0.97043 + - - -2.146275 + - 0.463124 + - -0.234923 + - - -1.299842 + - -1.020415 + - -0.750926 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.397293244796646 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.289356 + - -0.199251 + - -0.006141 + - - 0.0 + - 0.535756 + - -0.02624 + - - -1.289356 + - -0.199252 + - -0.00614 + - - 1.303742 + - -0.999563 + - -0.754212 + - - 2.138793 + - 0.457928 + - -0.194683 + - - 1.464296 + - -0.68703 + - 0.964675 + - - 0.0 + - 1.604824 + - 0.144526 + - - -1.464294 + - -0.687031 + - 0.964677 + - - -2.138793 + - 0.457928 + - -0.19468 + - - -1.303743 + - -0.999564 + - -0.75421 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.67991687355972 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.291029 + - -0.198503 + - -0.006679 + - - 0.0 + - 0.535624 + - -0.026048 + - - -1.291029 + - -0.198503 + - -0.006677 + - - 1.307297 + - -1.000608 + - -0.753477 + - - 2.140603 + - 0.458934 + - -0.195741 + - - 1.46997 + - -0.687417 + - 0.964274 + - - 0.0 + - 1.604305 + - 0.146854 + - - -1.469972 + - -0.687411 + - 0.964279 + - - -2.140603 + - 0.458933 + - -0.195742 + - - -1.307297 + - -1.000612 + - -0.75347 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.234550452806715 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.302023 + - -0.205927 + - -0.011581 + - - -0.0 + - 0.553221 + - -0.050878 + - - -1.302023 + - -0.205927 + - -0.01158 + - - 1.30375 + - -1.004836 + - -0.74753 + - - 2.146659 + - 0.442529 + - -0.212906 + - - 1.461171 + - -0.664735 + - 0.964656 + - - 0.0 + - 1.59746 + - 0.203167 + - - -1.46117 + - -0.664735 + - 0.964658 + - - -2.146659 + - 0.44253 + - -0.212903 + - - -1.303751 + - -1.004836 + - -0.747529 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.858711015392824 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.297849 + - -0.199224 + - -0.010452 + - - -0.0 + - 0.533493 + - -0.018024 + - - -1.29785 + - -0.199224 + - -0.01045 + - - 1.306893 + - -1.011102 + - -0.748777 + - - 2.142473 + - 0.460919 + - -0.223062 + - - 1.499568 + - -0.674037 + - 0.965224 + - - 0.0 + - 1.598137 + - 0.189724 + - - -1.499567 + - -0.674036 + - 0.965226 + - - -2.142473 + - 0.460919 + - -0.22306 + - - -1.306894 + - -1.011102 + - -0.748776 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.466920047743393 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.299514 + - -0.198297 + - -0.016526 + - - -0.0 + - 0.531849 + - -0.006077 + - - -1.299514 + - -0.198297 + - -0.016524 + - - 1.291875 + - -1.025353 + - -0.73875 + - - 2.138284 + - 0.460187 + - -0.263531 + - - 1.531747 + - -0.65314 + - 0.963192 + - - 0.0 + - 1.5861 + - 0.254871 + - - -1.531746 + - -0.65314 + - 0.963194 + - - -2.138285 + - 0.460187 + - -0.263528 + - - -1.291876 + - -1.025353 + - -0.738748 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.870318281592102 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.299514 + - -0.198297 + - -0.016526 + - - -0.0 + - 0.531849 + - -0.006077 + - - -1.299514 + - -0.198297 + - -0.016524 + - - 1.291875 + - -1.025353 + - -0.73875 + - - 2.138284 + - 0.460187 + - -0.263531 + - - 1.531747 + - -0.65314 + - 0.963192 + - - 0.0 + - 1.5861 + - 0.254871 + - - -1.531746 + - -0.65314 + - 0.963194 + - - -2.138285 + - 0.460187 + - -0.263528 + - - -1.291876 + - -1.025353 + - -0.738748 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.971341294116474 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.001810214 + - -0.1986803524 + - 1.2866660155 + - - 0.0322935527 + - 0.5400522278 + - 0.0 + - - -0.001810214 + - -0.1986803524 + - -1.2866660155 + - - 0.7555568632 + - -0.9899894762 + - 1.3117986776 + - - 0.1630556183 + - 0.4558806759 + - 2.1417420536 + - - -0.9675346883 + - -0.7019139767 + - 1.4405558674 + - - -0.0741942589 + - 1.6158960879 + - 0.0 + - - -0.9675346883 + - -0.7019139767 + - -1.4405558674 + - - 0.1630556183 + - 0.4558806759 + - -2.1417420536 + - - 0.7555568632 + - -0.9899894762 + - -1.3117986776 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.627804534004024 + value: 20.905894813201844 class: ThermoData xyz_dict: coords: @@ -76,6 +844,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.708324864911287 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.289356 + - -0.199251 + - -0.006141 + - - 0.0 + - 0.535756 + - -0.02624 + - - -1.289356 + - -0.199252 + - -0.00614 + - - 1.303742 + - -0.999563 + - -0.754212 + - - 2.138793 + - 0.457928 + - -0.194683 + - - 1.464296 + - -0.68703 + - 0.964675 + - - 0.0 + - 1.604824 + - 0.144526 + - - -1.464294 + - -0.687031 + - 0.964677 + - - -2.138793 + - 0.457928 + - -0.19468 + - - -1.303743 + - -0.999564 + - -0.75421 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/meta-Xylene.yml b/input/reference_sets/main/meta-Xylene.yml index 20678b3465..163169d81c 100644 --- a/input/reference_sets/main/meta-Xylene.yml +++ b/input/reference_sets/main/meta-Xylene.yml @@ -19,13 +19,221 @@ adjacency_list: | 17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.2298762930083385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5145858399 + - -1.0275461587 + - 