From d556ee4967362bffa640266335cf98511c4391ed Mon Sep 17 00:00:00 2001 From: Kevin Spiekermann Date: Wed, 30 Jun 2021 18:03:15 -0400 Subject: [PATCH 1/6] CCSD(T)-F12 DZ: Update AEC --- input/quantum_corrections/data.py | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index a8b00ab216..3f45668f90 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -170,9 +170,14 @@ # 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 - }, + 'H': -0.50000836574607, + 'C': -37.784271457731904, + 'N': -54.523156256858144, + 'O': -74.99320041804718, + 'F': -99.6511861642652, + 'S': -397.6625539051389, + 'Cl': -459.68886861844055 + }, "LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')": { 'H': -0.499946213243, 'N': -54.53000909621, 'O': -75.004127673424, From a2a08fb200a1140d3a36170b8574e31cc851b1dc Mon Sep 17 00:00:00 2001 From: Kevin Spiekermann Date: Sun, 4 Jul 2021 10:08:26 -0400 Subject: [PATCH 2/6] =?UTF-8?q?CCSD(T)-F12=20DZ:=20Add=20BACs=20for=20comp?= =?UTF-8?q?osite=20LoT=20with=20=CF=89B97X-D3/def2-TZVP?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- input/quantum_corrections/data.py | 73 +++++++++++++++++++++++++++++++ 1 file changed, 73 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 3f45668f90..fa9f730d36 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -367,6 +367,48 @@ # Petersson-type bond additivity correction parameters pbac = { + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro'))": { + 'C#C': -0.8256193462108072, + 'C#N': -0.31471770905274377, + 'C#O': 1.1720730632859997, + 'C-C': -0.04607497525800651, + 'C-Cl': 0.7420009494761749, + 'C-F': 0.44881519534763925, + 'C-H': -0.08627216047799781, + 'C-N': 0.06107461631205359, + 'C-O': 0.06039128813351924, + 'C-S': 0.3872922111682926, + 'C=C': -0.36362250188425316, + 'C=N': -0.7235831377469741, + 'C=O': -0.04713424146278478, + 'C=S': -0.4765543991611835, + 'Cl-Cl': -0.02259378118112597, + 'Cl-F': 0.6339852644486914, + 'Cl-H': 0.3175884647888445, + 'Cl-N': 0.5696202996745275, + 'Cl-O': 0.497044330188489, + 'Cl-S': 0.6375514855194503, + 'F-F': -0.7239522658833698, + 'F-H': 0.05805582733381698, + 'F-O': -0.6024866285929253, + 'F-S': 0.9248172077132987, + 'H-H': -0.09503561001880052, + 'H-N': -0.4961060281626276, + 'H-O': -0.14978895786494278, + 'H-S': 0.829641430928596, + 'N#N': 0.6049567681288514, + 'N-N': 0.9869515491622932, + 'N-O': -0.07127395806231757, + 'N=N': 0.13242149734451855, + 'N=O': -0.8418755827738148, + 'O-O': -0.7560484183200771, + 'O-S': -0.21263665021244277, + 'O=O': -2.7428160179534586, + 'O=S': 0.8907664041090392, + 'S-S': 0.1340301496690316, + 'S=S': -0.9932608633989859 + }, + "LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem')": { 'Br-Br': 3.315234689218899, 'Br-C': -0.6501770243317702, @@ -539,6 +581,37 @@ # Melius-type bond additivity correction parameters mbac = { + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro'))": { + 'atom_corr': { + 'C': -0.8716131728274684, + 'Cl': -0.4954243144865678, + 'F': 0.17078004042637365, + 'H': -0.6210624216340295, + 'N': -0.5255083858520018, + 'O': 0.21556351519130929, + 'S': 0.3264663336580509 + }, + 'bond_corr_length': { + 'C': 45.51002923428158, + 'Cl': 39.37697879681639, + 'F': 7.699774342443738e-37, + 'H': 23.556905315212855, + 'N': 39.39181619115637, + 'O': 9.74390765578037, + 'S': 8.183713902636408e-33 + }, + 'bond_corr_neighbor': { + 'C': -0.002889058375866059, + 'Cl': -0.10543058889990209, + 'F': -0.12928382915386433, + 'H': -0.10697009039750834, + 'N': -0.047712632443669196, + 'O': -0.07786330461368522, + 'S': -0.11745625110156013 + }, + 'mol_corr': -0.04522805049841732 + }, + "LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem')": { 'atom_corr': { 'Br': -4.265361902383324, From 55b75efa553c3a0a94ce0af3a31d77a244e3e740 Mon Sep 17 00:00:00 2001 From: Kevin Spiekermann Date: Sun, 4 Jul 2021 10:10:41 -0400 Subject: [PATCH 3/6] CCSD(T)-F12 DZ: Update ref database with H298 values from composite LoT --- input/reference_sets/main/(E)-Diazene.yml | 36 ++++- .../main/(Methylamino)methyl.yml | 61 ++++++- .../main/(Methylthio)cyclopentane.yml | 111 ++++++++++++- .../main/(Methylthio)ethane.yml | 78 ++++++++- .../reference_sets/main/(R)-(-)-2-Butanol.yml | 91 ++++++++++- input/reference_sets/main/(Z)-2-Pentene.yml | 93 ++++++++++- .../main/1-(Methylthio)butane.yml | 106 ++++++++++++- input/reference_sets/main/1-Butanethiol.yml | 91 ++++++++++- input/reference_sets/main/1-Butene.yml | 76 ++++++++- input/reference_sets/main/1-Butyne.yml | 70 +++++++- input/reference_sets/main/1-Hydroxyethyl.yml | 56 ++++++- .../main/1-Methyl-1H-Pyrrole.yml | 81 +++++++++- .../main/1-Methylcyclopentene.yml | 96 ++++++++++- input/reference_sets/main/1-Methylethenyl.yml | 56 ++++++- input/reference_sets/main/1-Pentanethiol.yml | 106 ++++++++++++- input/reference_sets/main/1-Pentanol.yml | 106 ++++++++++++- input/reference_sets/main/1-Propanethiol.yml | 76 ++++++++- input/reference_sets/main/1-Propanol.yml | 76 ++++++++- input/reference_sets/main/1-Propenyl.yml | 56 ++++++- .../reference_sets/main/1-Propynyl anion.yml | 46 +++++- input/reference_sets/main/1-Propynyl.yml | 2 +- .../reference_sets/main/11-Dichloroethane.yml | 56 ++++++- .../reference_sets/main/11-Dichloroethene.yml | 46 +++++- .../reference_sets/main/11-Difluoroethane.yml | 56 ++++++- .../reference_sets/main/11-Difluoroethene.yml | 46 +++++- .../main/11-Dimethoxyethane.yml | 96 ++++++++++- .../main/111-Trichloroethane.yml | 56 ++++++- input/reference_sets/main/12-Butadiene.yml | 66 +++++++- .../reference_sets/main/12-Butanediamine.yml | 106 ++++++++++++- .../reference_sets/main/12-Diaminopropane.yml | 91 ++++++++++- .../reference_sets/main/12-Dichloroethane.yml | 56 ++++++- .../main/12-Difluoroacetylene.yml | 36 ++++- .../reference_sets/main/12-Difluoroethane.yml | 56 ++++++- .../main/12-Dimethoxyethane.yml | 96 ++++++++++- .../reference_sets/main/12-Ethanedithiol.yml | 66 +++++++- .../main/12-Propadienyl anion.yml | 46 +++++- .../main/13-Benzodithiole-2-thione.yml | 86 +++++++++- input/reference_sets/main/13-Butadiene.yml | 68 +++++++- input/reference_sets/main/13-Butadiyne.yml | 46 +++++- .../main/13-Dithiane-2-thione.yml | 66 +++++++- .../reference_sets/main/13-Propanedithiol.yml | 81 +++++++++- input/reference_sets/main/135-Triazine.yml | 63 +++++++- input/reference_sets/main/135-Trioxane.yml | 76 ++++++++- .../reference_sets/main/14-Butanedithiol.yml | 96 ++++++++++- .../main/14-Difluorobenzene.yml | 76 ++++++++- input/reference_sets/main/14-Dioxane.yml | 88 +++++++++- input/reference_sets/main/15-Hexadiene.yml | 96 ++++++++++- input/reference_sets/main/1H-124-Triazole.yml | 56 ++++++- input/reference_sets/main/1H-Imidazole.yml | 61 ++++++- input/reference_sets/main/1H-Pyrazole.yml | 61 ++++++- .../main/2-(Methylthio)propane.yml | 91 ++++++++++- input/reference_sets/main/2-Bromoethanol.yml | 2 +- input/reference_sets/main/2-Butanethiol.yml | 91 ++++++++++- input/reference_sets/main/2-Butyne.yml | 66 +++++++- .../reference_sets/main/2-Butynedinitrile.yml | 44 +++++ input/reference_sets/main/2-Chlorobutane.yml | 86 +++++++++- input/reference_sets/main/2-Chloroethanol.yml | 63 +++++++- input/reference_sets/main/2-Hydroxyethyl.yml | 58 ++++++- .../reference_sets/main/2-Methoxypropane.yml | 93 ++++++++++- .../main/2-Methyl-1-butanethiol.yml | 106 ++++++++++++- .../main/2-Methyl-1-propanamine.yml | 98 +++++++++++- .../main/2-Methyl-1-propanethiol.yml | 91 ++++++++++- .../main/2-Methyl-1-propanol.yml | 91 ++++++++++- .../main/2-Methyl-12-propanediamine.yml | 106 ++++++++++++- .../main/2-Methyl-2-(methylthio)propane.yml | 106 ++++++++++++- .../main/2-Methyl-2-butanethiol.yml | 108 ++++++++++++- .../main/2-Methyl-2-propanamine.yml | 98 +++++++++++- .../main/2-Methyl-2-propanethiol.yml | 91 ++++++++++- .../main/2-Methyl-2H-tetrazole.yml | 68 +++++++- .../main/2-Methylpropanamide.yml | 91 ++++++++++- .../reference_sets/main/2-Methylthiophene.yml | 76 ++++++++- input/reference_sets/main/2-Propanethiol.yml | 76 ++++++++- input/reference_sets/main/2-Propanol.yml | 78 ++++++++- input/reference_sets/main/2-Propynyl.yml | 2 +- input/reference_sets/main/2-Propynylidyne.yml | 36 ++++- .../main/22-Dimethyl-1-propanethiol.yml | 106 ++++++++++++- input/reference_sets/main/23-Butanedione.yml | 76 ++++++++- .../main/23-Dihydrothiophene.yml | 71 ++++++++- .../reference_sets/main/23-Dimethylbutane.yml | 116 +++++++++++++- .../main/25-Dihydrothiophene.yml | 71 ++++++++- .../main/3-Ethylsulphinyl-1-propene.yml | 105 +++++++++++- .../main/3-Methyl-1-butanethiol.yml | 106 ++++++++++++- .../main/3-Methyl-2-butanethiol.yml | 106 ++++++++++++- .../main/3-Methyl-2-butanone.yml | 96 ++++++++++- .../main/3-Methylenepentane.yml | 106 ++++++++++++- .../reference_sets/main/3-Methylisoxazole.yml | 73 ++++++++- .../reference_sets/main/3-Methylthiophene.yml | 78 ++++++++- .../main/34-Dihydro-2H-pyran.yml | 86 +++++++++- .../main/4-Methylene-2-oxetanone.yml | 68 +++++++- .../reference_sets/main/4-Methylthiazole.yml | 71 ++++++++- .../main/4-Thiazolecarbonitrile.yml | 61 ++++++- .../main/45-Dihydro-2-methyl-oxazole.yml | 81 +++++++++- .../reference_sets/main/5-Methylisoxazole.yml | 71 ++++++++- input/reference_sets/main/Acetaldehyde.yml | 53 ++++++- input/reference_sets/main/Acetaldoxime.yml | 61 ++++++- input/reference_sets/main/Acetic acid.yml | 56 ++++++- input/reference_sets/main/Acetone.yml | 66 +++++++- input/reference_sets/main/Acetonyl.yml | 2 +- input/reference_sets/main/Acetyl chloride.yml | 51 +++++- input/reference_sets/main/Acetyl.yml | 46 +++++- input/reference_sets/main/Acetylene.yml | 36 ++++- input/reference_sets/main/Adamantane.yml | 148 ++++++++++++++++- input/reference_sets/main/Allene.yml | 51 +++++- input/reference_sets/main/Allyl.yml | 58 ++++++- input/reference_sets/main/Amidogen.yml | 31 +++- input/reference_sets/main/Aminomethyl.yml | 46 +++++- input/reference_sets/main/Aminomethylium.yml | 46 +++++- input/reference_sets/main/Ammonia.yml | 38 ++++- input/reference_sets/main/Ammonium.yml | 41 ++++- input/reference_sets/main/Aniline.yml | 86 +++++++++- input/reference_sets/main/Anisole.yml | 96 ++++++++++- input/reference_sets/main/Azanide.yml | 31 +++- input/reference_sets/main/Benzaldehyde.yml | 86 +++++++++- input/reference_sets/main/Benzene.yml | 76 ++++++++- input/reference_sets/main/Benzenethiol.yml | 81 +++++++++- input/reference_sets/main/Benzyl.yml | 86 +++++++++- input/reference_sets/main/Benzylide.yml | 88 +++++++++- .../main/Bicyclo1.1.0butane.yml | 66 +++++++- .../main/Bromine monochloride.yml | 4 +- .../main/Bromodifluoromethane.yml | 2 +- .../main/Bromotrichloromethane.yml | 2 +- .../main/Bromotrifluoromethane.yml | 2 +- input/reference_sets/main/Butanamide.yml | 91 ++++++++++- input/reference_sets/main/Carbon dioxide.yml | 33 +++- .../reference_sets/main/Carbon disulfide.yml | 31 +++- input/reference_sets/main/Carbon monoxide.yml | 26 ++- input/reference_sets/main/Carbonic acid.yml | 46 +++++- .../main/Carbonoxidesulfide.yml | 31 +++- .../reference_sets/main/Chlorine fluoride.yml | 26 ++- .../reference_sets/main/Chlorine monoxide.yml | 26 ++- .../main/Chloro hypochlorite.yml | 31 +++- input/reference_sets/main/Chloroacetylene.yml | 36 ++++- input/reference_sets/main/Chlorobenzene.yml | 2 +- .../reference_sets/main/Chlorodioxidanyl.yml | 2 +- input/reference_sets/main/Chloroethane.yml | 56 ++++++- input/reference_sets/main/Chloroform.yml | 41 ++++- input/reference_sets/main/Chloroformyl.yml | 31 +++- input/reference_sets/main/Chloromethane.yml | 41 ++++- input/reference_sets/main/Chloromethyl.yml | 38 ++++- input/reference_sets/main/Chloromethylene.yml | 33 +++- .../main/Chlorooxy hypochlorite.yml | 36 ++++- .../main/Chlorotrifluoromethane.yml | 43 ++++- input/reference_sets/main/Cyanato.yml | 31 +++- input/reference_sets/main/Cyanic acid.yml | 38 ++++- input/reference_sets/main/Cyanic fluoride.yml | 31 +++- input/reference_sets/main/Cyanide.yml | 26 ++- .../reference_sets/main/Cyanogen chloride.yml | 31 +++- input/reference_sets/main/Cyanogen.yml | 36 ++++- input/reference_sets/main/Cyclobutane.yml | 76 ++++++++- input/reference_sets/main/Cyclobutene.yml | 66 +++++++- input/reference_sets/main/Cyclobutylamine.yml | 88 +++++++++- input/reference_sets/main/Cyclohexane.yml | 106 ++++++++++++- input/reference_sets/main/Cyclohexanone.yml | 101 +++++++++++- input/reference_sets/main/Cyclopentadiene.yml | 73 ++++++++- .../reference_sets/main/Cyclopentanamine.yml | 101 +++++++++++- input/reference_sets/main/Cyclopentane.yml | 2 +- .../reference_sets/main/Cyclopentanethiol.yml | 96 ++++++++++- input/reference_sets/main/Cyclopentene.yml | 81 +++++++++- .../reference_sets/main/Cycloprop-1-enyl.yml | 46 +++++- .../reference_sets/main/Cycloprop-2-enyl.yml | 48 +++++- input/reference_sets/main/Cyclopropane.yml | 65 +++++++- .../main/Cyclopropanecarbonitrile.yml | 66 +++++++- input/reference_sets/main/Cyclopropene.yml | 51 +++++- .../main/Cyclopropenylidene.yml | 43 ++++- input/reference_sets/main/Diazenyl.yml | 33 +++- input/reference_sets/main/Diazynium.yml | 35 +++- input/reference_sets/main/Dibromine.yml | 2 +- input/reference_sets/main/Dibromophosgene.yml | 2 +- input/reference_sets/main/Dichlorine.yml | 26 ++- .../reference_sets/main/Dichloroacetylene.yml | 36 ++++- input/reference_sets/main/Dichloromethane.yml | 41 ++++- input/reference_sets/main/Dichloromethyl.yml | 36 ++++- .../reference_sets/main/Dichloromethylene.yml | 33 +++- .../reference_sets/main/Diethyl sulfoxide.yml | 98 +++++++++++- .../main/Diethylhydroxylamine.yml | 103 +++++++++++- input/reference_sets/main/Difluorine.yml | 24 +++ .../main/Difluorodichloromethane.yml | 41 ++++- .../reference_sets/main/Difluorodioxidane.yml | 34 ++++ .../reference_sets/main/Difluoromethylene.yml | 33 +++- .../reference_sets/main/Difluorophosgene.yml | 36 ++++- .../main/Dihydro-2-(3H)-thiophenone.yml | 76 ++++++++- .../main/Dihydro-3-(2H)-thiophenone.yml | 76 ++++++++- input/reference_sets/main/Dihydrogen.yml | 26 ++- .../reference_sets/main/Dimethoxymethane.yml | 81 +++++++++- .../main/Dimethyl disulfide.yml | 66 +++++++- .../main/Dimethyl ester sulfurous acid.yml | 76 ++++++++- input/reference_sets/main/Dimethyl ether.yml | 61 ++++++- .../reference_sets/main/Dimethyl sulfate.yml | 81 +++++++++- .../reference_sets/main/Dimethyl sulfide.yml | 61 ++++++- .../main/Dimethyl sulfoxide.yml | 68 +++++++- input/reference_sets/main/Dimethylamine.yml | 66 +++++++- .../main/Dinitrogen dioxide.yml | 36 ++++- .../main/Dinitrogen pentoxide.yml | 51 +++++- .../main/Dinitrogen tetraoxide.yml | 46 +++++- .../main/Dinitrogen trioxide.yml | 41 ++++- input/reference_sets/main/Dinitrogen.yml | 26 ++- input/reference_sets/main/Dioxidanide.yml | 31 +++- input/reference_sets/main/Dioxidanyl.yml | 33 +++- input/reference_sets/main/Dioxirane.yml | 41 ++++- input/reference_sets/main/Dioxygen.yml | 26 ++- input/reference_sets/main/Dioxymethyl.yml | 43 ++++- .../reference_sets/main/Disulfur monoxide.yml | 31 +++- input/reference_sets/main/Disulfur.yml | 26 ++- input/reference_sets/main/Ethane.yml | 60 ++++++- .../reference_sets/main/Ethanedithioamide.yml | 68 +++++++- input/reference_sets/main/Ethanethiol.yml | 61 ++++++- input/reference_sets/main/Ethanol.yml | 61 ++++++- input/reference_sets/main/Ethenol.yml | 51 +++++- input/reference_sets/main/Ethoxide.yml | 56 ++++++- input/reference_sets/main/Ethoxy.yml | 56 ++++++- .../main/Ethoxyacetonitrile.yml | 81 +++++++++- input/reference_sets/main/Ethoxyethene.yml | 81 +++++++++- input/reference_sets/main/Ethyl acetate.yml | 2 +- input/reference_sets/main/Ethyl bromide.yml | 2 +- .../main/Ethyl methyl sulfite.yml | 93 ++++++++++- .../main/Ethyl propyl sulfide.yml | 106 ++++++++++++- input/reference_sets/main/Ethyl.yml | 53 ++++++- input/reference_sets/main/Ethylbenzene.yml | 106 ++++++++++++- .../reference_sets/main/Ethylcyclobutane.yml | 106 ++++++++++++- input/reference_sets/main/Ethylene glycol.yml | 66 +++++++- input/reference_sets/main/Ethylene.yml | 50 +++++- input/reference_sets/main/Ethylenediamine.yml | 78 ++++++++- input/reference_sets/main/Ethylidene.yml | 48 +++++- input/reference_sets/main/Ethylidyne.yml | 41 ++++- input/reference_sets/main/Ethynol anion.yml | 36 ++++- input/reference_sets/main/Fluoroacetylene.yml | 38 ++++- input/reference_sets/main/Fluorobenzene.yml | 76 ++++++++- .../reference_sets/main/Fluorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Fluoroethane.yml | 56 ++++++- input/reference_sets/main/Fluoroform.yml | 43 ++++- input/reference_sets/main/Fluoroformyl.yml | 31 +++- input/reference_sets/main/Fluoromethylene.yml | 31 +++- .../reference_sets/main/Fluoromethylidyne.yml | 28 +++- input/reference_sets/main/Fluorooxidanyl.yml | 26 ++- .../main/Formaldehyde cation.yml | 38 ++++- input/reference_sets/main/Formaldehyde.yml | 38 ++++- input/reference_sets/main/Formate.yml | 36 ++++- input/reference_sets/main/Formic acid.yml | 41 ++++- input/reference_sets/main/Formyl anion.yml | 31 +++- input/reference_sets/main/Formyl chloride.yml | 36 ++++- input/reference_sets/main/Formyl fluoride.yml | 36 ++++- input/reference_sets/main/Formyl.yml | 33 +++- input/reference_sets/main/Formyloxidanyl.yml | 38 ++++- input/reference_sets/main/Fulminic acid.yml | 36 ++++- input/reference_sets/main/Fulvene.yml | 78 ++++++++- input/reference_sets/main/Furan.yml | 61 ++++++- input/reference_sets/main/Glyoxal.yml | 46 +++++- input/reference_sets/main/Hydrazine.yml | 48 +++++- .../main/Hydrazinecarbothioamide.yml | 66 +++++++- input/reference_sets/main/Hydrazino.yml | 41 ++++- input/reference_sets/main/Hydrazoic acid.yml | 36 ++++- .../reference_sets/main/Hydrogen bromide.yml | 4 +- .../reference_sets/main/Hydrogen chloride.yml | 28 +++- .../reference_sets/main/Hydrogen cyanide.yml | 31 +++- .../reference_sets/main/Hydrogen fluoride.yml | 26 ++- .../main/Hydrogen isocyanide.yml | 31 +++- .../reference_sets/main/Hydrogen peroxide.yml | 38 ++++- .../reference_sets/main/Hydrogen sulfide.yml | 31 +++- input/reference_sets/main/Hydroxide.yml | 28 +++- input/reference_sets/main/Hydroxyformyl.yml | 38 ++++- input/reference_sets/main/Hydroxyl.yml | 28 +++- input/reference_sets/main/Hydroxylamine.yml | 43 ++++- input/reference_sets/main/Hydroxymethyl.yml | 41 ++++- .../reference_sets/main/Hydroxymethylene.yml | 38 ++++- .../reference_sets/main/Hydroxymethylium.yml | 43 ++++- .../main/Hydroxyoxomethylium.yml | 36 ++++- .../reference_sets/main/Hypobromous acid.yml | 2 +- .../reference_sets/main/Hypochlorous acid.yml | 31 +++- .../reference_sets/main/Hypoflorous acid.yml | 31 +++- input/reference_sets/main/Hypofluorite.yml | 26 ++- input/reference_sets/main/Imidogen.yml | 26 ++- input/reference_sets/main/Iminomethyl.yml | 36 ++++- input/reference_sets/main/Isobutene.yml | 76 ++++++++- input/reference_sets/main/Isocyanic acid.yml | 36 ++++- .../reference_sets/main/Isofulminic acid.yml | 36 ++++- input/reference_sets/main/Isoprene.yml | 83 +++++++++- input/reference_sets/main/Ketene.yml | 43 ++++- input/reference_sets/main/Malononitrile.yml | 53 ++++++- .../main/Metadifluorobenzene.yml | 76 ++++++++- input/reference_sets/main/Methane.yml | 43 ++++- input/reference_sets/main/Methanethiol.yml | 46 +++++- input/reference_sets/main/Methanide.yml | 38 ++++- input/reference_sets/main/Methanimine.yml | 41 ++++- input/reference_sets/main/Methanol.yml | 46 +++++- input/reference_sets/main/Methoxide.yml | 41 ++++- input/reference_sets/main/Methoxy.yml | 43 ++++- .../main/Methoxyacetonitrile.yml | 68 +++++++- input/reference_sets/main/Methyl bromide.yml | 4 +- input/reference_sets/main/Methyl fluoride.yml | 43 ++++- input/reference_sets/main/Methyl formate.yml | 60 ++++++- .../main/Methyl hydroperoxide.yml | 53 ++++++- input/reference_sets/main/Methyl nitrate.yml | 56 ++++++- input/reference_sets/main/Methyl nitrite.yml | 51 +++++- .../main/Methyl propyl ether.yml | 91 ++++++++++- input/reference_sets/main/Methyl.yml | 38 ++++- .../main/Methylamidogen anion.yml | 48 +++++- input/reference_sets/main/Methylamidogen.yml | 48 +++++- input/reference_sets/main/Methylamine.yml | 51 +++++- .../main/Methylcyclopentane.yml | 108 ++++++++++++- .../main/Methylene fluoride.yml | 41 ++++- input/reference_sets/main/Methylene.yml | 33 +++- .../main/Methyleneamidogen anion.yml | 36 ++++- .../reference_sets/main/Methyleneamidogen.yml | 40 ++++- input/reference_sets/main/Methylidyne.yml | 26 ++- input/reference_sets/main/Methylium.yml | 36 ++++- .../main/Methylperoxy anion.yml | 46 +++++- input/reference_sets/main/Methylperoxy.yml | 46 +++++- input/reference_sets/main/Methylthiirane.yml | 66 +++++++- input/reference_sets/main/Nitrate.yml | 36 ++++- input/reference_sets/main/Nitric acid.yml | 43 ++++- input/reference_sets/main/Nitric oxide.yml | 26 ++- input/reference_sets/main/Nitrilomethyl.yml | 26 ++- input/reference_sets/main/Nitrite.yml | 33 +++- input/reference_sets/main/Nitrobenzene.yml | 86 +++++++++- .../reference_sets/main/Nitrogen dioxide.yml | 31 +++- input/reference_sets/main/Nitromethane.yml | 51 +++++- input/reference_sets/main/Nitronium.yml | 31 +++- input/reference_sets/main/Nitrooxidanyl.yml | 36 ++++- .../reference_sets/main/Nitrosyl chloride.yml | 33 +++- .../reference_sets/main/Nitrosyl hydride.yml | 35 +++- input/reference_sets/main/Nitrous acid.yml | 38 ++++- input/reference_sets/main/Nitrous oxide.yml | 31 +++- input/reference_sets/main/Nitroxyl.yml | 36 ++++- input/reference_sets/main/Nitryl chloride.yml | 38 ++++- input/reference_sets/main/Octasulfur.yml | 56 ++++++- .../main/Orthodifluorobenzene.yml | 76 ++++++++- input/reference_sets/main/Oxetane.yml | 68 +++++++- input/reference_sets/main/Oxirane.yml | 53 ++++++- input/reference_sets/main/Oxoethenyl.yml | 36 ++++- input/reference_sets/main/Oxomethylium.yml | 33 +++- input/reference_sets/main/Oxonium.yml | 38 ++++- .../reference_sets/main/Oxygen difluoride.yml | 29 ++++ input/reference_sets/main/Ozone.yml | 29 ++++ .../main/Peroxyhypochlorous acid.yml | 38 ++++- .../main/Peroxynitrous acid.yml | 41 ++++- input/reference_sets/main/Phenide.yml | 71 ++++++++- input/reference_sets/main/Phenol.yml | 81 +++++++++- input/reference_sets/main/Phenolate.yml | 78 ++++++++- input/reference_sets/main/Phenoxy.yml | 76 ++++++++- input/reference_sets/main/Phenyl.yml | 73 ++++++++- input/reference_sets/main/Phenylethene.yml | 98 +++++++++++- input/reference_sets/main/Phenylium.yml | 75 ++++++++- input/reference_sets/main/Phosgene.yml | 36 ++++- input/reference_sets/main/Piperidine.yml | 101 +++++++++++- .../reference_sets/main/Propadienylidene.yml | 41 ++++- input/reference_sets/main/Propanamide.yml | 76 ++++++++- input/reference_sets/main/Propane.yml | 71 ++++++++- input/reference_sets/main/Propene.yml | 61 ++++++- input/reference_sets/main/Propionaldehyde.yml | 68 +++++++- input/reference_sets/main/Propyl.yml | 68 +++++++- input/reference_sets/main/Propylene oxide.yml | 66 +++++++- input/reference_sets/main/Propyne.yml | 51 +++++- input/reference_sets/main/Propynylidene.yml | 41 ++++- input/reference_sets/main/Pyridine.yml | 73 ++++++++- input/reference_sets/main/Pyrrolidine.yml | 86 +++++++++- .../main/S-Ethyl thioacetate.yml | 88 +++++++++- .../main/S-Isopropyl thioacetate.yml | 2 +- input/reference_sets/main/Succinic acid.yml | 86 +++++++++- input/reference_sets/main/Succinonitrile.yml | 66 +++++++- input/reference_sets/main/Sulfanyl.yml | 26 ++- .../main/Sulfur Hexafluoride.yml | 51 +++++- input/reference_sets/main/Sulfur dioxide.yml | 31 +++- input/reference_sets/main/Sulfur monoxide.yml | 28 +++- input/reference_sets/main/Sulfur trioxide.yml | 36 ++++- input/reference_sets/main/Sulfuric acid.yml | 51 +++++- .../reference_sets/main/Sulfuryl chloride.yml | 41 ++++- .../main/Tetrachloromethane.yml | 41 ++++- .../main/Tetrafluoroethylene.yml | 46 +++++- .../main/Tetrafluoromethane.yml | 41 ++++- .../main/Tetrahydro-2-methylthiophene.yml | 96 ++++++++++- .../main/Tetrahydro-2H-pyran.yml | 98 +++++++++++- .../main/Tetrahydro-2H-thiopyran.yml | 96 ++++++++++- .../main/Tetrahydro-3-methylthiophene.yml | 96 ++++++++++- input/reference_sets/main/Tetrahydrofuran.yml | 81 +++++++++- .../main/Tetrahydrothiophene.yml | 83 +++++++++- .../main/Tetramethylthiourea.yml | 118 +++++++++++++- input/reference_sets/main/Thietane.yml | 66 +++++++- input/reference_sets/main/Thiirane.yml | 2 +- input/reference_sets/main/Thioacetamide.yml | 61 ++++++- input/reference_sets/main/Thiophene.yml | 63 +++++++- input/reference_sets/main/Thiourea.yml | 56 ++++++- input/reference_sets/main/Toluene.yml | 93 ++++++++++- input/reference_sets/main/Trichloromethyl.yml | 36 ++++- input/reference_sets/main/Trifluoromethyl.yml | 38 ++++- input/reference_sets/main/Trimethylamine.yml | 83 +++++++++- .../reference_sets/main/Trimethylthiirane.yml | 98 +++++++++++- input/reference_sets/main/Trioxidane.yml | 41 ++++- input/reference_sets/main/Trioxidanyl.yml | 36 ++++- input/reference_sets/main/Vinoxide.yml | 46 +++++- input/reference_sets/main/Vinoxy.yml | 46 +++++- input/reference_sets/main/Vinyl anion.yml | 43 ++++- input/reference_sets/main/Vinyl bromide.yml | 2 +- input/reference_sets/main/Vinyl chloride.yml | 2 +- input/reference_sets/main/Vinyl ether.yml | 73 ++++++++- input/reference_sets/main/Vinyl fluoride.yml | 46 +++++- input/reference_sets/main/Vinyl.yml | 41 ++++- input/reference_sets/main/Vinylidene.yml | 38 ++++- input/reference_sets/main/Water.yml | 33 +++- .../main/cis-12-Dichloroethene.yml | 48 +++++- input/reference_sets/main/cyclohexene.yml | 96 ++++++++++- .../main/gammaButyrolactone.yml | 76 ++++++++- input/reference_sets/main/iso-Butane.yml | 86 +++++++++- input/reference_sets/main/iso-Butyl.yml | 81 +++++++++- input/reference_sets/main/iso-Pentane.yml | 101 +++++++++++- input/reference_sets/main/iso-Propyl.yml | 66 +++++++- input/reference_sets/main/meta-Xylene.yml | 2 +- input/reference_sets/main/n-Butane.yml | 86 +++++++++- input/reference_sets/main/n-Butyl.yml | 81 +++++++++- input/reference_sets/main/n-Heptane.yml | 131 ++++++++++++++- input/reference_sets/main/n-Hexane.yml | 116 +++++++++++++- input/reference_sets/main/n-Octane.yml | 150 +++++++++++++++++- input/reference_sets/main/n-Pentane.yml | 101 +++++++++++- .../reference_sets/main/n-Propyl benzene.yml | 123 +++++++++++++- input/reference_sets/main/neo-Pentane.yml | 101 +++++++++++- input/reference_sets/main/o-Benzyne.yml | 66 +++++++- input/reference_sets/main/sec-Butyl.yml | 81 +++++++++- input/reference_sets/main/t-Butyl.yml | 83 +++++++++- input/reference_sets/main/trans-2-Butene.yml | 76 ++++++++- 418 files changed, 23284 insertions(+), 544 deletions(-) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index ad8168079a..463ca45b5f 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 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: 48.724776954869256 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1738825592 + - -0.6578307716 + - -0.0 + - - 0.5855130041 + - 0.1884101303 + - -0.0 + - - -0.5855130041 + - -0.1884101303 + - 0.0 + - - -1.1738825592 + - 0.6578307716 + - 0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -123,7 +157,7 @@ label: (E)-Diazene molecular_weight: class: ScalarQuantity units: amu - value: 30.029363417117867 + value: 30.029663768673323 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index 34372eefab..43611964a8 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -11,6 +11,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,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: 37.72804672890738 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1837739491 + - -0.186223522 + - -0.0319101442 + - - -0.0922517023 + - 0.470529253 + - 0.1293851778 + - - -1.2493233082 + - -0.2509406125 + - -0.0829739861 + - - 1.3738059588 + - -0.5046948605 + - -1.0650264747 + - - 1.2162258612 + - -1.0723662559 + - 0.605378186 + - - 1.9852525896 + - 0.4825890311 + - 0.2825756375 + - - -0.1163638629 + - 1.415867753 + - -0.2154689769 + - - -2.1811504707 + - 0.2962156127 + - -0.0501210585 + - - -1.2387120055 + - -1.2883312448 + - 0.2262712239 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -204,7 +263,7 @@ label: (Methylamino)methyl molecular_weight: class: ScalarQuantity units: amu - value: 44.07578447047131 + value: 44.0759702693405 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index 509dcd7291..4b130718ab 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -20,6 +20,115 @@ adjacency_list: | 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {7,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: -15.09401649051082 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.599132907 + - -0.495807905 + - 0.0007649065 + - - 1.2624816146 + - 0.623080091 + - 0.4344292905 + - - 0.0066048322 + - 0.1409187129 + - -0.7854000638 + - - -1.2010232443 + - 1.0712048923 + - -0.6405228582 + - - -2.0227279216 + - 0.4808053972 + - 0.5179373886 + - - -1.6304144294 + - -1.013256947 + - 0.5959711112 + - - -0.6061055569 + - -1.2368558105 + - -0.5273916326 + - - 2.8883573855 + - -0.371893949 + - -1.0437599452 + - - 2.3390951983 + - -1.5375955197 + - 0.1880046193 + - - 3.4485528652 + - -0.2344192226 + - 0.6308192778 + - - 0.4653440738 + - 0.2151466289 + - -1.7736906625 + - - -1.7732736284 + - 1.031004283 + - -1.5712590266 + - - -0.9176677249 + - 2.1123317407 + - -0.4799125543 + - - -3.0921711386 + - 0.6193987358 + - 0.3548711126 + - - -1.7776900541 + - 0.9861123283 + - 1.4530568258 + - - -2.4917618426 + - -1.6729115474 + - 0.4848787523 + - - -1.1830391946 + - -1.2346881807 + - 1.5653563474 + - - -1.1102442166 + - -1.5616472393 + - -1.4433269917 + - - 0.1319929218 + - -2.0021695533 + - -0.2840595131 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -363,7 +472,7 @@ label: (Methylthio)cyclopentane molecular_weight: class: ScalarQuantity units: amu - value: 116.2244909874336 + value: 116.23200396727191 multiplicity: 1 reference_data: CATCH: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index 068bf652ab..70878bea7c 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 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: -14.980220419679897 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8189267122 + - -0.5581185867 + - 0.2543427431 + - - 0.94121 + - 0.4399168432 + - -0.4837838862 + - - -0.7052714139 + - 0.6742525021 + - 0.2186813577 + - - -1.4562899208 + - -0.9196565792 + - -0.138179089 + - - 1.9401204595 + - -0.270746346 + - 1.2996216342 + - - 2.8081697262 + - -0.6088349441 + - -0.2068145994 + - - 1.3923660778 + - -1.5621859802 + - 0.228315515 + - - 0.8354903587 + - 0.1674705642 + - -1.5369770339 + - - 1.3918827856 + - 1.4339686957 + - -0.4589828925 + - - -1.4366899725 + - -1.1306491197 + - -1.2083600713 + - - -0.9748838 + - -1.7318333649 + - 0.4059490085 + - - -2.4951937612 + - -0.8580796027 + - 0.1840681094 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -167,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.157136501031378 + value: -13.157136501031367 class: ThermoData xyz_dict: coords: @@ -251,7 +325,7 @@ label: (Methylthio)ethane molecular_weight: class: ScalarQuantity units: amu - value: 76.16062727324416 + value: 76.16819520111898 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index 62ed7c4895..bc15dcabc5 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 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: -69.2948980696233 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7775378624 + - 0.6839290404 + - -0.0029171052 + - - -0.4756572639 + - -0.034093858 + - -0.3198731403 + - - -0.4783695111 + - -1.3532357321 + - 0.2120007738 + - - 0.7323376865 + - 0.6773266238 + - 0.2665950306 + - - 2.0565758762 + - 0.0299393477 + - -0.1125347037 + - - -1.9159476814 + - 0.7573909219 + - 1.0779728253 + - - -2.6342441192 + - 0.1489751524 + - -0.4213729213 + - - -1.7800163916 + - 1.6913113587 + - -0.4244589197 + - - -0.3514991573 + - -0.0851432827 + - -1.4127494413 + - - -1.2244947001 + - -1.8311620665 + - -0.1530846564 + - - 0.6187650328 + - 0.6931787329 + - 1.3554324294 + - - 0.7127988075 + - 1.7184658192 + - -0.0693259024 + - - 2.19812558 + - 0.0319131883 + - -1.1965385699 + - - 2.8975238513 + - 0.563710945 + - 0.3335047432 + - - 2.0916342482 + - -1.0053618359 + - 0.2269937345 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -299,7 +388,7 @@ label: (R)-(-)-2-Butanol molecular_weight: class: ScalarQuantity units: amu - value: 74.12160598867482 + value: 74.12167723485774 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index 1cfbc823db..eeb42fd798 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -16,13 +16,102 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 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: -4.645628925463286 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0350871647 + - -0.6890572505 + - 0.0662958315 + - - 1.2929281504 + - 0.6076253358 + - 0.1628941824 + - - 0.0146386957 + - 0.8350993859 + - -0.1176781264 + - - -1.0141653637 + - -0.1488503918 + - -0.5884364472 + - - -2.1536049014 + - -0.3131279583 + - 0.4169032465 + - - 2.4817559993 + - -0.9475908903 + - 1.0298510759 + - - 1.3994832502 + - -1.5185857257 + - -0.240661046 + - - 2.8560038784 + - -0.6099585435 + - -0.6513728075 + - - 1.8852341087 + - 1.4534644304 + - 0.5032717932 + - - -0.3531710025 + - 1.8500311009 + - 0.0206795523 + - - -1.4254386912 + - 0.2021347462 + - -1.5408521133 + - - -0.5600229239 + - -1.1203337897 + - -0.791071574 + - - -2.6446354288 + - 0.642765845 + - 0.6137912668 + - - -2.9105197264 + - -1.0078347048 + - 0.0478888905 + - - -1.777991938 + - -0.6942271952 + - 1.3686028417 + 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: 24.45689699521034 + value: 24.456896995210336 class: ThermoData xyz_dict: coords: @@ -299,7 +388,7 @@ label: (Z)-2-Pentene molecular_weight: class: ScalarQuantity units: amu - value: 70.13290659858157 + value: 70.13291824011473 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index a5f721e906..a82548a3aa 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 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: -24.87296101415601 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.0380396325 + - -0.6111364525 + - 0.1506059476 + - - 1.7532600893 + - 0.1484532912 + - 0.4525244183 + - - 0.8576992898 + - 0.2964993309 + - -0.7706023033 + - - -0.4432094851 + - 1.0483544938 + - -0.5087290829 + - - -1.6043844487 + - 0.253072431 + - 0.6244030852 + - - -2.1462100753 + - -1.1364848782 + - -0.3792398383 + - - 3.6671879349 + - -0.6972694592 + - 1.0381841938 + - - 3.6231854727 + - -0.109171124 + - -0.6242323943 + - - 2.8229209475 + - -1.6229903938 + - -0.2022129185 + - - 1.9964170156 + - 1.1439977583 + - 0.8399361398 + - - 1.1976973019 + - -0.3595955728 + - 1.2451859114 + - - 1.4027766563 + - 0.8324258991 + - -1.5562770112 + - - 0.6358346999 + - -0.692658162 + - -1.1854629309 + - - -0.2317346669 + - 2.0183043533 + - -0.0513306825 + - - -0.9670402207 + - 1.2486775845 + - -1.4465242509 + - - -2.5585576342 + - -0.7929127091 + - -1.3290805449 + - - -1.3427270662 + - -1.8491889865 + - -0.5641885396 + - - -2.9332859681 + - -1.6428927945 + - 0.1781988155 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -347,7 +451,7 @@ label: 1-(Methylthio)butane molecular_weight: class: ScalarQuantity units: amu - value: 104.21378991267679 + value: 104.22136249716486 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index 38ae7adaaa..b5c515f294 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 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: -21.653878589945645 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3455266907 + - -0.2012720723 + - 0.0815680987 + - - 0.7533968886 + - 0.6521246062 + - -0.0505785873 + - - -0.4611303307 + - -0.2607448686 + - 0.0213492514 + - - -1.7768240117 + - 0.5088937403 + - -0.0358413768 + - - -2.9940838474 + - -0.4041009542 + - 0.0303670375 + - - 2.2347722283 + - -0.9296118746 + - -1.0359852916 + - - 0.7410708903 + - 1.2495059875 + - -0.9639283935 + - - 0.7517495828 + - 1.3538467979 + - 0.7869464756 + - - -0.4227703003 + - -0.9793885334 + - -0.8046003352 + - - -0.4134816371 + - -0.8496957007 + - 0.9421858011 + - - -1.8115775963 + - 1.1012852022 + - -0.9562815741 + - - -1.8117726636 + - 1.2269364875 + - 0.7902707026 + - - -2.9961755645 + - -0.9886250601 + - 0.9535185904 + - - -3.0046474859 + - -1.1073611779 + - -0.8057869499 + - - -3.9237466982 + - 0.1664258872 + - -0.0032065537 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -299,7 +388,7 @@ label: 1-Butanethiol molecular_weight: class: ScalarQuantity units: amu - value: 90.18720859296047 + value: 90.19477884914193 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 46c73ae6c4..84eb27a36f 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 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: 1.401442505169331 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4433402789 + - -0.5711919199 + - 2.53976e-05 + - - 0.6393199002 + - 0.7192233526 + - -3.40582e-05 + - - -0.8521404595 + - 0.5569100816 + - 3.20811e-05 + - - -1.5220022527 + - -0.5857079297 + - -1.17081e-05 + - - 1.224765745 + - -1.1766133965 + - -0.8822991045 + - - 2.5131280321 + - -0.3573870167 + - -0.00021825 + - - 1.2250914082 + - -1.1763300441 + - 0.8826274328 + - - 0.9150703734 + - 1.3269876431 + - -0.8693654135 + - - 0.915157335 + - 1.3271147695 + - 0.8691787055 + - - -1.415553592 + - 1.487485992 + - 8.85716e-05 + - - -2.6051110552 + - -0.5982369782 + - 2.32598e-05 + - - -1.0236530478 + - -1.5484224772 + - -0.0001054763 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -251,7 +325,7 @@ label: 1-Butene molecular_weight: class: ScalarQuantity units: amu - value: 56.106325278865256 + value: 56.106334592091784 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index 35221ea869..ef9c373299 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -11,13 +11,77 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 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: 41.41495390040932 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5747909717 + - -0.485425648 + - -1.147e-07 + - - 0.5481812621 + - 0.6479090811 + - -5.5238e-06 + - - -0.8296033172 + - 0.161117578 + - 2.71333e-05 + - - -1.9502243816 + - -0.2615279057 + - -3.8898e-06 + - - 1.4566120136 + - -1.1153560913 + - 0.8822153161 + - - 1.4563889471 + - -1.1155506808 + - -0.8820451362 + - - 2.5876628096 + - -0.0800001961 + - -0.00017356 + - - 0.6937947288 + - 1.2863417576 + - 0.8752947018 + - - 0.693745014 + - 1.2862841689 + - -0.8753583089 + - - -2.9470707237 + - -0.634157591 + - -3.8642e-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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 73.23924872183545 + value: 73.23924872183542 class: ThermoData xyz_dict: coords: @@ -145,7 +209,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.89983092225368 + value: 48.899830922253635 class: ThermoData xyz_dict: coords: @@ -219,7 +283,7 @@ label: 1-Butyne molecular_weight: class: ScalarQuantity units: amu - value: 54.09044503390576 + value: 54.09039241417589 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index 3f43d5ba00..9c9dd1c1b4 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 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: -12.647146489473068 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2252929509 + - -0.1622754476 + - -0.0112616451 + - - -0.0924302172 + - 0.5016276605 + - 0.0966886205 + - - -1.1640259449 + - -0.3390079884 + - -0.0207985921 + - - 1.386944684 + - -0.6006289405 + - -1.0059758356 + - - 1.3137892965 + - -0.9737058594 + - 0.7160573283 + - - 2.0253884409 + - 0.5543820571 + - 0.1751661245 + - - -0.2357786727 + - 1.5255086675 + - -0.2383911928 + - - -1.975312592 + - 0.1703947054 + - 0.0069704603 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -188,7 +242,7 @@ label: 1-Hydroxyethyl molecular_weight: class: ScalarQuantity units: amu - value: 45.060503226762435 + value: 45.06053884985389 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index 74b0cb54f6..a3a11cca32 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {6,S} 13 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: 26.807695333889853 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0617182179 + - 0.000418435 + - 0.0244032245 + - - -0.6197034753 + - 0.0022582036 + - -0.0360655312 + - - 0.1709731059 + - -1.1098222389 + - -0.0133575355 + - - 1.4809745149 + - -0.7105386221 + - 0.0141715645 + - - 1.4838329961 + - 0.7066002744 + - 0.0143327936 + - - 0.1752409275 + - 1.1122269214 + - -0.0131063475 + - - -2.4190990392 + - -0.0025658861 + - 1.0567930976 + - - -2.4522801118 + - 0.8829791366 + - -0.4806861752 + - - -2.4484098116 + - -0.8834339718 + - -0.4821363003 + - - -0.2666224154 + - -2.0960109924 + - -0.0224773056 + - - 2.3398638393 + - -1.3626513764 + - 0.0223312781 + - - 2.3469481986 + - 1.3527937105 + - 0.0224041947 + - - -0.2582962924 + - 2.0997733347 + - -0.0224322682 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -267,7 +346,7 @@ label: 1-Methyl-1H-Pyrrole molecular_weight: class: ScalarQuantity units: amu - value: 81.1158278172215 + value: 81.1158657686196 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 045b05c1c2..8c004ce624 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 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: 0.7232190846679942 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2433410028 + - 0.0292025942 + - 0.0387187473 + - - 0.7526364281 + - 0.0750033413 + - 0.0024082458 + - - -0.0245001826 + - 1.1520412091 + - 0.0245964065 + - - -1.4865002691 + - 0.8135781829 + - -0.0871161756 + - - -1.5073334202 + - -0.7077913695 + - 0.1570583124 + - - -0.0719385687 + - -1.183400212 + - -0.1256352132 + - - 2.6397851996 + - -0.4472051575 + - -0.86282547 + - - 2.6754522797 + - 1.0274759163 + - 0.1137325045 + - - 2.5946606145 + - -0.5620450338 + - 0.8891205355 + - - 0.3433657601 + - 2.1710216669 + - 0.072489751 + - - -1.8637400104 + - 1.0709949032 + - -1.0837283778 + - - -2.1071439971 + - 1.3587402781 + - 0.6280888525 + - - -2.2528594532 + - -1.2250257942 + - -0.4478886836 + - - -1.7509995387 + - -0.9014422841 + - 1.2039271561 + - - 0.0333743799 + - -1.596480766 + - -1.1363263691 + - - 0.2538748245 + - -1.967836205 + - 0.5632281619 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -315,7 +409,7 @@ label: 1-Methylcyclopentene molecular_weight: class: ScalarQuantity units: amu - value: 82.14360767333838 + value: 82.14355971022177 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index fee91c8623..0637a68e3a 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 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: 61.34948518734953 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2673232354 + - -0.0769102588 + - 7.4119e-06 + - - -0.1259464242 + - 0.382489446 + - -2.24216e-05 + - - -1.3376871706 + - -0.0990092184 + - 6.4797e-06 + - - 1.7987510408 + - 0.2859057847 + - 0.8820412945 + - - 1.3149750814 + - -1.1737503096 + - -0.0002872895 + - - 1.7989461015 + - 0.2863635024 + - -0.8817204204 + - - -1.5187228018 + - -1.1765750161 + - -1.39233e-05 + - - -2.2160872654 + - 0.538636226 + - 3.15183e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -188,7 +242,7 @@ label: 1-Methylethenyl molecular_weight: class: ScalarQuantity units: amu - value: 41.07180383666919 + value: 41.07177985511088 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index 84d1bd357f..54d90d03b3 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 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: -26.630654215377326 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.7044408015 + - -0.1508041745 + - -0.022355504 + - - 2.3615728364 + - 0.5636875243 + - 0.046761046 + - - 1.1751336387 + - -0.3908823683 + - -0.0214003505 + - - -0.1714310531 + - 0.3223973003 + - 0.0315457272 + - - -1.3446366614 + - -0.6431779309 + - -0.0382111064 + - - -2.9737900325 + - 0.1409834583 + - 0.070520762 + - - 4.5360028823 + - 0.553967014 + - 0.0318445173 + - - 3.8170584088 + - -0.8598659607 + - 0.8015882467 + - - 3.8035660587 + - -0.7115323161 + - -0.9550650494 + - - 2.2873953645 + - 1.2873193002 + - -0.7718395695 + - - 2.3022109472 + - 1.1459007398 + - 0.97223465 + - - 1.2413220163 + - -1.1085514333 + - 0.8047789644 + - - 1.2391372051 + - -0.9820228172 + - -0.9425600624 + - - -0.2401924232 + - 1.0344265673 + - -0.7979936491 + - - -0.2471514527 + - 0.9130523969 + - 0.9492311367 + - - -1.3190628658 + - -1.3340353892 + - 0.8078499109 + - - -1.2996591585 + - -1.2505208692 + - -0.9438837455 + - - -2.8904638347 + - 0.8488053287 + - -1.0625564153 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -347,7 +451,7 @@ label: 1-Pentanethiol molecular_weight: class: ScalarQuantity units: amu - value: 104.21378991267679 + value: 104.22136249716486 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index da15380592..3d1aebbe7e 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 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: -69.8578494188177 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9393554577 + - -0.5013485373 + - -0.108830151 + - - 1.782213014 + - 0.4114412639 + - 0.2743492591 + - - 0.4346360982 + - -0.0897657897 + - -0.2301153474 + - - -0.7222005298 + - 0.8272401492 + - 0.1467851641 + - - -2.0706333061 + - 0.3316691082 + - -0.3323434838 + - - -2.3638284783 + - -0.8890706929 + - 0.3264334133 + - - 3.8912336866 + - -0.1200878102 + - 0.2657133742 + - - 3.0235113663 + - -0.5970332932 + - -1.194416854 + - - 2.7996243644 + - -1.5052541796 + - 0.2997235235 + - - 1.74186343 + - 0.5135286184 + - 1.3641453695 + - - 1.9646646464 + - 1.4184086224 + - -0.1172383491 + - - 0.4721214566 + - -0.1935964817 + - -1.3215716896 + - - 0.2425365488 + - -1.0908291541 + - 0.1661870919 + - - -0.5568711222 + - 1.8258416109 + - -0.2720541774 + - - -0.7643601127 + - 0.945176105 + - 1.2345514744 + - - -2.0466406266 + - 0.1864442314 + - -1.4215739233 + - - -2.8404164301 + - 1.0822121952 + - -0.1116484868 + - - -3.1968637852 + - -1.2276620871 + - -0.0023573052 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -347,7 +451,7 @@ label: 1-Pentanol molecular_weight: class: ScalarQuantity units: amu - value: 88.14818730839113 + value: 88.14826088288068 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index ce3b2eccbe..31d2565520 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 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: -16.725697175116583 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4058032629 + - -0.0746174042 + - -0.015176017 + - - 1.0002369461 + - 0.5076716264 + - 0.0729105662 + - - -0.0718014674 + - -0.5628314737 + - -0.0696958313 + - - -1.7711712947 + - 0.0472040945 + - 0.0730375794 + - - 3.1621260508 + - 0.704307157 + - 0.0931331041 + - - 2.577346858 + - -0.8139594255 + - 0.7709790068 + - - 2.5709987855 + - -0.568623713 + - -0.9757208333 + - - 0.8610742659 + - 1.2609091373 + - -0.7085367256 + - - 0.8625308723 + - 1.0253621999 + - 1.0254834061 + - - 0.0221036765 + - -1.3016884227 + - 0.7297807094 + - - 0.0363640203 + - -1.103155752 + - -1.0118965129 + - - -1.7592362641 + - 0.8202468166 + - -1.0200557322 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -251,7 +325,7 @@ label: 1-Propanethiol molecular_weight: class: ScalarQuantity units: amu - value: 76.16062727324416 + value: 76.16819520111898 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index 61b5cf7057..71010e925f 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 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: -60.19478481176741 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5352357988 + - -0.5148031091 + - -0.1268644843 + - - 0.6331884233 + - 0.6401858059 + - 0.2869681233 + - - -0.7636587059 + - 0.5401927772 + - -0.2915328562 + - - -1.3811000385 + - -0.6297448784 + - 0.217830021 + - - 1.6523060084 + - -0.5513390507 + - -1.2132700525 + - - 2.5294070998 + - -0.4157203746 + - 0.3123575563 + - - 1.1154693653 + - -1.467675619 + - 0.1964026341 + - - 1.065258865 + - 1.5925153762 + - -0.0349511102 + - - 0.5522733479 + - 0.6816463852 + - 1.3771303807 + - - -0.7070939798 + - 0.5001548851 + - -1.388614935 + - - -1.3432374536 + - 1.4313037949 + - -0.0179385986 + - - -2.2441760426 + - -0.7263792133 + - -0.1851807393 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -251,7 +325,7 @@ label: 1-Propanol molecular_weight: class: ScalarQuantity units: amu - value: 60.095024668958494 + value: 60.09509358683479 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index 9abd7b4483..3968f8442c 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,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: 64.75735300835849 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1887170891 + - -0.1528169315 + - 1.42e-07 + - - -0.2118496616 + - 0.3892829304 + - 9.754e-07 + - - -1.3068809749 + - -0.3180763313 + - 3.891e-07 + - - 1.7337715744 + - 0.1965819482 + - 0.8800131165 + - - 1.7337976609 + - 0.1966755261 + - -0.8799583813 + - - 1.1893698224 + - -1.2419866062 + - -6.00085e-05 + - - -0.3045776541 + - 1.4803978013 + - -3.0111e-06 + - - -2.3722801191 + - -0.1420066752 + - -7.547e-07 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -188,7 +242,7 @@ label: 1-Propenyl molecular_weight: class: ScalarQuantity units: amu - value: 41.07180383666919 + value: 41.07177985511088 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index faa0e1ec50..f5c7246040 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 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: 63.521207527366194 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1322259494 + - -0.0001467139 + - 5.96028e-05 + - - -0.3364915358 + - 0.0004436625 + - -0.0001132422 + - - -1.5708183604 + - -0.0002529772 + - 6.10423e-05 + - - 1.5502222095 + - -0.9802990069 + - 0.2671602116 + - - 1.5501472913 + - 0.2585867965 + - -0.9823059392 + - - 1.5501341797 + - 0.7214483814 + - 0.71510131 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -155,7 +199,7 @@ label: 1-Propynyl anion molecular_weight: class: ScalarQuantity units: amu - value: 39.05592359170969 + value: 39.055837677194994 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index 3ff2f15f53..16ff958fc0 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -156,7 +156,7 @@ label: 1-Propynyl molecular_weight: class: ScalarQuantity units: amu - value: 39.05592359170969 + value: 39.055837677194994 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index d94bd01e29..b787d843ab 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 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: -33.340574110812724 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.18901e-05 + - 1.7313070314 + - -0.1424153969 + - - 2.144e-07 + - 0.3336708625 + - 0.4252957464 + - - 1.4582073667 + - -0.5572912879 + - -0.0698418348 + - - -1.4582142872 + - -0.5572803184 + - -0.0698422484 + - - -0.8883682817 + - 2.2635663779 + - 0.1988339402 + - - 0.8883469456 + - 2.2635847953 + - 0.1989241461 + - - 6.74587e-05 + - 1.7006419065 + - -1.2316253078 + - - -1.1015e-06 + - 0.3300568656 + - 1.5112145387 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -187,7 +241,7 @@ label: 1,1-Dichloroethane molecular_weight: class: ScalarQuantity units: amu - value: 98.95916692400544 + value: 98.95745049635676 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index 3905312771..cf50b787fb 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,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: -0.3115902857916799 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.93003e-05 + - -1.7394196876 + - -0.0 + - - 8.442e-06 + - -0.4203898777 + - -0.0 + - - -1.4446017868 + - 0.5155486077 + - 0.0 + - - 1.4445919231 + - 0.5155633369 + - -0.0 + - - 0.9328665647 + - -2.2850494938 + - -0.0 + - - -0.9328653356 + - -2.2849961717 + - -0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -155,7 +199,7 @@ label: 1,1-Dichloroethene molecular_weight: class: ScalarQuantity units: amu - value: 96.94328667904595 + value: 96.94150831844087 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index ea8eee4016..87b36c3cf0 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 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: -120.67633695729532 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3687311011 + - 2.47769e-05 + - 0.0897940561 + - - 0.0643071521 + - -5.222e-07 + - -0.355061363 + - - 0.7102003069 + - -1.0956827097 + - 0.1353067797 + - - 0.7102475794 + - 1.0956589298 + - 0.1353077929 + - - -1.4090872555 + - -0.000241597 + - 1.1790324382 + - - -1.8725151294 + - -0.8878817735 + - -0.2910476068 + - - -1.8723429246 + - 0.8882030828 + - -0.2906347524 + - - 0.1964580267 + - -1.12219e-05 + - -1.4412773901 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -187,7 +241,7 @@ label: 1,1-Difluoroethane molecular_weight: class: ScalarQuantity units: amu - value: 66.04997202437958 + value: 66.04997668099283 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index 27fd00ad02..70736675ae 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,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: -83.769799532669 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.378156295 + - - 0.0 + - 0.0 + - 0.064813605 + - - 1.07503921 + - 0.0 + - -0.693381505 + - - -1.07503921 + - 0.0 + - -0.693381505 + - - 0.93687355 + - 0.0 + - 1.911523845 + - - -0.93687355 + - 0.0 + - 1.911523845 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -155,7 +199,7 @@ label: 1,1-Difluoroethene molecular_weight: class: ScalarQuantity units: amu - value: 64.03409177942008 + value: 64.03403450307694 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index c2595dfd86..bdfd075a13 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 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: -91.67151860391465 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5293453771 + - 1.8020267375 + - 0.0159023319 + - - 0.0046609974 + - 0.4008569501 + - 0.2341986003 + - - -1.3146613794 + - 0.3714380588 + - -0.1844471559 + - - -1.9812121455 + - -0.838130501 + - 0.0981101538 + - - 0.7334978194 + - -0.5529421822 + - -0.5086363275 + - - 1.8752378757 + - -1.0459789219 + - 0.1409052582 + - - -0.0436172886 + - 2.5150320375 + - 0.6085039239 + - - 0.4350953965 + - 2.0562801141 + - -1.0398991528 + - - 1.5785743974 + - 1.8697219908 + - 0.3058787446 + - - 0.0639478809 + - 0.1176425669 + - 1.3028980637 + - - -3.0220567107 + - -0.7018290343 + - -0.1902451896 + - - -1.9352371782 + - -1.0691802199 + - 1.1704870275 + - - -1.5537065566 + - -1.6721845633 + - -0.4632776259 + - - 2.299082238 + - -1.82073556 + - -0.4961666686 + - - 2.6348220991 + - -0.269935574 + - 0.2964086754 + - - 1.6242115735 + - -1.4854243591 + - 1.1153820026 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -315,7 +409,7 @@ label: 1,1-Dimethoxyethane molecular_weight: class: ScalarQuantity units: amu - value: 90.12100645352487 + value: 90.12107769970778 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index 65ff96924a..0776805cdf 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 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: -36.33367595883684 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0013038157 + - 0.0021159481 + - 1.761793126 + - - 0.0006316721 + - -0.000134231 + - 0.2485729978 + - - 1.6694200501 + - 0.0101735473 + - -0.360823928 + - - -0.8252159687 + - -1.4501453147 + - -0.360842818 + - - -0.8435673214 + - 1.4387530818 + - -0.3626693052 + - - 0.5114085414 + - 0.8925579707 + - 2.1231891585 + - - 0.5112205717 + - -0.8865579644 + - 2.1273718452 + - - -1.0294211712 + - 0.0028273455 + - 2.1209551234 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -187,7 +241,7 @@ label: 1,1,1-Trichloroethane molecular_weight: class: ScalarQuantity units: amu - value: 133.40422894381211 + value: 133.40162100755424 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index ec87dd9ce1..dba42ab8e5 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,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: 40.27342204209615 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9294902057 + - -0.2149804037 + - 6.43575e-05 + - - 0.6884678138 + - 0.1749068742 + - -0.0001239263 + - - -0.553877636 + - 0.56035139 + - -0.0002566317 + - - -1.7367019928 + - -0.3656686905 + - -4.15062e-05 + - - 2.4653328585 + - -0.3789816155 + - -0.9279976798 + - - 2.4644377649 + - -0.3810267691 + - 0.9282795795 + - - -0.7522725992 + - 1.6293506258 + - 0.001791463 + - - -1.4194618658 + - -1.40786518 + - -0.0018627272 + - - -2.3600786546 + - -0.1958016486 + - 0.8809606565 + - - -2.3622278474 + - -0.1933304326 + - -0.8790250509 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -219,7 +283,7 @@ label: 1,2-Butadiene molecular_weight: class: ScalarQuantity units: amu - value: 54.09044503390576 + value: 54.09039241417589 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index 686c1289e1..c327b581c9 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 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: -15.289508129925297 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5317635608 + - 0.0912561768 + - -0.2538538122 + - - 1.2314664802 + - 0.6992210245 + - 0.2539827515 + - - -0.0276569303 + - -0.0366845548 + - -0.2119702862 + - - -0.107435359 + - -1.437033863 + - 0.1969515717 + - - -1.2922858299 + - 0.6792189416 + - 0.2722929067 + - - -2.5454654807 + - 0.1335690527 + - -0.216645932 + - - 2.6751564253 + - -0.9248939544 + - 0.1204302663 + - - 3.3944097092 + - 0.6781393485 + - 0.0654784293 + - - 2.546299815 + - 0.0490595316 + - -1.3463568564 + - - 1.1667431446 + - 1.7421161389 + - -0.0734633391 + - - 1.2381240872 + - 0.7245690093 + - 1.3506908385 + - - -0.0433480313 + - -0.0332641872 + - -1.3097838183 + - - 0.0621089686 + - -1.5272192483 + - 1.1922561801 + - - 0.5783661557 + - -2.0055075671 + - -0.2790186668 + - - -1.2384984691 + - 1.737000846 + - 0.0007353638 + - - -1.3065093053 + - 0.6463681595 + - 1.3691783943 + - - -2.5204205576 + - -0.8738733682 + - -0.1070521152 + - - -2.6418497489 + - 0.3136894342 + - -1.2079435128 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -347,7 +451,7 @@ label: 1,2-Butanediamine molecular_weight: class: ScalarQuantity units: amu - value: 88.15156894094262 + value: 88.151940538681 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index 71115eab9b..13383eaaff 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {1,S} 15 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: -11.19941223869041 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7591517821 + - -0.7093947364 + - 0.0041823028 + - - -0.475791147 + - 0.037526571 + - -0.3202810637 + - - -0.5258621597 + - 1.3823496671 + - 0.2351493219 + - - 0.7374774639 + - -0.674133859 + - 0.2649294948 + - - 1.9679746746 + - 0.0151895888 + - -0.1103317563 + - - -1.8914014531 + - -0.780786738 + - 1.0860520785 + - - -1.7475573244 + - -1.7169046357 + - -0.4181147628 + - - -2.6274267447 + - -0.1877959778 + - -0.4043342517 + - - -0.3503359671 + - 0.0440052276 + - -1.4180353212 + - - -1.202274049 + - 1.9547940653 + - -0.2511510314 + - - 0.3855224257 + - 1.8130589267 + - 0.1336656027 + - - 0.6505811146 + - -0.6445899301 + - 1.3546393069 + - - 0.7164093059 + - -1.7293842601 + - -0.0414901479 + - - 2.2120937215 + - -0.1806855676 + - -1.0722215033 + - - 2.7443941578 + - -0.2784737555 + - 0.4642826672 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -299,7 +388,7 @@ label: 1,2-Diaminopropane molecular_weight: class: ScalarQuantity units: amu - value: 74.12498762122631 + value: 74.12535689065805 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index 201f739ebb..5d05f07068 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 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: -33.25366460905721 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4919445903 + - -0.5735059796 + - 5.72064e-05 + - - -2.1543055498 + - 0.0708925611 + - -2.98736e-05 + - - 0.4919445903 + - 0.5735059796 + - 5.72064e-05 + - - 2.1543055498 + - -0.0708925611 + - -2.98736e-05 + - - -0.3792922051 + - -1.1911365239 + - 0.8878744364 + - - -0.3792194878 + - -1.1911947375 + - -0.8877098236 + - - 0.3792194878 + - 1.1911947375 + - -0.8877098236 + - - 0.3792922051 + - 1.1911365239 + - 0.8878744364 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -187,7 +241,7 @@ label: 1,2-Dichloroethane molecular_weight: class: ScalarQuantity units: amu - value: 98.95916692400544 + value: 98.95745049635676 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index b7224f9fd8..a0e932b2c4 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -5,6 +5,40 @@ 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='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: 1.0528910778853242 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -1.46619e-05 + - 1.8711651 + - - 0.0 + - 6.96557e-05 + - 0.59079681 + - - -0.0 + - -6.96557e-05 + - -0.59079681 + - - 0.0 + - 1.46619e-05 + - -1.8711651 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -123,7 +157,7 @@ label: 1,2-Difluoroacetylene molecular_weight: class: ScalarQuantity units: amu - value: 62.018211534460576 + value: 62.01809232516105 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index eb7c85a92c..76939eb757 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 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: -107.61687551898827 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6822831678 + - -0.3129277602 + - 0.5060994647 + - - 1.4418513888 + - 0.1706576127 + - -0.5417962953 + - - -0.6822831678 + - 0.3129277602 + - 0.5060994647 + - - -1.4418513888 + - -0.1706576127 + - -0.5417962953 + - - 0.6065575932 + - -1.3979145456 + - 0.3984865947 + - - 1.1973091633 + - -0.071509099 + - 1.4410832747 + - - -0.6065575932 + - 1.3979145456 + - 0.3984865947 + - - -1.1973091633 + - 0.071509099 + - 1.4410832747 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -187,7 +241,7 @@ label: 1,2-Difluoroethane molecular_weight: class: ScalarQuantity units: amu - value: 66.04997202437958 + value: 66.04997668099283 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index 94e9930615..0e3732f895 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 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: -82.00424203299832 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9635549585 + - -0.1131896266 + - 0.0003270733 + - - 1.7107041751 + - 0.5163772499 + - -0.0006105534 + - - 0.643964622 + - -0.3962011873 + - 2.06827e-05 + - - -0.6439863627 + - 0.3964372289 + - 0.000161795 + - - -1.710590339 + - -0.5163140228 + - -0.0004866643 + - - -2.9635827058 + - 0.1129578467 + - 0.0002496491 + - - 3.0968826642 + - -0.7427935365 + - -0.8893326744 + - - 3.0970076507 + - -0.7397964058 + - 0.8920809348 + - - 3.7232945536 + - 0.6673815679 + - -0.0011016262 + - - 0.6804650014 + - -1.0427204636 + - 0.8880942943 + - - 0.6798764494 + - -1.0432426542 + - -0.8876973149 + - - -0.6801374085 + - 1.0436100541 + - -0.8874490346 + - - -0.6805192986 + - 1.0427903578 + - 0.8883530289 + - - -3.7231429137 + - -0.6677995324 + - -0.0008407572 + - - -3.0972108863 + - 0.7398621761 + - 0.8917668879 + - - -3.0971295725 + - 0.7421770501 + - -0.8896511971 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -315,7 +409,7 @@ label: 1,2-Dimethoxyethane molecular_weight: class: ScalarQuantity units: amu - value: 90.12100645352487 + value: 90.12107769970778 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index a55baead8f..a73a0e0ceb 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 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: -4.506609565758002 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7714337509 + - -0.4371873794 + - 0.1049312569 + - - 0.6775351951 + - 0.9321772503 + - -0.3462462285 + - - -0.677468367 + - 0.9321649177 + - 0.3462818893 + - - -1.7714378723 + - -0.4371421802 + - -0.1049671343 + - - 1.1472113899 + - -1.3837635341 + - -0.6059425412 + - - 1.2267388105 + - 1.8319740492 + - -0.0591774666 + - - 0.5589390586 + - 0.953434616 + - -1.4294297769 + - - -0.558900708 + - 0.9533790046 + - 1.4294698217 + - - -1.2266683904 + - 1.8319650858 + - 0.0592207811 + - - -1.1476551867 + - -1.3837692761 + - 0.6062192541 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -219,7 +283,7 @@ label: 1,2-Ethanedithiol molecular_weight: class: ScalarQuantity units: amu - value: 94.19904902266354 + value: 94.21411363223027 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index a25c92d970..50f4efda71 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 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: 64.91780847305286 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.232480305 + - 0.0224941424 + - -0.0 + - - 0.1150679638 + - -0.0061676855 + - 0.0 + - - 1.3814085289 + - -0.1484646496 + - -0.0 + - - -1.7996246942 + - 0.0257706653 + - -0.92666166 + - - -1.7996246942 + - 0.0257706653 + - 0.92666166 + - - 2.0152722625 + - 0.7412878255 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -156,7 +200,7 @@ label: 1,2-Propadienyl anion molecular_weight: class: ScalarQuantity units: amu - value: 39.05592359170969 + value: 39.055837677194994 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index 55ee880d14..9883391c16 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {7,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: 58.06898619522799 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.3038269635 + - 0.0002118292 + - 2.55168e-05 + - - 1.6769028678 + - 0.000218066 + - -3.35169e-05 + - - 0.7233269727 + - -1.4500114968 + - -1.27647e-05 + - - -0.8480976411 + - -0.6968795433 + - -3.546e-06 + - - -2.0476255007 + - -1.3982962553 + - 4.4659e-06 + - - -3.2386966415 + - -0.6953999874 + - 1.2086e-05 + - - -3.2385558403 + - 0.6958318656 + - 1.20923e-05 + - - -2.0472153836 + - 1.3979063096 + - 4.5137e-06 + - - -0.8481670272 + - 0.695764288 + - -3.5698e-06 + - - 0.7226179893 + - 1.4500284459 + - -1.28204e-05 + - - -2.0471684167 + - -2.4813961491 + - 4.6337e-06 + - - -4.1775664574 + - -1.2346423756 + - 1.80939e-05 + - - -4.176823092 + - 1.2363339091 + - 1.83819e-05 + - - -2.0460618428 + - 2.4811757034 + - 4.8331e-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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -283,7 +367,7 @@ label: 1,3-Benzodithiole-2-thione molecular_weight: class: ScalarQuantity units: amu - value: 184.30167722062384 + value: 184.32388088398386 multiplicity: 1 reference_data: CATCH: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index debc93dab3..9387180c33 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -11,13 +11,77 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 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: 28.008079287289817 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8352050224 + - -0.1108895889 + - -0.0 + - - 0.6094808443 + - 0.401339588 + - 0.0 + - - -0.609440151 + - -0.4012570896 + - -0.0 + - - -1.8352227199 + - 0.1108397157 + - 0.0 + - - 2.7152990913 + - 0.5196200985 + - 0.0 + - - 1.9975497507 + - -1.1836634734 + - -0.0 + - - 0.4773027583 + - 1.480576784 + - 0.0 + - - -0.4772583747 + - -1.4804949941 + - -0.0 + - - -2.7152324065 + - -0.5198106004 + - -0.0 + - - -1.9977987944 + - 1.1835764342 + - 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.831618431594514 + value: 56.83161843159449 class: ThermoData xyz_dict: coords: @@ -219,7 +283,7 @@ label: 1,3-Butadiene molecular_weight: class: ScalarQuantity units: amu - value: 54.09044503390576 + value: 54.09039241417589 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index 2ac802446d..5cf86bfd7f 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 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: 111.53254379665123 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.6323e-06 + - 1.887696275 + - - -0.0 + - -2.6155e-06 + - 0.688508235 + - - -0.0 + - -2.21845e-05 + - -0.688507245 + - - 0.0 + - 4.7377e-06 + - -1.887696525 + - - 0.0 + - 1.31293e-05 + - 2.952445275 + - - 0.0 + - 5.54507e-05 + - -2.952449715 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -155,7 +199,7 @@ label: 1,3-Butadiyne molecular_weight: class: ScalarQuantity units: amu - value: 50.05868454398676 + value: 50.0585080583441 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index 037d6ac197..36f9138b7f 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 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: 26.25079266507209 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2957674099 + - 0.0001123749 + - 0.0001287476 + - - 0.6735404352 + - 0.0001363408 + - -2.19285e-05 + - - -0.2788970347 + - -1.4557799278 + - -0.084605388 + - - -1.875356962 + - -0.6999909147 + - 0.2935140517 + - - -1.8757478193 + - 0.6995325675 + - -0.2931143256 + - - -0.2793135196 + - 1.455869791 + - 0.0842561809 + - - -2.6583838597 + - -1.3181931644 + - -0.1462118212 + - - -2.0086753763 + - -0.6751645653 + - 1.3757341899 + - - -2.6588510569 + - 1.3173676488 + - 0.1470063126 + - - -2.0096133194 + - 0.6746863096 + - -1.3752681145 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -219,7 +283,7 @@ label: 1,3-Dithiane-2-thione molecular_weight: class: ScalarQuantity units: amu - value: 136.25887292159658 + value: 136.28131500355568 multiplicity: 1 reference_data: CATCH: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index eef218cca3..5571f3e764 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {1,S} 13 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: -9.475549396130734 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.988754609 + - -0.6483111724 + - 0.1921352785 + - - -1.0127263666 + - 0.500048449 + - -0.8163632094 + - - -0.0018134955 + - 1.3439648503 + - -0.0520069585 + - - 1.0167079933 + - 0.5641939475 + - 0.7694116524 + - - 2.0713041508 + - -0.563639116 + - -0.1822851493 + - - -2.5761275658 + - 0.2685931353 + - 0.9712816204 + - - -0.5003040595 + - -0.1384993555 + - -1.538494782 + - - -1.6879817713 + - 1.1398413149 + - -1.3837030642 + - - -0.5353145804 + - 2.0231358246 + - 0.6222663193 + - - 0.5263388047 + - 1.9709694924 + - -0.7769629023 + - - 0.5307400551 + - -0.0038015067 + - 1.5616148676 + - - 1.707931995 + - 1.2585038489 + - 1.2486711368 + - - 1.2009156667 + - -1.5767816213 + - -0.2685241708 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -267,7 +346,7 @@ label: 1,3-Propanedithiol molecular_weight: class: ScalarQuantity units: amu - value: 108.22563034237986 + value: 108.24069728025322 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index cd9a746582..45a1130d92 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 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: 55.28228130909609 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.3763032539 + - -1.3101718736 + - 0.0 + - - -1.2485413626 + - -0.3107097392 + - -0.0 + - - -0.9465245607 + - 0.9809557798 + - -0.0 + - - 0.3551107344 + - 1.2365401159 + - -0.0 + - - 1.3227438806 + - 0.3291482143 + - 0.0 + - - 0.8933473954 + - -0.9258535234 + - 0.0 + - - -2.3025397368 + - -0.5725562546 + - -0.0 + - - 0.6558958603 + - 2.2802993196 + - -0.0 + - - 1.6477308108 + - -1.7071290282 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -134,7 +193,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.282451154468795 + value: 55.282451154468774 class: ThermoData xyz_dict: coords: @@ -203,7 +262,7 @@ label: 1,3,5-Triazine molecular_weight: class: ScalarQuantity units: amu - value: 81.07614834994725 + value: 81.07642006333114 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index e0f912beae..5d55f59181 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 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: -111.98291960316156 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2328983256 + - -0.512724793 + - -0.2616844665 + - - 1.051623028 + - 0.8043867325 + - 0.1773990666 + - - -0.1723120443 + - 1.3239976909 + - -0.2614868078 + - - -1.2224548381 + - 0.5085384419 + - 0.1773284228 + - - -1.0607121194 + - -0.8112925589 + - -0.2613991559 + - - 0.1708155238 + - -1.3128908861 + - 0.1774095165 + - - 1.8448026348 + - 1.4111116736 + - -0.252080342 + - - 1.0913182383 + - 0.8346546412 + - 1.2804781302 + - - -1.2689916729 + - 0.5280728668 + - 1.2803215474 + - - -2.1443537989 + - 0.8913718456 + - -0.2531807995 + - - 0.1774762103 + - -1.3623514862 + - 1.2804830393 + - - 0.3008528105 + - -2.3029079832 + - -0.2522801692 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -251,7 +325,7 @@ label: 1,3,5-Trioxane molecular_weight: class: ScalarQuantity units: amu - value: 90.0779453536991 + value: 90.077952338619 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index 98bf9eecc9..51ed16f22c 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 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: -13.760119040633786 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.5099109905 + - 0.5008440512 + - 0.3033476452 + - - -1.2360593752 + - 0.1658620706 + - -0.9446061305 + - - -0.3648248565 + - -1.0559318738 + - -0.6803767243 + - - 0.3651558047 + - -1.0698820261 + - 0.659320421 + - - 1.2370043131 + - 0.1458231322 + - 0.9485679752 + - - 2.5092693238 + - 0.5073210187 + - -0.2936090211 + - - -3.1712627244 + - -0.6566899693 + - 0.1786818035 + - - -1.7115698108 + - 0.0855649963 + - -1.9218719593 + - - -0.6330203316 + - 1.0759309231 + - -0.9688065571 + - - 0.3646403341 + - -1.1185364628 + - -1.4932189751 + - - -0.9816879534 + - -1.9572523712 + - -0.7472380636 + - - 0.9816958031 + - -1.9726143548 + - 0.7074337595 + - - -0.3641503069 + - -1.1489186294 + - 1.4708764243 + - - 0.6341918409 + - 1.0552722937 + - 0.9930517456 + - - 1.7137452778 + - 0.0444636031 + - 1.9232662583 + - - 3.1700292222 + - -0.6530889643 + - -0.195425671 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -315,7 +409,7 @@ label: 1,4-Butanedithiol molecular_weight: class: ScalarQuantity units: amu - value: 122.25221166209617 + value: 122.26728092827615 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index d6e4452ae9..629b263117 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {7,S} 12 H u0 p0 c0 {8,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: -71.4666745949692 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.7036820403 + - -2.21784e-05 + - 0.0 + - - 1.3609079497 + - -2.94003e-05 + - 0.0 + - - 0.6932571065 + - 1.2086873768 + - -0.0 + - - -0.6931690733 + - 1.2087124017 + - -0.0 + - - -1.3609079497 + - 2.94003e-05 + - -0.0 + - - -2.7036820403 + - 2.21784e-05 + - -0.0 + - - -0.6932571065 + - -1.2086873768 + - 0.0 + - - 0.6931690733 + - -1.2087124017 + - 0.0 + - - 1.2563329384 + - 2.1326569337 + - -0.0 + - - -1.2561779107 + - 2.1327247837 + - -0.0 + - - -1.2563329384 + - -2.1326569337 + - 0.0 + - - 1.2561779107 + - -2.1327247837 + - 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -251,7 +325,7 @@ label: 1,4-Difluorobenzene molecular_weight: class: ScalarQuantity units: amu - value: 114.09277632340684 + value: 114.09254256142104 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index c1ac10b173..74b37164cb 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -15,13 +15,97 @@ adjacency_list: | 13 H u0 p0 c0 {6,S} 14 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: -75.07266976870677 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 9.52154e-05 + - -1.3752432655 + - -0.2906021927 + - - -1.1624043732 + - -0.733647315 + - 0.191429177 + - - -1.1624937775 + - 0.7335027156 + - -0.191418844 + - - -8.06329e-05 + - 1.3752690777 + - 0.2905954333 + - - 1.1624089943 + - 0.733637349 + - -0.1914410901 + - - 1.1625032822 + - -0.7335004167 + - 0.1914515414 + - - -1.2164020218 + - -0.8284682397 + - 1.285739301 + - - -2.0180733192 + - -1.2491506342 + - -0.2474663892 + - - -1.2164799292 + - 0.828246175 + - -1.285731594 + - - -2.0182525013 + - 1.2489036904 + - 0.2474166942 + - - 1.2162933576 + - 0.8283477582 + - -1.285760004 + - - 2.0180848642 + - 1.24918279 + - 0.2473642744 + - - 1.2164047638 + - -0.8282755318 + - 1.2857611606 + - - 2.0182233716 + - -1.2489465026 + - -0.2473940739 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.8353372879982 + value: -45.83533728799816 class: ThermoData xyz_dict: coords: @@ -283,7 +367,7 @@ label: 1,4-Dioxane molecular_weight: class: ScalarQuantity units: amu - value: 88.10512620856537 + value: 88.1051355217919 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index 6137b8e947..3729d1d114 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 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: 21.73445012424914 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8528543933 + - -0.5976533818 + - -0.0201881191 + - - 1.9211258762 + - 0.3310715706 + - 0.1283128514 + - - 0.5690544436 + - 0.3013224577 + - -0.5142125823 + - - -0.5690627599 + - 0.3013777137 + - 0.514313799 + - - -1.921037876 + - 0.3310059317 + - -0.1284006449 + - - -2.8528668096 + - -0.5976015331 + - 0.0201906953 + - - 2.6890234652 + - -1.4665285874 + - -0.6495899012 + - - 3.8125628037 + - -0.5252130516 + - 0.476911571 + - - 2.1256798397 + - 1.1849641335 + - 0.7719594795 + - - 0.4581502228 + - 1.1774667496 + - -1.1636135901 + - - 0.4820925289 + - -0.5794048704 + - -1.1560563934 + - - -0.4822529655 + - -0.5792717892 + - 1.1562784935 + - - -0.4583424732 + - 1.1776294152 + - 1.1635924263 + - - -2.1255054456 + - 1.1847186266 + - -0.772318658 + - - -3.8124905253 + - -0.5251399897 + - -0.4770873951 + - - -2.6893210565 + - -1.4663571895 + - 0.6498279708 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -315,7 +409,7 @@ label: 1,5-Hexadiene molecular_weight: class: ScalarQuantity units: amu - value: 82.14360767333838 + value: 82.14355971022177 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index 765bf3528f..36ad31e898 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 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: 47.75566591601436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.431338489 + - -1.0980001595 + - -0.0 + - - -1.1133270378 + - 0.0242831052 + - -0.0 + - - -0.3601249159 + - 1.1530948017 + - -0.0 + - - 0.8637751734 + - 0.6820599583 + - 0.0 + - - 0.8366227081 + - -0.6575736724 + - 0.0 + - - -2.1923518763 + - 0.0316599145 + - -0.0 + - - 1.7752915175 + - 1.2594142311 + - 0.0 + - - 1.5982564238 + - -1.3117793154 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -187,7 +241,7 @@ label: 1H-1,2,4-Triazole molecular_weight: class: ScalarQuantity units: amu - value: 69.06544727519042 + value: 69.0657785932241 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index 27a8aef0d5..e0d2a83d20 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 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: 33.33160709647649 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.9924762602 + - 0.5169629815 + - -0.0 + - - -0.1066511929 + - 1.2199842357 + - 0.0 + - - -1.1254387074 + - 0.3022639047 + - 0.0 + - - -0.6266033429 + - -0.965068951 + - 0.0 + - - 0.7362395633 + - -0.8146696071 + - -0.0 + - - 1.9959744899 + - 0.9145873933 + - -0.0 + - - -2.1602452794 + - 0.6070716086 + - 0.0 + - - -1.1014251104 + - -1.9315917277 + - 0.0 + - - 1.4159720477 + - -1.5522172851 + - -0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -203,7 +262,7 @@ label: 1H-Imidazole molecular_weight: class: ScalarQuantity units: amu - value: 68.07734688634781 + value: 68.07753035691036 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index 315870f7ae..4463c945d3 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {1,S} 9 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: 44.30540616806597 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0035347628 + - 0.3982866838 + - -0.0 + - - -0.0679571967 + - 1.1937992872 + - -0.0 + - - -1.0961870049 + - 0.3646511539 + - -0.0 + - - -0.6804970174 + - -0.9802568895 + - 0.0 + - - 0.6896535801 + - -0.9124006428 + - 0.0 + - - 1.917463437 + - 0.8117952431 + - -0.0 + - - -2.1008270611 + - 0.7592888923 + - -0.0 + - - -1.2901922132 + - -1.8679494763 + - 0.0 + - - 1.4466955281 + - -1.6796981857 + - 0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -203,7 +262,7 @@ label: 1H-Pyrazole molecular_weight: class: ScalarQuantity units: amu - value: 68.07734688634781 + value: 68.07753035691036 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index 4676fbe804..b38003e10a 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -16,6 +16,95 @@ 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: -21.74040552638476 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9394374619 + - -1.496161021 + - 0.2504421376 + - - -0.7140764517 + - -0.1231900474 + - -0.3671863351 + - - -1.9056043364 + - 0.7977656373 + - -0.1360830376 + - - 0.7533840956 + - 0.7204711606 + - 0.2940708319 + - - 2.0706018911 + - -0.365335748 + - -0.2668048789 + - - -0.1039072594 + - -2.1721140164 + - 0.0637497141 + - - -1.0754453594 + - -1.4125653433 + - 1.3308180836 + - - -1.8354893762 + - -1.9566995287 + - -0.1743733485 + - - -0.5556487345 + - -0.2322944465 + - -1.4446851181 + - - -2.0686655565 + - 0.9603657932 + - 0.9321393354 + - - -1.7568827844 + - 1.7692714453 + - -0.6092501039 + - - -2.811838515 + - 0.3499606843 + - -0.5492680161 + - - 3.0101483711 + - 0.1359901061 + - -0.0371266395 + - - 2.0577239132 + - -1.32665378 + - 0.2459364976 + - - 2.0169579252 + - -0.5212724101 + - -1.3452810311 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -299,7 +388,7 @@ label: 2-(Methylthio)propane molecular_weight: class: ScalarQuantity units: amu - value: 90.18720859296047 + value: 90.19477884914193 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/2-Bromoethanol.yml b/input/reference_sets/main/2-Bromoethanol.yml index ca84b60861..6e32abf718 100644 --- a/input/reference_sets/main/2-Bromoethanol.yml +++ b/input/reference_sets/main/2-Bromoethanol.yml @@ -203,7 +203,7 @@ label: 2-Bromoethanol molecular_weight: class: ScalarQuantity units: amu - value: 124.96450739621724 + value: 124.9645430193087 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index ef8463d866..a0d5683b64 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 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: -23.67831812824899 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2149968173 + - 1.554142574 + - 0.0146465545 + - - 0.2395418884 + - 0.4324075629 + - 0.342357558 + - - 0.9661585933 + - -1.2056863577 + - 0.0062052574 + - - -1.1153030815 + - 0.6371798412 + - -0.3359789777 + - - -2.2073204493 + - -0.3182940549 + - 0.1194700541 + - - 2.1709719262 + - 1.4069447965 + - 0.5166738147 + - - 1.4021108791 + - 1.6025698431 + - -1.0613374618 + - - 0.8046264307 + - 2.51855585 + - 0.3254838333 + - - 0.0852875786 + - 0.4029095453 + - 1.4261758211 + - - 1.1637475436 + - -1.0187156261 + - -1.3059473648 + - - -0.9796524313 + - 0.5636455469 + - -1.4207321031 + - - -1.428177073 + - 1.6685111779 + - -0.138442911 + - - -2.3830588275 + - -0.2282528008 + - 1.1945384965 + - - -1.9374878303 + - -1.3542668264 + - -0.0892220476 + - - -3.148396739 + - -0.1035353222 + - -0.3894453297 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -299,7 +388,7 @@ label: 2-Butanethiol molecular_weight: class: ScalarQuantity units: amu - value: 90.18720859296047 + value: 90.19477884914193 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 3391d2352b..b45fe03631 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 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: 37.160081932587495 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0581818792 + - 1.98114e-05 + - -9.60632e-05 + - - -0.5992377095 + - -4.68508e-05 + - -8.41408e-05 + - - 0.5992222305 + - -3.96725e-05 + - -8.30208e-05 + - - 2.058180251 + - 2.04593e-05 + - -0.0001046569 + - - -2.4471142414 + - -0.8740727673 + - -0.5248007708 + - - -2.446788428 + - 0.8922486851 + - -0.493600992 + - - -2.4465013539 + - -0.0180003297 + - 1.0194745642 + - - 2.4470873126 + - -0.8643217696 + - -0.5407392682 + - - 2.4465036624 + - -0.0367077644 + - 1.0189599154 + - - 2.4469156915 + - 0.9011314616 + - -0.4770861585 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -219,7 +283,7 @@ label: 2-Butyne molecular_weight: class: ScalarQuantity units: amu - value: 54.09044503390576 + value: 54.09039241417589 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index 7fe4aefc57..e3ce9c09b8 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -7,6 +7,50 @@ 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='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: 129.89121297573678 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 7.00281e-05 + - -5.00437e-05 + - 3.1258322216 + - - -3.19528e-05 + - 0.0002368923 + - 1.9760789416 + - - -7.93931e-05 + - 5.57158e-05 + - 0.5996834416 + - - -2.7116e-05 + - -0.0002975016 + - -0.5996807084 + - - 1.43881e-05 + - -0.0002606127 + - -1.9760795784 + - - 3.6321e-05 + - 0.0002776204 + - -3.1258340184 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index 37ce3ca5f6..26a9ab291c 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -15,6 +15,90 @@ 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: -40.28318008548144 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3267423473 + - 1.4529158632 + - -0.0060512499 + - - 0.2675961881 + - 0.4314826607 + - 0.3551403135 + - - 0.8726694702 + - -1.2162378302 + - -0.0698718462 + - - -1.0662168794 + - 0.6927739424 + - -0.3263833053 + - - -2.1966764637 + - -0.2211716719 + - 0.1200967363 + - - 1.5001821852 + - 1.4633904751 + - -1.0835199121 + - - 2.2706824044 + - 1.2356762555 + - 0.4924248778 + - - 0.9957053693 + - 2.4483838894 + - 0.2998151525 + - - 0.1300148927 + - 0.3965684405 + - 1.4372379642 + - - -0.924675294 + - 0.623473984 + - -1.4090679644 + - - -1.329444571 + - 1.7344686976 + - -0.1122037399 + - - -2.3599172059 + - -0.1469462283 + - 1.1981143585 + - - -3.1297154756 + - 0.0480018233 + - -0.3769231723 + - - -1.9768844526 + - -1.2629789909 + - -0.114871146 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -283,7 +367,7 @@ label: 2-Chlorobutane molecular_weight: class: ScalarQuantity units: amu - value: 92.56726754363142 + value: 92.56644728120516 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index a0f754d1da..ef0fc73f25 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -10,13 +10,72 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 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: -63.6176065081049 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3988270749 + - -0.2922259877 + - -0.0645393056 + - - 0.1001079116 + - 0.8916729039 + - 0.2837561698 + - - -1.2075747208 + - 0.4485773797 + - -0.3357735223 + - - -1.6875811404 + - -0.7548532684 + - 0.2058609491 + - - 0.4256794016 + - 1.8495450188 + - -0.118588501 + - - 0.017950677 + - 0.9534128272 + - 1.367398666 + - - -1.9614492757 + - 1.2096815305 + - -0.119790851 + - - -1.0956446889 + - 0.3841224292 + - -1.4252026895 + - - -1.021146409 + - -1.4315955699 + - 0.0585680926 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.400162794041 + value: -49.40016279404096 class: ThermoData xyz_dict: coords: @@ -203,7 +262,7 @@ label: 2-Chloroethanol molecular_weight: class: ScalarQuantity units: amu - value: 80.51350536904884 + value: 80.51268045000933 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index eaae55d656..2641dc60c5 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 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: -5.582389301798588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.23038056 + - -0.2718139558 + - 0.0115038053 + - - -0.0102995933 + - 0.5347578794 + - -0.0282393925 + - - -1.1872244325 + - -0.2533436504 + - -0.046144042 + - - 1.2670986328 + - -1.2183937383 + - -0.5128981306 + - - 2.1448072896 + - 0.1351751298 + - 0.4221645055 + - - -0.0544913375 + - 1.1336285195 + - -0.9480323865 + - - -0.0267273163 + - 1.2505613032 + - 0.8054953 + - - -1.1533776085 + - -0.8518855522 + - 0.70283657 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -124,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.135799002224744 + value: -3.135799002224742 class: ThermoData xyz_dict: coords: @@ -188,7 +242,7 @@ label: 2-Hydroxyethyl molecular_weight: class: ScalarQuantity units: amu - value: 45.060503226762435 + value: 45.06053884985389 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index 56f57dcea5..1c21dfe31e 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -16,13 +16,102 @@ 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: -59.317789438203455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6344497334 + - -1.4407915606 + - -0.0996525952 + - - -0.4178066649 + - 0.0084379312 + - 0.3159582209 + - - 0.6934166459 + - 0.5897787127 + - -0.3432718145 + - - 1.9429257681 + - 0.1172183001 + - 0.0809662704 + - - -1.6160685384 + - 0.8762365346 + - -0.0140374573 + - - -0.7792213359 + - -1.5014978324 + - -1.1806901178 + - - 0.2115152371 + - -2.0744002264 + - 0.1702022625 + - - -1.5205568819 + - -1.8482020072 + - 0.3904915515 + - - -0.2348980321 + - 0.0445754034 + - 1.4019282501 + - - 2.0503144303 + - 0.1916107976 + - 1.1718763343 + - - 2.7011192438 + - 0.7435127518 + - -0.3880031735 + - - 2.123121686 + - -0.9232897814 + - -0.2145062864 + - - -2.5102298229 + - 0.508341443 + - 0.4917580561 + - - -1.7991283137 + - 0.8680205482 + - -1.0905747921 + - - -1.4369743662 + - 1.9064919702 + - 0.2942857983 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.116400198770016 + value: -40.11640019876997 class: ThermoData xyz_dict: coords: @@ -299,7 +388,7 @@ label: 2-Methoxypropane molecular_weight: class: ScalarQuantity units: amu - value: 74.12160598867482 + value: 74.12167723485774 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index 31f77b59b9..23a49a6027 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 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: -27.780592000289268 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.989143342 + - -1.3469815989 + - 0.0777796384 + - - 1.4529565149 + - -0.0552638533 + - -0.5263262179 + - - 0.560482717 + - 0.7671784629 + - 0.4051161917 + - - 0.1347930962 + - 2.0710349401 + - -0.2605670771 + - - -0.6422135023 + - -0.0147850456 + - 0.9434122397 + - - -1.8230726564 + - -0.6355305313 + - -0.2890133436 + - - 1.1928582292 + - -2.0639232888 + - 0.2922060656 + - - 2.5195952855 + - -1.1565830024 + - 1.0144826122 + - - 2.6871079608 + - -1.8363727753 + - -0.6033841672 + - - 0.9002233409 + - -0.2744041275 + - -1.4460628319 + - - 2.2940974644 + - 0.5756508634 + - -0.828567992 + - - 1.157801573 + - 1.0185339607 + - 1.2922341026 + - - -0.44586185 + - 2.6958297733 + - 0.4220461743 + - - -0.4827974814 + - 1.8742798448 + - -1.1396185356 + - - 1.0059120299 + - 2.6456529483 + - -0.5815213042 + - - -1.2433705508 + - 0.6350056314 + - 1.5825321953 + - - -0.3227292883 + - -0.8507144019 + - 1.5651248635 + - - -1.0646472171 + - -1.6215643568 + - -0.7817463342 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -347,7 +451,7 @@ label: 2-Methyl-1-butanethiol molecular_weight: class: ScalarQuantity units: amu - value: 104.21378991267679 + value: 104.22136249716486 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 7a03a78d57..0ded8611a7 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -17,13 +17,107 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 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: -21.918670658182634 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7195635031 + - -0.7844798037 + - 0.0054699393 + - - -0.4606295285 + - 0.00417652 + - -0.3402284621 + - - -0.5870766256 + - 1.4565186049 + - 0.106366128 + - - 0.76998334 + - -0.6797904505 + - 0.2694837901 + - - 2.0723523111 + - -0.1192963748 + - -0.0524841252 + - - -1.6509597385 + - -1.8181701345 + - -0.3413948594 + - - -2.6069332925 + - -0.3379422546 + - -0.447726797 + - - -1.8776993187 + - -0.8073566333 + - 1.0879951683 + - - -0.3366597259 + - -0.0090636616 + - -1.4313508995 + - - -1.4641845468 + - 1.9304119155 + - -0.3390595485 + - - -0.6933814278 + - 1.5193999142 + - 1.1941104459 + - - 0.2837988055 + - 2.0494311278 + - -0.1809793082 + - - 0.7743214261 + - -1.7307113328 + - -0.0366316968 + - - 0.6674962171 + - -0.6839659427 + - 1.360776172 + - - 2.1703209305 + - 0.8193523157 + - 0.308787144 + - - 2.2111323963 + - -0.0748599142 + - -1.0536853169 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - H + - 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: -6.3315454991330276 + value: -6.331545499133023 class: ThermoData xyz_dict: coords: @@ -315,7 +409,7 @@ label: 2-Methyl-1-propanamine molecular_weight: class: ScalarQuantity units: amu - value: 73.13688723238369 + value: 73.13710865434435 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index eba5a4b735..4ee2ce24d5 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 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: -23.380012848319765 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0082100051 + - -1.4572323427 + - -0.0950550098 + - - -0.8779932714 + - -0.0003945355 + - 0.3338298638 + - - -2.1557332144 + - 0.774983667 + - 0.0194721404 + - - 0.3107273866 + - 0.6934727952 + - -0.3311808173 + - - 1.9529572965 + - 0.0713501915 + - 0.1166712065 + - - -1.8848596111 + - -1.9191300174 + - 0.3628534998 + - - -1.1227788179 + - -1.5342116017 + - -1.1811106717 + - - -0.1366913613 + - -2.0445079844 + - 0.1982917524 + - - -0.711316317 + - 0.0261632593 + - 1.4160302249 + - - -3.019694712 + - 0.320510172 + - 0.5081135842 + - - -2.0882774213 + - 1.8120894911 + - 0.3556187226 + - - -2.351876345 + - 0.7841984991 + - -1.0568207765 + - - 0.3369888037 + - 1.7448138201 + - -0.0360918852 + - - 0.2069315082 + - 0.6747422982 + - -1.4187824384 + - - 1.9115121547 + - -1.0712485047 + - -0.5772383789 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -299,7 +388,7 @@ label: 2-Methyl-1-propanethiol molecular_weight: class: ScalarQuantity units: amu - value: 90.18720859296047 + value: 90.19477884914193 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index a64eb64842..4e09ddddb1 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 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: -66.84994967468103 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.693057773 + - 0.8023111953 + - 0.0076244868 + - - -0.4475481034 + - -0.0068018314 + - -0.3380273506 + - - -0.5720166627 + - -1.4525326201 + - 0.129407323 + - - 0.784393379 + - 0.6588150783 + - 0.2524756666 + - - 1.9395829517 + - -0.0363240551 + - -0.1802483016 + - - -1.625291472 + - 1.8273510617 + - -0.3642651539 + - - -2.5849572366 + - 0.3487632822 + - -0.4283930366 + - - -1.8432474288 + - 0.8474054574 + - 1.0905005081 + - - -0.3186558651 + - -0.0041786227 + - -1.4263056766 + - - 0.3240324125 + - -2.0221047452 + - -0.1161396658 + - - -0.714427003 + - -1.4963589366 + - 1.2138372551 + - - -1.4296086076 + - -1.9408984096 + - -0.3381706906 + - - 0.7107612495 + - 0.6468370786 + - 1.3503022031 + - - 0.8225329219 + - 1.7086032436 + - -0.0681991484 + - - 2.7115723759 + - 0.3644220987 + - 0.2199390636 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -299,7 +388,7 @@ label: 2-Methyl-1-propanol molecular_weight: class: ScalarQuantity units: amu - value: 74.12160598867482 + value: 74.12167723485774 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index d8dfdd7b16..cf2d43c325 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 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: -19.139238202508576 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4710695904 + - -1.5161031276 + - -0.2044134356 + - - -0.4304807186 + - -0.0063868704 + - 0.0287903431 + - - -0.4906273968 + - 0.2226145737 + - 1.4719527107 + - - -1.6451110501 + - 0.6516091555 + - -0.6150801922 + - - 0.8483764437 + - 0.5883752981 + - -0.5931613849 + - - 2.0523419514 + - 0.0417126523 + - 0.0216842352 + - - -1.3996579038 + - -1.9284261006 + - 0.1912487806 + - - 0.3536839534 + - -2.0125505349 + - 0.312006194 + - - -0.4061993652 + - -1.7551126397 + - -1.269400044 + - - 0.4067451548 + - -0.0302092865 + - 1.8726088539 + - - -0.621379625 + - 1.2099726845 + - 1.6598665315 + - - -1.6317395001 + - 1.7348883547 + - -0.4621312104 + - - -2.5626167362 + - 0.2590540316 + - -0.1744706471 + - - -1.6714654679 + - 0.4661700853 + - -1.6910097875 + - - 0.8176917685 + - 0.4480730441 + - -1.6838604124 + - - 0.8399749407 + - 1.6673313813 + - -0.4114746579 + - - 2.2866533713 + - -0.8611878643 + - -0.3671570866 + - - 2.8460170199 + - 0.6467395292 + - -0.1284971184 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -347,7 +451,7 @@ label: 2-Methyl-1,2-propanediamine molecular_weight: class: ScalarQuantity units: amu - value: 88.15156894094262 + value: 88.151940538681 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index 27d798ca9c..3db73586e6 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 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: -29.260639212403532 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7965391071 + - 0.9365892622 + - 1.2570849005 + - - 0.6630309559 + - 0.0808283104 + - -4.74771e-05 + - - -0.9161619547 + - -0.850262984 + - 0.0003823634 + - - -2.1660116672 + - 0.4408149392 + - 0.0001771481 + - - 1.7398545083 + - -1.0047861101 + - -0.0058404259 + - - 0.7908191554 + - 0.9447499824 + - -1.2521803017 + - - 1.7716239631 + - 1.4320956002 + - 1.2681893205 + - - 0.0350887489 + - 1.7173908727 + - 1.2995680817 + - - 0.7109582593 + - 0.3261822694 + - 2.1571227238 + - - -3.1265971677 + - -0.0737430272 + - 0.0046774669 + - - -2.1158173843 + - 1.0605073914 + - -0.894746492 + - - -2.1106882235 + - 1.0662549311 + - 0.8907886059 + - - 2.7295686078 + - -0.5415081662 + - -0.0018231418 + - - 1.6602813889 + - -1.6445865706 + - 0.8751417154 + - - 1.6622645016 + - -1.6336691185 + - -0.8947483775 + - - 0.0332299478 + - 1.7298391453 + - -1.2820745473 + - - 1.7683824979 + - 1.4351926681 + - -1.2676764254 + - - 0.6949037781 + - 0.3410734445 + - -2.1556998071 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -347,7 +451,7 @@ label: 2-Methyl-2-(methylthio)propane molecular_weight: class: ScalarQuantity units: amu - value: 104.21378991267679 + value: 104.22136249716486 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index 4a80f52e72..1bd3d6f35c 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -19,13 +19,117 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 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: -30.794040072498348 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1280307435 + - -0.8393166628 + - -1.4519935909 + - - -0.2429591837 + - -0.3866813949 + - 0.0035170478 + - - -0.9401831326 + - 1.3122294466 + - -0.0678419444 + - - -1.2047291697 + - -1.3048362489 + - 0.7540257776 + - - 1.1238199531 + - -0.3987939534 + - 0.708014929 + - - 2.2409096022 + - 0.3876744485 + - 0.038018372 + - - 0.476045356 + - -0.1532944186 + - -2.0467669119 + - - 0.3406648921 + - -1.825911128 + - -1.493287736 + - - -1.1133300833 + - -0.9098892635 + - -1.915533825 + - - -1.0752550895 + - 1.4872743786 + - 1.2530379819 + - - -0.8321507034 + - -2.3333865922 + - 0.7343494328 + - - -2.1959133937 + - -1.2877467161 + - 0.2999157165 + - - -1.3037529393 + - -1.0060827479 + - 1.7999633752 + - - 1.4270173813 + - -1.4484797554 + - 0.801928477 + - - 0.9829854624 + - -0.0343016181 + - 1.7305349097 + - - 1.9519698501 + - 1.4281402795 + - -0.1186847389 + - - 2.5132961375 + - -0.0372989613 + - -0.9296907958 + - - 3.1372904999 + - 0.3770282664 + - 0.6602100112 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.9663521242513207 + value: -0.9663521242513203 class: ThermoData xyz_dict: coords: @@ -347,7 +451,7 @@ label: 2-Methyl-2-butanethiol molecular_weight: class: ScalarQuantity units: amu - value: 104.21378991267679 + value: 104.22136249716486 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index d3ef04d52d..f11da641d2 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 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: -27.168782746963135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2487749959 + - -0.8004896158 + - 0.3539920677 + - - 3.34145e-05 + - -0.0044964851 + - -0.0171466764 + - - -0.000112738 + - 0.1599034169 + - -1.4748362079 + - - -0.0026132072 + - 1.3396968576 + - 0.7211388514 + - - 1.2516967432 + - -0.7958742096 + - 0.3542922164 + - - -1.2533080318 + - -1.7607893454 + - -0.1634120413 + - - -2.1543645261 + - -0.2576328622 + - 0.0687295299 + - - -1.2938129215 + - -0.9805296407 + - 1.4300741603 + - - -0.8147629217 + - 0.6844078512 + - -1.7704430923 + - - 0.8126288636 + - 0.6874408708 + - -1.7702970117 + - - -0.8876624973 + - 1.9245552698 + - 0.4564777574 + - - 0.8802625135 + - 1.9279645397 + - 0.4567922021 + - - -0.00257858 + - 1.2039915241 + - 1.8057255617 + - - 1.2599307541 + - -1.7561552578 + - -0.1631319704 + - - 2.1553964123 + - -0.2497494473 + - 0.0693116424 + - - 1.2970083733 + - -0.9758467027 + - 1.4303679628 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -211,7 +305,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.23513901413774 + value: -27.235139014137733 class: ThermoData xyz_dict: coords: @@ -315,7 +409,7 @@ label: 2-Methyl-2-propanamine molecular_weight: class: ScalarQuantity units: amu - value: 73.13688723238369 + value: 73.13710865434435 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index 6478ceaf50..95ab4461f5 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 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: -26.542532653068868 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8392619263 + - 0.7190244059 + - 1.2548131127 + - - 0.3425358414 + - 0.0057164017 + - 3.6648e-05 + - - -1.4923787305 + - -0.0733272538 + - 0.000170826 + - - 0.8390314725 + - 0.7192819905 + - -1.2546733173 + - - 0.807704365 + - -1.4502193177 + - -0.0002773677 + - - 0.5028503619 + - 1.7577307658 + - 1.2778200597 + - - 0.474908895 + - 0.2255824458 + - 2.1564425549 + - - 1.9331461711 + - 0.7208916552 + - 1.2777003141 + - - -1.7142254349 + - 1.2472270086 + - -0.0013647727 + - - 0.4746134861 + - 0.2259022404 + - -2.156307432 + - - 0.5024688188 + - 1.7579322583 + - -1.2775347617 + - - 1.9329100726 + - 0.7212715798 + - -1.2777320907 + - - 0.4503454641 + - -1.9796838819 + - 0.8848624109 + - - 1.8997541754 + - -1.4870822619 + - -0.000492554 + - - 0.4500860464 + - -1.9793566319 + - -0.8855213988 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -299,7 +388,7 @@ label: 2-Methyl-2-propanethiol molecular_weight: class: ScalarQuantity units: amu - value: 90.18720859296047 + value: 90.19477884914193 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index 92a77228d9..af139f37ca 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -11,13 +11,77 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 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: 73.87063163260551 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9936446445 + - 0.0371986686 + - 5.07409e-05 + - - 0.5492410727 + - 0.0176212973 + - -9.64144e-05 + - - -0.1906250689 + - 1.1049069825 + - -3.18112e-05 + - - -1.4064016459 + - 0.5921693545 + - 5.2064e-05 + - - -1.395355551 + - -0.7511007232 + - 2.40253e-05 + - - -0.1419313904 + - -1.0954328773 + - -1.82764e-05 + - - 2.3509322763 + - 0.5485608179 + - 0.8916563217 + - - 2.3508507662 + - 0.5525646304 + - -0.8892580964 + - - 2.3300663702 + - -0.995800988 + - -0.002223698 + - - -2.3046108415 + - 1.1865046466 + - 6.59805e-05 + isotopes: + - 12 + - 14 + - 14 + - 12 + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - N + - C + - N + - N + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 68.64112660093242 + value: 68.64112660093241 class: ThermoData xyz_dict: coords: @@ -219,7 +283,7 @@ label: 2-Methyl-2H-tetrazole molecular_weight: class: ScalarQuantity units: amu - value: 84.08012898374936 + value: 84.08061047756075 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index d9048c1b50..82abd9efb6 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 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: -65.8867761434456 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.391160937 + - -1.1899950736 + - 0.3077292044 + - - 0.6135646178 + - 0.1148818824 + - 0.4510264599 + - - 1.3062260073 + - 1.264100131 + - -0.2796110332 + - - -0.786443173 + - -0.0628351878 + - -0.1238254986 + - - -1.8133852964 + - 0.2171939563 + - 0.7207738982 + - - -0.9733483272 + - -0.4278398164 + - -1.2652356848 + - - 0.9088906224 + - -2.0050352995 + - 0.8508339664 + - - 1.4495070298 + - -1.4748256981 + - -0.743605794 + - - 2.4052887081 + - -1.074797398 + - 0.6949462674 + - - 0.53467997 + - 0.3672281612 + - 1.513985033 + - - 0.759769608 + - 2.2022429034 + - -0.1630364367 + - - 1.371611688 + - 1.0421322591 + - -1.3459093556 + - - 2.3168637694 + - 1.4081622261 + - 0.1069369611 + - - -1.6601303225 + - 0.5385541315 + - 1.6568069589 + - - -2.7530477155 + - 0.1417890392 + - 0.373595796 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -299,7 +388,7 @@ label: 2-Methylpropanamide molecular_weight: class: ScalarQuantity units: amu - value: 87.12040745227424 + value: 87.1205669412785 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index 2a7e641dc9..37f003afb0 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 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: 19.66487075600528 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.264558655 + - 0.1058117142 + - -9.19308e-05 + - - 0.7736101956 + - 0.218665173 + - -4.8632e-06 + - - -0.2296163759 + - -1.1757519326 + - 8.78878e-05 + - - -1.6611795777 + - -0.2432700611 + - -0.0001712882 + - - -1.3845687342 + - 1.0857297665 + - 1.41833e-05 + - - 0.013736082 + - 1.3483823696 + - 9.92699e-05 + - - 2.7096672719 + - 1.1007055104 + - 0.000287435 + - - 2.6283151684 + - -0.4249238966 + - -0.8821636732 + - - 2.6283567044 + - -0.4256290652 + - 0.8815348061 + - - -2.6260815324 + - -0.7256577406 + - -0.000306418 + - - -2.1459941295 + - 1.8535929766 + - 1.75076e-05 + - - 0.4426588065 + - 2.3420293644 + - 0.0001519115 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -251,7 +325,7 @@ label: 2-Methylthiophene molecular_weight: class: ScalarQuantity units: amu - value: 98.16614917779829 + value: 98.17353596341718 multiplicity: 1 reference_data: CATCH: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index d5dabd254c..8d8e8cb316 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 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: -18.69672776156566 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0860281071 + - 1.2641393403 + - -0.110942399 + - - 0.3996697346 + - 5.67995e-05 + - 0.3877595576 + - - 1.0854883245 + - -1.2644372174 + - -0.1106383337 + - - -1.3848837185 + - 0.0002966172 + - 0.0180514113 + - - 0.6005010198 + - 2.1586002325 + - 0.2785395085 + - - 1.0598810465 + - 1.3129293596 + - -1.2026300329 + - - 2.1346810054 + - 1.2752915734 + - 0.1983115822 + - - 0.4114590148 + - 0.0002034716 + - 1.4815206826 + - - 0.5996049798 + - -2.1585791089 + - 0.2791295992 + - - 1.0592225931 + - -1.3135463324 + - -1.2023159137 + - - 2.1341595545 + - -1.2759710248 + - 0.198524087 + - - -1.2684867152 + - -0.0022275806 + - -1.3169750426 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -251,7 +325,7 @@ label: 2-Propanethiol molecular_weight: class: ScalarQuantity units: amu - value: 76.16062727324416 + value: 76.16819520111898 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index 3f087e02e1..9a06ca2f4a 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -13,13 +13,87 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 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: -64.4350331175716 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1844590732 + - -0.7875511658 + - 0.1020940185 + - - 0.0022862181 + - 0.0424756626 + - -0.3619483744 + - - -0.0596151793 + - 1.3629132465 + - 0.1628008291 + - - 1.3262463084 + - -0.5391036172 + - 0.0889147335 + - - -1.1999873963 + - -0.8469603652 + - 1.1926273951 + - - -2.1275631217 + - -0.3459564146 + - -0.2309575808 + - - -1.1339497181 + - -1.8009604884 + - -0.3016446835 + - - -0.0057836379 + - 0.0893920513 + - -1.460734084 + - - -0.8968826135 + - 1.755051564 + - -0.0910116719 + - - 1.4656938233 + - -1.5420276616 + - -0.3184317865 + - - 1.3598889759 + - -0.5973835165 + - 1.1789804022 + - - 2.1510644024 + - 0.0906135813 + - -0.2455968893 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.147780911416675 + value: -45.14778091141663 class: ThermoData xyz_dict: coords: @@ -251,7 +325,7 @@ label: 2-Propanol molecular_weight: class: ScalarQuantity units: amu - value: 60.095024668958494 + value: 60.09509358683479 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/2-Propynyl.yml b/input/reference_sets/main/2-Propynyl.yml index 3ede744b89..5dc8c040b2 100644 --- a/input/reference_sets/main/2-Propynyl.yml +++ b/input/reference_sets/main/2-Propynyl.yml @@ -68,7 +68,7 @@ label: 2-Propynyl molecular_weight: class: ScalarQuantity units: amu - value: 39.05592359170969 + value: 39.055837677194994 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/2-Propynylidyne.yml b/input/reference_sets/main/2-Propynylidyne.yml index 632f0136eb..dbf6344840 100644 --- a/input/reference_sets/main/2-Propynylidyne.yml +++ b/input/reference_sets/main/2-Propynylidyne.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p1 c0 {1,S} 4 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: 172.91407169372482 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.144581585 + - -0.0010512799 + - -0.0 + - - -0.0897443785 + - 0.000177615 + - 0.0 + - - -1.4232952085 + - 0.0001959904 + - 0.0 + - - 2.2107480119 + - 0.0040660473 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + symbols: + - C + - C + - C + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -90,7 +124,7 @@ label: 2-Propynylidyne molecular_weight: class: ScalarQuantity units: amu - value: 37.040043346750195 + value: 37.0398954992791 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index 95fbb1dc3b..32cc2c6572 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 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: -31.025161141696067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.8172704796 + - -1.5230990123 + - 0.1940983798 + - - -0.7964163976 + - -0.005516518 + - 0.0112210488 + - - -0.8763479488 + - 0.6835427701 + - 1.3733709936 + - - -1.9967169383 + - 0.4163675257 + - -0.8428656677 + - - 0.4674644495 + - 0.4328739092 + - -0.7483445086 + - - 2.0739464297 + - 0.0789696238 + - 0.0148705105 + - - -1.7574294571 + - -1.8414441761 + - 0.6499963851 + - - -0.0062544438 + - -1.8563771036 + - 0.8443354249 + - - -0.7232130476 + - -2.0388654921 + - -0.7658870725 + - - -0.8938394389 + - 1.7712816127 + - 1.2636627307 + - - -1.7868376277 + - 0.3865502368 + - 1.8990422258 + - - -0.0226908375 + - 0.4215640862 + - 2.000515693 + - - -2.0086307931 + - 1.4977106007 + - -1.0022051115 + - - -2.9339535082 + - 0.1412293434 + - -0.3539079443 + - - -1.9769211021 + - -0.0684994125 + - -1.8223173482 + - - 0.4608013209 + - 1.5192945907 + - -0.8652099021 + - - 0.4651016182 + - 0.0089820964 + - -1.7542296585 + - - 2.1164483292 + - -1.2299524121 + - -0.2566050663 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -347,7 +451,7 @@ label: 2,2-Dimethyl-1-propanethiol molecular_weight: class: ScalarQuantity units: amu - value: 104.21378991267679 + value: 104.22136249716486 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index cd951a1d65..67fa09dc38 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 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: -77.62817146723407 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8875929413 + - -0.5587441147 + - 0.0009602072 + - - 0.6930790553 + - 0.3453852045 + - -0.0012592161 + - - 0.7508681379 + - 1.5475142537 + - -0.0004319495 + - - -0.6929754239 + - -0.3450870489 + - -0.0013261695 + - - -0.750426451 + - -1.5472350576 + - -0.0004184586 + - - -1.8879771608 + - 0.5583856624 + - 0.000967324 + - - 1.8578386069 + - -1.2145720656 + - -0.8708738106 + - - 2.7974371707 + - 0.0363067152 + - -0.0002787222 + - - 1.8576756553 + - -1.2097258647 + - 0.8764897587 + - - -2.7974109743 + - -0.0373351553 + - -0.0002237168 + - - -1.858564636 + - 1.2092977979 + - 0.8765543867 + - - -1.8588257887 + - 1.214156784 + - -0.8709175034 + 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: @@ -177,7 +251,7 @@ label: 2,3-Butanedione molecular_weight: class: ScalarQuantity units: amu - value: 86.08924596360588 + value: 86.089193343876 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index f26823649b..c6e5350dc9 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 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: 19.118488075835597 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0569503993 + - -1.2568039838 + - 0.1996139944 + - - -1.3781064083 + - -0.5726767507 + - -0.1663590891 + - - -1.1660764433 + - 0.9009768552 + - 0.0571964382 + - - 0.1065951467 + - 1.2732378163 + - 0.0778157829 + - - 1.2632468131 + - -0.0347021275 + - -0.0852678253 + - - 0.141159703 + - -2.1472948072 + - -0.3938845534 + - - -0.0415084271 + - -1.5286124129 + - 1.256305573 + - - -2.1997385059 + - -0.9763082713 + - 0.4285395364 + - - -1.6286701967 + - -0.7480584486 + - -1.2196035003 + - - -1.9896628559 + - 1.6000948062 + - 0.1232632519 + - - 0.4736998988 + - 2.2870095514 + - 0.160062138 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -235,7 +304,7 @@ label: 2,3-Dihydrothiophene molecular_weight: class: ScalarQuantity units: amu - value: 86.15544810304146 + value: 86.16289449331013 multiplicity: 1 reference_data: CATCH: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index 5c208988e5..59c4313ddd 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {6,S} 20 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: -40.37090973772975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9830866908 + - -1.1917823455 + - 0.8414303357 + - - -0.7035505794 + - -0.3165949187 + - -0.3787512082 + - - -1.8008143181 + - 0.732919005 + - -0.5408142206 + - - 0.7036847315 + - 0.3166533041 + - -0.3787664339 + - - 1.8008286067 + - -0.7329987882 + - -0.540736044 + - - 0.983039471 + - 1.1918729364 + - 0.8414067877 + - - -1.9482547387 + - -1.6925081221 + - 0.7400967473 + - - -0.2259778106 + - -1.9661118223 + - 0.9776286352 + - - -1.0213262925 + - -0.5971503101 + - 1.7575942988 + - - -0.741855138 + - -0.9637850452 + - -1.2637281441 + - - -1.8647405335 + - 1.3839227855 + - 0.3346367043 + - - -2.7771389056 + - 0.258571565 + - -0.6624888988 + - - -1.623776146 + - 1.3636932995 + - -1.4151294956 + - - 0.7420067464 + - 0.9637757042 + - -1.2637936577 + - - 1.8643969828 + - -1.384137613 + - 0.3346453623 + - - 2.7772810851 + - -0.258887489 + - -0.6622038203 + - - 1.6237381026 + - -1.3636801373 + - -1.4151196322 + - - 1.0208360124 + - 0.5971890059 + - 1.7575525529 + - - 0.2259093755 + - 1.9662312782 + - 0.9773249875 + - - 1.9482939347 + - 1.6924617421 + - 0.7403690597 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 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 + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -379,7 +493,7 @@ label: 2,3-Dimethylbutane molecular_weight: class: ScalarQuantity units: amu - value: 86.17536816325737 + value: 86.17544406605356 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index 4d6b47e84e..0f6c9ac36b 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 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: 19.732981527987395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0062916737 + - -1.3393771121 + - 0.0001252526 + - - -1.237519737 + - 0.0001174007 + - -8.65774e-05 + - - -0.0060080972 + - 1.3393693931 + - 0.000124168 + - - 1.3290944702 + - 0.6608271619 + - -6.15839e-05 + - - 1.328934291 + - -0.6610194884 + - -6.39228e-05 + - - -0.1369722074 + - -1.969592628 + - -0.882351711 + - - -0.1368605825 + - -1.9692784036 + - 0.8828466307 + - - -0.1364553052 + - 1.969193326 + - 0.8828891801 + - - -0.1365628655 + - 1.9695035811 + - -0.8824010314 + - - 2.236572984 + - 1.2538352363 + - -0.0001669338 + - - 2.2362198262 + - -1.2543392495 + - -0.0001743806 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -235,7 +304,7 @@ label: 2,5-Dihydrothiophene molecular_weight: class: ScalarQuantity units: amu - value: 86.15544810304146 + value: 86.16289449331013 multiplicity: 1 reference_data: CATCH: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index 5e9d18bb70..62cb29593f 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -18,13 +18,112 @@ adjacency_list: | 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {7,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: -23.003813595117073 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4338429037 + - 1.1713476726 + - 0.1736558175 + - - 0.9812291494 + - 0.9908691627 + - -0.233570899 + - - 0.6067888124 + - -0.7689945038 + - -0.3882905739 + - - 0.7372454481 + - -1.358819414 + - 0.96464896 + - - -1.1778599249 + - -0.6200739162 + - -0.730413332 + - - -1.9453227549 + - 0.0018354709 + - 0.38579309 + - - -2.6944330274 + - 1.0868024024 + - 0.2619420195 + - - 2.6570913658 + - 2.2302514063 + - 0.3097611415 + - - 3.1145090873 + - 0.7751281796 + - -0.582286248 + - - 2.6299956597 + - 0.6570496514 + - 1.1148569906 + - - 0.7686285269 + - 1.4462120587 + - -1.2047997748 + - - 0.2999487244 + - 1.408951686 + - 0.509677307 + - - -1.4870921368 + - -1.6559175849 + - -0.8906522831 + - - -1.2871561831 + - -0.0788444487 + - -1.6731702022 + - - -1.8524335872 + - -0.4913701825 + - 1.348421264 + - - -2.80088285 + - 1.6016540947 + - -0.6875860813 + - - -3.2339312654 + - 1.4966677586 + - 1.1067952128 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.943976331910218 + value: 24.943976331910196 class: ThermoData xyz_dict: coords: @@ -222,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.128565818608736 + value: -12.128565818608731 class: ThermoData xyz_dict: coords: @@ -331,7 +430,7 @@ label: 3-Ethylsulphinyl-1-propene molecular_weight: class: ScalarQuantity units: amu - value: 118.19731013256734 + value: 118.20482078409901 multiplicity: 1 reference_data: CATCH: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index ed24a97d27..07eaca2d10 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 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: -27.84574067091807 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.4071367361 + - -1.4228013873 + - -0.3042134064 + - - -1.160658859 + - -0.0372891199 + - 0.2867884347 + - - -2.4815451949 + - 0.6851961584 + - 0.5349295724 + - - -0.2535149535 + - 0.8195531094 + - -0.5979063192 + - - 1.1151273136 + - 0.2323850503 + - -0.9215696576 + - - 2.2063710626 + - -0.0436850176 + - 0.5018471524 + - - -2.0835994594 + - -2.0009932308 + - 0.3284652889 + - - -0.4857939522 + - -2.0004768283 + - -0.4057738592 + - - -1.86406976 + - -1.3480372178 + - -1.2958252765 + - - -0.6621321243 + - -0.159153943 + - 1.2551243814 + - - -3.123239775 + - 0.1135425726 + - 1.2085801844 + - - -3.0282681711 + - 0.8278310842 + - -0.4020624823 + - - -2.3201528772 + - 1.6693713374 + - 0.9801854904 + - - -0.7674433955 + - 1.006466332 + - -1.5497258561 + - - -0.1139290948 + - 1.7941068802 + - -0.1208490389 + - - 1.0340975162 + - -0.6965236881 + - -1.4863110365 + - - 1.6741821704 + - 0.9277852823 + - -1.5496967074 + - - 1.5647825016 + - -1.0972211648 + - 1.0201627302 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -347,7 +451,7 @@ label: 3-Methyl-1-butanethiol molecular_weight: class: ScalarQuantity units: amu - value: 104.21378991267679 + value: 104.22136249716486 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index 9fc3d7c191..b6388e6e62 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 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: -29.521482959883063 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1571845077 + - 1.6127757231 + - 0.4256734317 + - - 0.4441786776 + - 0.275856146 + - 0.5830941105 + - - 1.3407010175 + - -1.0576709522 + - -0.2815888282 + - - -1.0594970343 + - 0.3463714897 + - 0.2583692496 + - - -1.3565689735 + - 0.6522947069 + - -1.2063318687 + - - -1.7986265922 + - -0.9086742363 + - 0.7092268836 + - - 1.1971080661 + - 1.9262249604 + - -0.6194571864 + - - 0.6348808936 + - 2.3912592856 + - 0.988254963 + - - 2.1817982162 + - 1.5507920211 + - 0.7917515733 + - - 0.5315700459 + - -0.0327291533 + - 1.6294974211 + - - 1.420898489 + - -0.4604056092 + - -1.4771263655 + - - -1.4361909192 + - 1.1869803451 + - 0.8555303845 + - - -1.047081292 + - -0.1751925904 + - -1.84933567 + - - -2.4288282144 + - 0.7953307715 + - -1.3525087328 + - - -0.8571529997 + - 1.5596070188 + - -1.551422546 + - - -2.8736125125 + - -0.8008289551 + - 0.5513561401 + - - -1.6345455147 + - -1.1080762698 + - 1.7710490205 + - - -1.4600840498 + - -1.7819695664 + - 0.1476414099 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -347,7 +451,7 @@ label: 3-Methyl-2-butanethiol molecular_weight: class: ScalarQuantity units: amu - value: 104.21378991267679 + value: 104.22136249716486 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index 41615dcdd9..ac897a856e 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 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: -61.51778285954604 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9424284918 + - -0.5142092837 + - 0.4516412548 + - - 0.7466780817 + - 0.2549891992 + - -0.0556581925 + - - -0.6238018904 + - -0.229535013 + - 0.3998539862 + - - -1.0805598491 + - -1.3465863594 + - -0.5468224707 + - - -1.6336191983 + - 0.9080722039 + - 0.4438702815 + - - 0.8722526416 + - 1.2006491642 + - -0.7932170168 + - - 2.8284649585 + - -0.2544488534 + - -0.1234290114 + - - 1.7693026816 + - -1.5912780282 + - 0.4162966223 + - - 2.1070961753 + - -0.2499177925 + - 1.4999863778 + - - -0.5072701536 + - -0.6597236791 + - 1.4009085763 + - - -0.3701559544 + - -2.174836719 + - -0.5838556277 + - - -2.0415326569 + - -1.7469773438 + - -0.219913766 + - - -1.2007180273 + - -0.9571032887 + - -1.5599231624 + - - -1.7394845409 + - 1.3622104534 + - -0.5417695081 + - - -1.3208548764 + - 1.6916658789 + - 1.1355532263 + - - -2.6096225524 + - 0.5388315764 + - 0.7645732518 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -315,7 +409,7 @@ label: 3-Methyl-2-butanone molecular_weight: class: ScalarQuantity units: amu - value: 86.13230706343163 + value: 86.13231870496477 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index 8e6fa66692..b621598f41 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 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: -11.520017046287029 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5761392349 + - -0.0245474514 + - 0.000345981 + - - 1.2633977451 + - 0.7419606669 + - -0.0003887561 + - - 7.52155e-05 + - -0.0835062771 + - -0.0001033537 + - - -1.2633927932 + - 0.7418121722 + - 0.0001485274 + - - -2.5762501755 + - -0.0245802838 + - 8.90254e-05 + - - 0.0001438618 + - -1.4109492867 + - -0.0001473997 + - - 2.666980307 + - -0.6609513278 + - -0.8822208669 + - - 3.4213397429 + - 0.6654575592 + - 2.39659e-05 + - - 2.6666259664 + - -0.6597701188 + - 0.883803331 + - - 1.2297265348 + - 1.4087613808 + - 0.8692910415 + - - 1.2300232501 + - 1.4076072591 + - -0.8709697788 + - - -1.2300215014 + - 1.4082367441 + - -0.8698352141 + - - -1.2299070284 + - 1.4078749563 + - 0.8704065471 + - - -2.6671897782 + - -0.6602685691 + - -0.8829899929 + - - -2.6671678212 + - -0.660456538 + - 0.8830334624 + - - -3.4213320277 + - 0.6655977707 + - 0.0001795574 + - - 0.9199061424 + - -1.9816284221 + - -0.0003295693 + - - -0.9196623173 + - -1.981597935 + - -5.6629e-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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -347,7 +451,7 @@ label: 3-Methylenepentane molecular_weight: class: ScalarQuantity units: amu - value: 84.15948791829788 + value: 84.15950188813767 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index 44cbf671c3..01c0991954 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -12,13 +12,82 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 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: 10.670270140935509 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1207178867 + - 0.024958059 + - 1.45017e-05 + - - 0.6312230962 + - 0.0269086088 + - -3.00728e-05 + - - -0.0299120925 + - -1.0957940666 + - -1.2788e-05 + - - -1.3636678818 + - -0.7620618919 + - -6.8134e-06 + - - -1.4760382128 + - 0.5649367195 + - 4.15295e-05 + - - -0.2572697239 + - 1.1406788707 + - -2.45641e-05 + - - 2.5069699739 + - 0.5390747908 + - -0.8813611726 + - - 2.5069034122 + - 0.5362624227 + - 0.8830632572 + - - 2.4900806999 + - -0.9990150216 + - -0.0015561366 + - - -2.4812615923 + - 0.9560449752 + - 6.1372e-05 + - - -0.0157630677 + - 2.1897928861 + - -7.16626e-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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.62344300222199 + value: 40.62344300222198 class: ThermoData xyz_dict: coords: @@ -235,7 +304,7 @@ label: 3-Methylisoxazole molecular_weight: class: ScalarQuantity units: amu - value: 83.08864696235524 + value: 83.0886825854467 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index 66f03b572f..d166e08667 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -13,13 +13,87 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 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: 19.64713336588021 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4627313553 + - -0.1928696789 + - -1.187e-06 + - - 0.9737833297 + - -0.0257637747 + - 6.4049e-06 + - - 0.0756687835 + - -1.0493778713 + - 6.1038e-06 + - - -1.5397462659 + - -0.4964152666 + - -3.0385e-06 + - - -1.0399937767 + - 1.1337961074 + - 3.1836e-06 + - - 0.3144058597 + - 1.2400101869 + - 2.3545e-06 + - - 2.7412287997 + - -1.2468015114 + - 4.01027e-05 + - - 2.9092045372 + - 0.2731762162 + - 0.8809930147 + - - 2.9091722364 + - 0.2730895808 + - -0.8810581365 + - - 0.2884524731 + - -2.1079475369 + - -6.4123e-06 + - - -1.7693374665 + - 1.9288817193 + - 4.4079e-06 + - - 0.8376463652 + - 2.1874759818 + - -2.55185e-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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.42723509424395 + value: 71.4272350942439 class: ThermoData xyz_dict: coords: @@ -251,7 +325,7 @@ label: 3-Methylthiophene molecular_weight: class: ScalarQuantity units: amu - value: 98.16614917779829 + value: 98.17353596341718 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index 3b58a027d8..aac8110440 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 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: -26.847505298339897 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5149379445 + - -1.2201459927 + - 0.2915371833 + - - -0.8618100421 + - -1.0291839525 + - -0.3201032367 + - - -1.4404004711 + - 0.3120048724 + - 0.1253089582 + - - -0.3691255485 + - 1.3627143981 + - 0.0625107132 + - - 0.9150684539 + - 1.0525571687 + - -0.0811761532 + - - 1.4222330389 + - -0.2029803759 + - -0.1146523053 + - - 0.446841738 + - -1.2059529309 + - 1.3867980235 + - - 0.9697251472 + - -2.1615447421 + - -0.0155512307 + - - -0.7665016607 + - -1.0510928205 + - -1.409213519 + - - -1.5089008662 + - -1.8602634527 + - -0.0320269671 + - - -2.277560356 + - 0.5936600833 + - -0.5187782307 + - - -1.8490868905 + - 0.2353003331 + - 1.1388229899 + - - -0.6391602811 + - 2.4103727004 + - 0.0949158733 + - - 1.6947568376 + - 1.7956848721 + - -0.1962132864 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -283,7 +367,7 @@ label: 3,4-Dihydro-2H-pyran molecular_weight: class: ScalarQuantity units: amu - value: 84.11642681847214 + value: 84.11637652704889 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index b9e3737600..5fb3b0ebb6 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -11,13 +11,77 @@ adjacency_list: | 9 H u0 p0 c0 {6,S} 10