0.0052032154 + - - 1.2196130316 + - -0.2618866658 + - -0.0080878955 + - - 0.0030209921 + - -0.9405157151 + - 0.0001646156 + - - -1.2132943316 + - -0.2723164363 + - 0.0084380845 + - - -2.5129464503 + - -1.0302335552 + - -0.0055088207 + - - -1.2032463285 + - 1.1209512817 + - 0.0103603405 + - - -0.0055140305 + - 1.8126906087 + - -0.0001292684 + - - 1.2010297324 + - 1.1260425634 + - -0.0102845761 + - - 2.5085327377 + - -1.8272790284 + - -0.7377695731 + - - 2.682253624 + - -1.4898090167 + - 0.9811876171 + - - 3.3626552513 + - -0.3756983917 + - -0.2053651207 + - - 0.0068606055 + - -2.0270608002 + - 0.0008227569 + - - -3.2157991772 + - -0.6257517475 + - 0.7251251265 + - - -2.358908888 + - -2.0855172746 + - 0.2215723345 + - - -2.990037688 + - -0.9680057916 + - -0.9867926784 + - - -2.1425375731 + - 1.6638072172 + - 0.0185953458 + - - -0.0084414025 + - 2.896619296 + - -0.0001723727 + - - 2.1359317804 + - 1.6755800017 + - -0.0181376073 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.332121380825361 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5164561919 + - -1.0254165858 + - 0.0042855551 + - - 1.2190749199 + - -0.2624717501 + - -0.00671226 + - - 0.0029702767 + - -0.9431338059 + - 0.0010596256 + - 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H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.691444557749412 + value: 7.284658969991834 class: ThermoData xyz_dict: coords: @@ -123,6 +331,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.387686049804284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5145858399 + - -1.0275461587 + - 0.0052032154 + - - 1.2196130316 + - -0.2618866658 + - -0.0080878955 + - - 0.0030209921 + - -0.9405157151 + - 0.0001646156 + - - -1.2132943316 + - -0.2723164363 + - 0.0084380845 + - - -2.5129464503 + - -1.0302335552 + - -0.0055088207 + - - -1.2032463285 + - 1.1209512817 + - 0.0103603405 + - - -0.0055140305 + - 1.8126906087 + - -0.0001292684 + - - 1.2010297324 + - 1.1260425634 + - -0.0102845761 + - - 2.5085327377 + - -1.8272790284 + - -0.7377695731 + - - 2.682253624 + - -1.4898090167 + - 0.9811876171 + - - 3.3626552513 + - -0.3756983917 + - -0.2053651207 + - - 0.0068606055 + - -2.0270608002 + - 0.0008227569 + - - -3.2157991772 + - -0.6257517475 + - 0.7251251265 + - - -2.358908888 + - -2.0855172746 + - 0.2215723345 + - - -2.990037688 + - -0.9680057916 + - -0.9867926784 + - - -2.1425375731 + - 1.6638072172 + - 0.0185953458 + - - -0.0084414025 + - 2.896619296 + - -0.0001723727 + - - 2.1359317804 + - 1.6755800017 + - -0.0181376073 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index b189b63682..f9ccdbee19 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -15,13 +15,1021 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.661623259810074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.945879263 + - -0.1194075613 + - -1.5567e-06 + - - 0.5613148248 + - 0.5151289885 + - 4.0046e-06 + - - -0.5613116578 + - -0.5151205554 + - 3.9178e-06 + - - -1.9458818856 + - 0.1194023408 + - -1.1966e-06 + - - 2.0865605905 + - -0.7495568927 + - -0.880754388 + - - 2.7343041877 + - 0.6340957458 + - -0.0002173112 + - - 2.0867307159 + - -0.7492337954 + - 0.8809547833 + - - 0.4522877045 + - 1.1639056937 + - 0.8748705083 + - - 0.4522764902 + - 1.16389981 + - -0.8748652357 + - - -0.4522716264 + - -1.1638850566 + - -0.8748700367 + - - -0.4522786377 + - -1.1639037177 + - 0.8748647957 + - - -2.0866798925 + - 0.7493598566 + - 0.880869681 + - - -2.7342936884 + - -0.6341148891 + - -4.33964e-05 + - - -2.0866391106 + - 0.7494139698 + - -0.8808404138 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.417172549040917 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.948017 + - -0.119828 + - -1.0e-05 + - - 0.563255 + - 0.513436 + - -1.8e-05 + - - -0.563256 + - -0.513438 + - 1.8e-05 + - - -1.948017 + - 0.119826 + - 4.0e-06 + - - 2.090443 + - -0.749473 + - -0.881512 + - - 2.734277 + - 0.636838 + - -3.4e-05 + - - 2.090453 + - -0.749426 + - 0.881525 + - - 0.456276 + - 1.162671 + - 0.874988 + - - 0.456265 + - 1.162621 + - -0.875061 + - - -0.456274 + - -1.162676 + - -0.874987 + - - -0.456267 + - -1.162621 + - 0.875063 + - - -2.090445 + - 0.749477 + - 0.881502 + - - -2.734277 + - -0.63684 + - 3.2e-05 + - - -2.090453 + - 0.749418 + - -0.881535 + isotopes: + - 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- 1.948017 + - -0.119828 + - -1.0e-05 + - - 0.563255 + - 0.513436 + - -1.8e-05 + - - -0.563256 + - -0.513438 + - 1.8e-05 + - - -1.948017 + - 0.119826 + - 4.0e-06 + - - 2.090443 + - -0.749473 + - -0.881512 + - - 2.734277 + - 0.636838 + - -3.4e-05 + - - 2.090453 + - -0.749426 + - 0.881525 + - - 0.456276 + - 1.162671 + - 0.874988 + - - 0.456265 + - 1.162621 + - -0.875061 + - - -0.456274 + - -1.162676 + - -0.874987 + - - -0.456267 + - -1.162621 + - 0.875063 + - - -2.090445 + - 0.749477 + - 0.881502 + - - -2.734277 + - -0.63684 + - 3.2e-05 + - - -2.090453 + - 0.749418 + - -0.881535 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index 51c7116a6a..6f9c327ba7 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -15,13 +15,1040 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.8769863523201 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8753501211 + - -0.1337517772 + - 0.0126241147 + - - 0.503685417 + - 0.5246938108 + - -0.0429017894 + - - -0.6359520447 + - -0.4880379577 + - 0.0196763278 + - - -1.9852023964 + - 0.1274084702 + - -0.0051347681 + - - 1.9989750461 + - -0.7034378485 + - 0.9361150866 + - - 2.0112281706 + - -0.8250899767 + - -0.8217103721 + - - 2.6765213144 + - 0.6044465026 + - -0.0332928815 + - - 0.3969388347 + - 1.2303649686 + - 0.7862026317 + - - 0.4092971697 + - 1.1118300023 + - -0.9603531859 + - - -0.5358125765 + - -1.2058688351 + - -0.8041205449 + - - -0.5169583746 + - -1.095256574 + - 0.9315773486 + - - -2.8676203273 + - -0.4720803247 + - -0.1750848817 + - - -2.1198558393 + - 1.1732168093 + - 0.2350834893 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.887449610516384 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.875689532 + - -0.1336968887 + - 0.0112453489 + - - 0.5035810426 + - 0.5243955181 + - -0.0382300279 + - - -0.6362281441 + - -0.4883685719 + - 0.017585719 + - - -1.9852816871 + - 0.1276489808 + - -0.0049430581 + - - 2.0001513601 + - -0.7111297289 + - 0.9298039213 + - - 2.0119433776 + - -0.8178191567 + - -0.8289572394 + - - 2.6762078819 + - 0.6055467162 + - -0.0286040435 + - - 0.3974173946 + - 1.2238922751 + - 0.796152345 + - - 0.4083433679 + - 1.1182921187 + - -0.9512914018 + - - -0.5355306118 + - -1.2008698879 + - -0.8111786518 + - - -0.518720675 + - -1.1023585584 + - 0.9249615941 + - - -2.8694042931 + - -0.4747575527 + - -0.1542213465 + - - -2.1169722626 + - 1.1793295442 + - 0.2093869315 + isotopes: + - 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H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.40592180824651 + value: -39.8340762258966 class: ThermoData xyz_dict: coords: @@ -135,6 +1617,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.48219030929543 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.199501 + - -0.208411 + - -1.2e-05 + - - 1.877887 + - 0.548052 + - -2.0e-05 + - - 0.663926 + - -0.372961 + - -1.4e-05 + - - -0.663927 + - 0.37295 + - -1.7e-05 + - - -1.877889 + - -0.548063 + - -1.5e-05 + - - -3.199502 + - 0.208401 + - -1.3e-05 + - - 4.051291 + - 0.47366 + - -1.9e-05 + - - 3.28402 + - -0.848407 + - -0.881492 + - - 3.28402 + - -0.848389 + - 0.88148 + - - 1.830898 + - 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H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.796183443793296 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.497624 + - -0.257752 + - -5.0e-06 + - - 3.190227 + - 0.539618 + - -4.5e-05 + - - 1.93908 + - -0.346221 + - -1.1e-05 + - - 0.625304 + - 0.44328 + - -2.0e-05 + - - -0.625306 + - -0.443291 + - -2.7e-05 + - - -1.939081 + - 0.346209 + - -1.1e-05 + - - -3.190228 + - -0.53963 + - -4.4e-05 + - - -4.497626 + - 0.257739 + - -1.4e-05 + - - 5.369281 + - 0.402514 + - -5.3e-05 + - - 4.568522 + - -0.901042 + - -0.882743 + - - 4.568536 + - -0.900931 + - 0.882814 + - - 3.164846 + - 1.198898 + - -0.876222 + - - 3.164839 + - 1.198975 + - 0.876074 + - - 1.965114 + - -1.006451 + - 0.876759 + - - 1.965099 + - -1.006497 + - -0.876748 + - - 0.600398 + - 1.103348 + - 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H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.99999567081154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.46405 + - -0.256567 + - -1.3e-05 + - - 3.166061 + - 0.539756 + - -2.4e-05 + - - 1.924709 + - -0.34394 + - -1.8e-05 + - - 0.620137 + - 0.442161 + - -2.4e-05 + - - -0.620139 + - -0.442173 + - -2.4e-05 + - - -1.92471 + - 0.343928 + - -2.1e-05 + - - -3.166062 + - -0.539768 + - -2.9e-05 + - - -4.464051 + - 0.256555 + - -1.8e-05 + - - 5.336215 + - 0.399251 + - -1.8e-05 + - - 4.529029 + - -0.898844 + - -0.88149 + - - 4.529026 + - -0.898824 + - 0.881479 + - - 3.139023 + - 1.196873 + - -0.875064 + - - 3.139019 + - 1.196892 + - 0.875001 + - - 1.950714 + - -1.002573 + - 0.875499 + - - 1.950714 + - -1.002586 + - -0.875525 + - - 0.594721 + - 1.100572 + - -0.875542 + - - 0.594716 + - 1.100578 + - 0.875489 + - - -0.594721 + - 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.41304713656884 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5370428903 + - -0.325406859 + - -5.6777e-05 + - - 1.2728706781 + - 0.5243570071 + - 7.17869e-05 + - - -2.379e-07 + - -0.3123760747 + - 6.29674e-05 + - - -1.2728708994 + - 0.5243574524 + - -6.38232e-05 + - - -2.53704286 + - -0.3254068562 + - 1.0665e-06 + - - 3.4366908575 + - 0.291085732 + - -9.26699e-05 + - - 2.5737988958 + - -0.9698548715 + - -0.8809029232 + - - 2.5739334443 + - -0.9699524154 + - 0.8807123559 + - - 1.2702337511 + - 1.1819268473 + - -0.874822122 + - - 1.2703170907 + - 1.181794692 + - 0.8750644118 + - - -4.32143e-05 + - -0.9715288961 + - 0.8757172581 + - - 4.30457e-05 + - -0.9716179143 + - -0.8755244109 + - - -1.2703040566 + - 1.181970913 + - 0.874796905 + - - -1.2702457829 + - 1.181751387 + - -0.8750896738 + - - -2.5737330135 + - -0.9701570493 + - -0.8806268662 + - - -2.5739966794 + - -0.9696506562 + - 0.8809881478 + - - -3.4366917652 + - 0.2910842149 + - -0.0003117366 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.06815148776525 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5370428903 + - -0.325406859 + - -5.6777e-05 + - - 1.2728706781 + - 0.5243570071 + - 7.17869e-05 + - - -2.379e-07 + - -0.3123760747 + - 6.29674e-05 + - - -1.2728708994 + - 0.5243574524 + - -6.38232e-05 + - - -2.53704286 + - -0.3254068562 + - 1.0665e-06 + - - 3.4366908575 + - 0.291085732 + - -9.26699e-05 + - - 2.5737988958 + - -0.9698548715 + - -0.8809029232 + - - 2.5739334443 + - -0.9699524154 + - 0.8807123559 + - - 1.2702337511 + - 1.1819268473 + - -0.874822122 + - - 1.2703170907 + - 1.181794692 + - 0.8750644118 + - - -4.32143e-05 + - -0.9715288961 + - 0.8757172581 + - - 4.30457e-05 + - -0.9716179143 + - -0.8755244109 + - - -1.2703040566 + - 1.181970913 + - 0.874796905 + - - -1.2702457829 + - 1.181751387 + - -0.8750896738 + - - -2.5737330135 + - -0.9701570493 + - -0.8806268662 + - - -2.5739966794 + - -0.9696506562 + - 0.8809881478 + - - -3.4366917652 + - 0.2910842149 + - -0.0003117366 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.125640282572405 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5370428903 + - -0.325406859 + - -5.6777e-05 + - - 1.2728706781 + - 0.5243570071 + - 7.17869e-05 + - - -2.379e-07 + - -0.3123760747 + - 6.29674e-05 + - - -1.2728708994 + - 0.5243574524 + - -6.38232e-05 + - - -2.53704286 + - -0.3254068562 + - 1.0665e-06 + - - 3.4366908575 + - 0.291085732 + - -9.26699e-05 + - - 2.5737988958 + - -0.9698548715 + - -0.8809029232 + - - 2.5739334443 + - -0.9699524154 + - 0.8807123559 + - - 1.2702337511 + - 1.1819268473 + - -0.874822122 + - - 1.2703170907 + - 1.181794692 + - 0.8750644118 + - - -4.32143e-05 + - -0.9715288961 + - 0.8757172581 + - - 4.30457e-05 + - -0.9716179143 + - -0.8755244109 + - - -1.2703040566 + - 1.181970913 + - 0.874796905 + - - -1.2702457829 + - 1.181751387 + - -0.8750896738 + - - -2.5737330135 + - -0.9701570493 + - -0.8806268662 + - - -2.5739966794 + - -0.9696506562 + - 0.8809881478 + - - -3.4366917652 + - 0.2910842149 + - -0.0003117366 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.673711587450388 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.550268 + - -0.322623 + - 1.9e-05 + - - 1.278794 + - 0.518785 + - -3.2e-05 + - - 0.0 + - -0.315159 + - 1.1e-05 + - - -1.278794 + - 0.518785 + - -3.5e-05 + - - -2.550267 + - -0.322624 + - 5.0e-06 + - - 3.452685 + - 0.30682 + - -1.4e-05 + - - 2.596484 + - -0.973234 + - -0.887837 + - - 2.596479 + - -0.973133 + - 0.887949 + - - 1.275891 + - 1.184815 + - -0.88053 + - - 1.275885 + - 1.184913 + - 0.880392 + - - -1.0e-06 + - -0.982527 + - 0.881146 + - - 1.0e-06 + - -0.98262 + - -0.881054 + - - -1.27589 + - 1.184908 + - 0.880393 + - - -1.275886 + - 1.184819 + - -0.880529 + - - -2.596481 + - -0.973226 + - -0.887857 + - - -2.596482 + - -0.973141 + - 0.887928 + - - -3.452685 + - 0.30682 + - -2.6e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.456323370625583 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.540859 + - -0.324213 + - 2.0e-05 + - - 1.274416 + - 0.521427 + - -3.4e-05 + - - 0.0 + - -0.313707 + - 1.1e-05 + - - -1.274416 + - 0.521427 + - -3.3e-05 + - - -2.540859 + - -0.324213 + - 3.0e-06 + - - 3.43752 + - 0.29769 + - -1.8e-05 + - - 2.581154 + - -0.968536 + - -0.881423 + - - 2.581152 + - -0.968428 + - 0.881543 + - - 1.272717 + - 1.179052 + - -0.875132 + - - 1.272711 + - 1.179154 + - 0.874987 + - - 0.0 + - -0.973057 + - 0.875571 + - - 0.0 + - -0.973149 + - -0.87548 + - - -1.272717 + - 1.179144 + - 0.874996 + - - -1.272711 + - 1.179062 + - -0.875124 + - - -2.581152 + - 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1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.16905447733862 + value: -34.84069558469977 class: ThermoData xyz_dict: coords: @@ -117,6 +1305,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.04056938780102 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.540859 + - -0.324213 + - 2.0e-05 + - - 1.274416 + - 0.521427 + - -3.4e-05 + - - 0.0 + - -0.313707 + - 1.1e-05 + - - -1.274416 + - 0.521427 + - -3.3e-05 + - - -2.540859 + - -0.324213 + - 3.0e-06 + - - 3.43752 + - 0.29769 + - -1.8e-05 + - - 2.581154 + - -0.968536 + - -0.881423 + - - 2.581152 + - -0.968428 + - 0.881543 + - - 1.272717 + - 1.179052 + - -0.875132 + - - 1.272711 + - 1.179154 + - 0.874987 + - - 0.0 + - -0.973057 + - 0.875571 + - - 0.0 + - -0.973149 + - -0.87548 + - - -1.272717 + - 1.179144 + - 0.874996 + - - -1.272711 + - 1.179062 + - -0.875124 + - - -2.581152 + - -0.968519 + - -0.881453 + - - -2.581152 + - -0.968446 + - 0.881513 + - - -3.43752 + - 0.29769 + - -2.3e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index 715ad275d7..db7b3c6bb3 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -22,13 +22,1441 @@ adjacency_list: | 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {6,S} calculated_data: + ? 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- 2.155697 + - -1.198211 + - -0.134042 + - - 2.832944 + - -0.000645 + - -0.306994 + - - 2.155974 + - 1.197441 + - -0.136576 + - - 0.811982 + - 1.194637 + - 0.203245 + - - -4.31236 + - -0.000669 + - -1.151922 + - - -3.98765 + - -0.88085 + - 0.342533 + - - -3.987438 + - 0.882543 + - 0.340697 + - - -1.970316 + - 0.873612 + - -1.167455 + - - -1.970526 + - -0.875544 + - -1.165633 + - - -1.596345 + - 0.878771 + - 1.30203 + - - -1.596555 + - -0.875648 + - 1.303858 + - - 0.28929 + - -2.134924 + - 0.342452 + - - 2.676603 + - -2.139201 + - -0.260767 + - - 3.883259 + - -0.001044 + - -0.569455 + - - 2.677097 + - 2.13804 + - -0.265292 + - - 0.289783 + - 2.135591 + - 0.337935 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index 3ef158fde1..2e9bf4d16e 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -18,13 +18,1003 @@ adjacency_list: | 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.420281683462434 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.2469921238 + - 1.387823997 + - -0.591766134 + - - 2.73617e-05 + - -7.78839e-05 + - 8.46728e-05 + - - -0.7396663587 + - -0.8650663025 + - -1.0207885584 + - - 1.3389918129 + - -0.6521328801 + - 0.3459339738 + - - -0.8463410271 + - 0.1293787171 + - 1.2666648467 + - - -0.6958539999 + - 1.8770009585 + - -0.8465209212 + - - 0.7771754752 + - 2.026347611 + - 0.1185321484 + - - 0.849337898 + - 1.3228975786 + - -1.5007378958 + - - -0.9300067372 + - -1.8638964574 + - -0.6215498819 + - - -1.7010509884 + - -0.4192626247 + - -1.2858687382 + - - -0.1545165969 + - -0.974047645 + - -1.9366917778 + - - 1.1902424042 + - -1.6479771095 + - 0.7697064132 + - - 1.9645903586 + - -0.7547538825 + - -0.5436598184 + - - 1.8876732034 + - -0.0532681799 + - 1.0764046772 + - - -1.8092412114 + - 0.5956115731 + - 1.0459908224 + - - -1.0399850934 + - -0.8505357419 + - 1.708927204 + - - -0.338388188 + - 0.7423300336 + - 2.0146949624 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.84870346693136 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.2469921238 + - 1.387823997 + - -0.591766134 + - - 2.73617e-05 + - -7.78839e-05 + - 8.46728e-05 + - - -0.7396663587 + - -0.8650663025 + - -1.0207885584 + - - 1.3389918129 + - -0.6521328801 + - 0.3459339738 + - - -0.8463410271 + - 0.1293787171 + - 1.2666648467 + - - -0.6958539999 + - 1.8770009585 + - -0.8465209212 + - - 0.7771754752 + - 2.026347611 + - 0.1185321484 + - - 0.849337898 + - 1.3228975786 + - -1.5007378958 + - - -0.9300067372 + - -1.8638964574 + - -0.6215498819 + - - -1.7010509884 + - -0.4192626247 + - -1.2858687382 + - - -0.1545165969 + - -0.974047645 + - -1.9366917778 + - - 1.1902424042 + - -1.6479771095 + - 0.7697064132 + - - 1.9645903586 + - -0.7547538825 + - -0.5436598184 + - - 1.8876732034 + - -0.0532681799 + - 1.0764046772 + - - -1.8092412114 + - 0.5956115731 + - 1.0459908224 + - - -1.0399850934 + - -0.8505357419 + - 1.708927204 + - - -0.338388188 + - 0.7423300336 + - 2.0146949624 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.65031564391648 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.248303 + - 1.39299 + - -0.593773 + - - -2.9e-05 + - 4.0e-06 + - -6.0e-05 + - - -0.742482 + - -0.867861 + - -1.024809 + - - 1.343505 + - -0.65494 + - 0.347117 + - - -0.849363 + - 0.129867 + - 1.271286 + - - -0.700757 + - 1.888877 + - -0.85325 + - - 0.781331 + - 2.039973 + - 0.121228 + - - 0.857063 + - 1.331309 + - -1.51004 + - - -0.934937 + - -1.876555 + - -0.625524 + - - -1.713327 + - -0.421673 + - -1.293714 + - - -0.155404 + - -0.97891 + - -1.950524 + - - 1.196578 + - -1.658884 + - 0.776574 + - - 1.976339 + - -0.761518 + - -0.548478 + - - 1.900394 + - -0.052672 + - 1.082703 + - - -1.822438 + - 0.598096 + - 1.052575 + - - -1.044381 + - -0.856924 + - 1.720888 + - - -0.340414 + - 0.749193 + - 2.027155 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 112.64095349850295 + value: 117.63023463545767 class: ThermoData xyz_dict: coords: @@ -75,6 +907,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 130.65103100302773 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.700013 + - -1.049054 + - 0.0 + - - -1.454038 + - 0.132398 + - 0.0 + - - -0.618306 + - 1.226992 + - 0.0 + - - 0.618324 + - 1.226996 + - 0.0 + - - 1.45405 + - 0.132404 + - 0.0 + - - 0.699993 + - -1.049041 + - 0.0 + - - -1.222117 + - -1.99865 + - 0.0 + - - -2.534689 + - 0.134317 + - 0.0 + - - 2.534699 + - 0.134379 + - 0.0 + - - 1.222098 + - -1.998646 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index d5cce09826..a3febfde6b 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -15,13 +15,961 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.511634185648255 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9282350909 + - -0.1646306775 + - -0.0315783047 + - - 0.5616604805 + - 0.5068331443 + - 0.0362700298 + - - -0.574790355 + - -0.4490314527 + - 0.0109647041 + - - -1.9745322129 + - 0.0420158384 + - -0.02569173 + - - 2.0308171757 + - -0.7439755812 + - -0.95048316 + - - 2.0663935581 + - -0.8471641665 + - 0.8088273866 + - - 2.7348077534 + - 0.5682666109 + - -0.0035060782 + - - 0.4557560459 + - 1.2225942847 + - -0.7905093628 + - - 0.5038128202 + - 1.126489552 + - 0.9451515987 + - - -0.3764963465 + - -1.5048774147 + - 0.1458197629 + - - -2.6915390235 + - -0.7676188459 + - -0.1553700459 + - - -2.2425110191 + - 0.5733411431 + - 0.8986819102 + - - -2.1244789852 + - 0.761823303 + - -0.8384002067 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? 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C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.698514421208543 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.935977 + - -0.170564 + - -0.081868 + - - 0.572335 + - 0.513233 + - 0.074408 + - - -0.578563 + - -0.437373 + - 0.08176 + - - -1.984186 + - 0.034612 + - -0.069876 + - - 1.992263 + - -0.722447 + - -1.025593 + - - 2.110911 + - -0.884686 + - 0.730255 + - - 2.752059 + - 0.558242 + - -0.066221 + - - 0.432169 + - 1.254538 + - -0.726796 + - - 0.579033 + - 1.110845 + - 1.005924 + - - -0.405193 + - -1.447661 + - 0.4448 + - - -2.669015 + - -0.786225 + - -0.305396 + - - -2.366912 + - 0.511465 + - 0.850248 + - - -2.073742 + - 0.790088 + - -0.861468 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.419355724220427 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.935977 + - -0.170564 + - -0.081868 + - - 0.572335 + - 0.513233 + - 0.074408 + - - -0.578563 + - -0.437373 + - 0.08176 + - - -1.984186 + - 0.034612 + - -0.069876 + - - 1.992263 + - -0.722447 + - -1.025593 + - - 2.110911 + - -0.884686 + - 0.730255 + - - 2.752059 + - 0.558242 + - -0.066221 + - - 0.432169 + - 1.254538 + - -0.726796 + - - 0.579033 + - 1.110845 + - 1.005924 + - - -0.405193 + - -1.447661 + - 0.4448 + - - -2.669015 + - -0.786225 + - -0.305396 + - - -2.366912 + - 0.511465 + - 0.850248 + - - -2.073742 + - 0.790088 + - -0.861468 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.716544874213273 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9281527661 + - -0.164856685 + - -0.0336889916 + - - 0.5619267194 + - 0.5069877486 + - 0.0386698087 + - - -0.5747907914 + - -0.4487095424 + - 0.0122460089 + - - -1.9746447973 + - 0.0419963858 + - -0.0274379437 + - - 2.028548883 + - -0.7417926468 + - -0.9543525164 + - - 2.0676098514 + - -0.8498069627 + - 0.8045622447 + - - 2.735101917 + - 0.5676017696 + - -0.0050979795 + - - 0.4549180089 + - 1.2251034813 + - -0.7858086159 + - - 0.5062111833 + - 1.1237865199 + - 0.9497034531 + - - -0.3771180392 + - -1.5036901856 + - 0.154653443 + - - -2.6905247872 + - -0.7673556837 + - -0.1652865283 + - - -2.2473301077 + - 0.5670450264 + - 0.8992448823 + - - -2.1212802905 + - 0.7666012403 + - -0.8363516766 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.660085993842165 + value: 16.18182982424097 class: ThermoData xyz_dict: coords: @@ -94,6 +1042,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.82175893123717 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.929266 + - -0.165574 + - -0.048425 + - - 0.564507 + - 0.506263 + - 0.044424 + - - -0.576213 + - -0.446152 + - 0.029559 + - - -1.976005 + - 0.041423 + - -0.040852 + - - 2.019493 + - -0.736448 + - -0.974515 + - - 2.079686 + - -0.855872 + - 0.78442 + - - 2.73573 + - 0.568671 + - -0.024182 + - - 0.447926 + - 1.227135 + - -0.775635 + - - 0.524309 + - 1.11808 + - 0.960182 + - - -0.387251 + - -1.488653 + - 0.259368 + - - -2.683469 + - -0.769266 + - -0.217313 + - - -2.279962 + - 0.541619 + - 0.890833 + - - -2.100881 + - 0.782841 + - -0.837689 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index 3fbd5802fc..1ff65a7bbd 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -15,13 +15,487 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.818738874592201 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6964099293 + - 1.3030824096 + - -0.0155227676 + - - 0.0003292049 + - 1.34393e-05 + - 0.1590986915 + - - 1.4771993735 + - -0.0487355014 + - -0.0155610517 + - - -0.7808182759 + - -1.254336954 + - -0.0155169454 + - - -1.6923546524 + - 1.2918425177 + - 0.4323452953 + - - -0.1296282992 + - 2.126535244 + - 0.4238394599 + - - -0.833479261 + - 1.5484365969 + - -1.0813880933 + - - 1.7588072198 + - -0.0567460534 + - -1.0812841714 + - - 1.9658983665 + - 0.8204928544 + - 0.4295790801 + - - 1.906654706 + - -0.9498548987 + - 0.4270504829 + - - -1.7706360285 + - -1.1807853322 + - 0.4400841389 + - - -0.9415377815 + - -1.4852875799 + - -1.0813118414 + - - -0.2655265086 + - -2.1147737102 + - 0.4160980882 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.854471658463773 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6964099293 + - 1.3030824096 + - -0.0155227676 + - - 0.0003292049 + - 1.34393e-05 + - 0.1590986915 + - - 1.4771993735 + - -0.0487355014 + - -0.0155610517 + - - -0.7808182759 + - -1.254336954 + - -0.0155169454 + - - -1.6923546524 + - 1.2918425177 + - 0.4323452953 + - - -0.1296282992 + - 2.126535244 + - 0.4238394599 + - - -0.833479261 + - 1.5484365969 + - -1.0813880933 + - - 1.7588072198 + - -0.0567460534 + - -1.0812841714 + - - 1.9658983665 + - 0.8204928544 + - 0.4295790801 + - - 1.906654706 + - -0.9498548987 + - 0.4270504829 + - - -1.7706360285 + - -1.1807853322 + - 0.4400841389 + - - -0.9415377815 + - -1.4852875799 + - -1.0813118414 + - - -0.2655265086 + - -2.1147737102 + - 0.4160980882 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.276896818252947 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6964099293 + - 1.3030824096 + - -0.0155227676 + - - 0.0003292049 + - 1.34393e-05 + - 0.1590986915 + - - 1.4771993735 + - -0.0487355014 + - -0.0155610517 + - - -0.7808182759 + - -1.254336954 + - -0.0155169454 + - - -1.6923546524 + - 1.2918425177 + - 0.4323452953 + - - -0.1296282992 + - 2.126535244 + - 0.4238394599 + - - -0.833479261 + - 1.5484365969 + - -1.0813880933 + - - 1.7588072198 + - -0.0567460534 + - -1.0812841714 + - - 1.9658983665 + - 0.8204928544 + - 0.4295790801 + - - 1.906654706 + - -0.9498548987 + - 0.4270504829 + - - -1.7706360285 + - -1.1807853322 + - 0.4400841389 + - - -0.9415377815 + - -1.4852875799 + - -1.0813118414 + - - -0.2655265086 + - -2.1147737102 + - 0.4160980882 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.356002776552753 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6964099293 + - 1.3030824096 + - -0.0155227676 + - - 0.0003292049 + - 1.34393e-05 + - 0.1590986915 + - - 1.4771993735 + - -0.0487355014 + - -0.0155610517 + - - -0.7808182759 + - -1.254336954 + - -0.0155169454 + - - -1.6923546524 + - 1.2918425177 + - 0.4323452953 + - - -0.1296282992 + - 2.126535244 + - 0.4238394599 + - - -0.833479261 + - 1.5484365969 + - -1.0813880933 + - - 1.7588072198 + - -0.0567460534 + - -1.0812841714 + - - 1.9658983665 + - 0.8204928544 + - 0.4295790801 + - - 1.906654706 + - -0.9498548987 + - 0.4270504829 + - - -1.7706360285 + - -1.1807853322 + - 0.4400841389 + - - -0.9415377815 + - -1.4852875799 + - -1.0813118414 + - - -0.2655265086 + - -2.1147737102 + - 0.4160980882 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.277672631125347 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.700356 + - 1.31092 + - -0.015585 + - - 0.000225 + - -0.000144 + - 0.146266 + - - 1.485373 + - -0.049038 + - -0.020609 + - - -0.785229 + - -1.261961 + - -0.017397 + - - -1.697626 + - 1.296791 + - 0.435763 + - - -0.133439 + - 2.132447 + - 0.434049 + - - -0.842125 + - 1.574111 + - -1.079493 + - - 1.780559 + - -0.058405 + - -1.085526 + - - 1.973305 + - 0.821921 + - 0.428631 + - - 1.914908 + - -0.950538 + - 0.428023 + - - -1.779306 + - -1.182919 + - 0.434301 + - - -0.944256 + - -1.513555 + - -1.081672 + - - -0.273536 + - -2.119747 + - 0.43076 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.57658082052284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7027149429 + - 1.3002237045 + - -0.0153009675 + - - 0.0003330872 + - 1.7784e-05 + - 0.1563569875 + - - 1.477883796 + - -0.0418501868 + - -0.0153392924 + - - -0.7751950856 + - -1.2583641796 + - -0.0152933864 + - - -1.6980132021 + - 1.2834286767 + - 0.4339723827 + - - -0.1392221323 + - 2.1254062884 + - 0.4251890059 + - - -0.8425471177 + - 1.5475682384 + - -1.080208758 + - - 1.7625663112 + - -0.0487920738 + - -1.0801145552 + - - 1.9614304277 + - 0.8297473651 + - 0.4309383203 + - - 1.9104983829 + - -0.9408451748 + - 0.428661718 + - - -1.7647239147 + - -1.1885415367 + - 0.4416635742 + - - -0.9365315118 + - -1.4926246896 + - -1.0801344423 + - - -0.2552983719 + - -2.1155098267 + - 0.417492707 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.852141797197866 + value: 12.373838160442093 class: ThermoData xyz_dict: coords: @@ -94,6 +568,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.711960292493593 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.697055 + - 1.304746 + - -0.014484 + - - 0.000206 + - -0.000144 + - 0.152811 + - - 1.47829 + - -0.048799 + - -0.019875 + - - -0.78147 + - -1.256026 + - -0.016417 + - - -1.693565 + - 1.290556 + - 0.433466 + - - -0.130832 + - 2.125381 + - 0.432567 + - - -0.833149 + - 1.558447 + - -1.07819 + - - 1.762088 + - -0.058062 + - -1.084642 + - - 1.965876 + - 0.821453 + - 0.426002 + - - 1.907534 + - -0.949344 + - 0.425845 + - - -1.774872 + - -1.176912 + - 0.431668 + - - -0.934012 + - -1.498516 + - -1.080508 + - - -0.270539 + - -2.112897 + - 0.429266 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index c28b358160..9f7bac6d02 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -13,13 +13,531 @@ adjacency_list: | 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.559809645218578 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9518210188 + - -0.0782432585 + - 3.0324e-05 + - - 0.5316941586 + - 0.3956457286 + - -6.66705e-05 + - - -0.5316896242 + - -0.3956274527 + - -5.97892e-05 + - - -1.9518243738 + - 0.0782341778 + - 3.22215e-05 + - - 2.0030571038 + - -1.1674792225 + - -0.0011566085 + - - 2.4894947722 + - 0.2873970374 + - 0.8777395885 + - - 2.4903173844 + - 0.2893737366 + - -0.8763365972 + - - 0.3778088165 + - 1.4729179276 + - -4.06378e-05 + - - -0.3777942127 + - -1.4728984395 + - -4.34668e-05 + - - -2.4901870164 + - -0.2890817704 + - -0.8765450334 + - - -2.4896049588 + - -0.2877529067 + - 0.8775297991 + - - -2.0030989648 + - 1.1674684664 + - -0.0007635589 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.2609592105796411 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9518210188 + - -0.0782432585 + - 3.0324e-05 + - - 0.5316941586 + - 0.3956457286 + - -6.66705e-05 + - - -0.5316896242 + - -0.3956274527 + - -5.97892e-05 + - - -1.9518243738 + - 0.0782341778 + - 3.22215e-05 + - - 2.0030571038 + - -1.1674792225 + - -0.0011566085 + - - 2.4894947722 + - 0.2873970374 + - 0.8777395885 + - - 2.4903173844 + - 0.2893737366 + - -0.8763365972 + - - 0.3778088165 + - 1.4729179276 + - -4.06378e-05 + - - -0.3777942127 + - -1.4728984395 + - -4.34668e-05 + - - -2.4901870164 + - -0.2890817704 + - -0.8765450334 + - - -2.4896049588 + - -0.2877529067 + - 0.8775297991 + - - -2.0030989648 + - 1.1674684664 + - -0.0007635589 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.3909123042991698 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9518210188 + - -0.0782432585 + - 3.0324e-05 + - - 0.5316941586 + - 0.3956457286 + - -6.66705e-05 + - - -0.5316896242 + - -0.3956274527 + - -5.97892e-05 + - - -1.9518243738 + - 0.0782341778 + - 3.22215e-05 + - - 2.0030571038 + - -1.1674792225 + - -0.0011566085 + - - 2.4894947722 + - 0.2873970374 + - 0.8777395885 + - - 2.4903173844 + - 0.2893737366 + - -0.8763365972 + - - 0.3778088165 + - 1.4729179276 + - -4.06378e-05 + - - -0.3777942127 + - -1.4728984395 + - -4.34668e-05 + - - -2.4901870164 + - -0.2890817704 + - -0.8765450334 + - - -2.4896049588 + - -0.2877529067 + - 0.8775297991 + - - -2.0030989648 + - 1.1674684664 + - -0.0007635589 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.1916649670909745 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9518210188 + - -0.0782432585 + - 3.0324e-05 + - - 0.5316941586 + - 0.3956457286 + - -6.66705e-05 + - - -0.5316896242 + - -0.3956274527 + - -5.97892e-05 + - - -1.9518243738 + - 0.0782341778 + - 3.22215e-05 + - - 2.0030571038 + - -1.1674792225 + - -0.0011566085 + - - 2.4894947722 + - 0.2873970374 + - 0.8777395885 + - - 2.4903173844 + - 0.2893737366 + - -0.8763365972 + - - 0.3778088165 + - 1.4729179276 + - -4.06378e-05 + - - -0.3777942127 + - -1.4728984395 + - -4.34668e-05 + - - -2.4901870164 + - -0.2890817704 + - -0.8765450334 + - - -2.4896049588 + - -0.2877529067 + - 0.8775297991 + - - -2.0030989648 + - 1.1674684664 + - -0.0007635589 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.045372617158246 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.960087 + - -0.079009 + - 4.1e-05 + - - 0.538494 + - 0.394459 + - 7.5e-05 + - - -0.538495 + - -0.394466 + - -2.3e-05 + - - -1.960088 + - 0.079002 + - 1.2e-05 + - - 2.021059 + - -1.177391 + - -8.4e-05 + - - 2.503271 + - 0.293069 + - 0.884169 + - - 2.503296 + - 0.293272 + - -0.883986 + - - 0.389122 + - 1.482585 + - 0.00019 + - - -0.389123 + - -1.482592 + - -0.000137 + - - -2.503277 + - -0.29309 + - -0.884107 + - - -2.503292 + - -0.293265 + - 0.884048 + - - -2.02106 + - 1.177384 + - 0.000121 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.0469223675587673 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.960936 + - -0.078679 + - 4.1e-05 + - - 0.536359 + - 0.394263 + - 7.1e-05 + - - -0.53636 + - -0.394271 + - -2.4e-05 + - - -1.960937 + - 0.078671 + - 1.3e-05 + - - 2.020872 + - -1.169836 + - -0.000107 + - - 2.502013 + - 0.290437 + - 0.878752 + - - 2.502058 + - 0.290679 + - -0.87854 + - - 0.389777 + - 1.474352 + - 0.000181 + - - -0.389778 + - -1.47436 + - -0.000138 + - - -2.502037 + - -0.290495 + - -0.878662 + - - -2.502036 + - -0.290635 + - 0.878631 + - - -2.020872 + - 1.169828 + - 0.000101 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.4170847304861928 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9517928259 + - -0.078268634 + - 2.96232e-05 + - - 0.5316605348 + - 0.3955440696 + - -6.56014e-05 + - - -0.5316559832 + - -0.3955256616 + - -5.8615e-05 + - - -1.9517961969 + - 0.078259482 + - 3.15704e-05 + - - 2.0030179054 + - -1.1675032962 + - -0.0011634338 + - - 2.4892774194 + - 0.2874796266 + - 0.8778388572 + - - 2.4901001897 + - 0.289466091 + - -0.8764330211 + - - 0.3780826616 + - 1.4728555023 + - -3.90861e-05 + - - -0.3780679366 + - -1.4728358388 + - -4.19736e-05 + - - -2.4899668306 + - -0.2891658159 + - -0.8766468159 + - - -2.4893904309 + - -0.2878442655 + - 0.877623686 + - - -2.0030600609 + - 1.1674924606 + - -0.0007600763 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.4256181420173615 + value: -1.4589080840568016 class: ThermoData xyz_dict: coords: @@ -87,6 +605,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.4835997531448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.952032 + - -0.079038 + - 4.1e-05 + - - 0.533232 + - 0.393305 + - 7.4e-05 + - - -0.533232 + - -0.393313 + - -2.1e-05 + - - -1.952033 + - 0.07903 + - 1.3e-05 + - - 2.008671 + - -1.168531 + - -7.7e-05 + - - 2.488714 + - 0.290237 + - 0.877975 + - - 2.488736 + - 0.290428 + - -0.8778 + - - 0.385143 + - 1.471478 + - 0.000187 + - - -0.385144 + - -1.471486 + - -0.000134 + - - -2.488716 + - -0.290246 + - -0.877921 + - - -2.488737 + - -0.290435 + - 0.877855 + - - -2.008672 + - 1.168523 + - 0.000129 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05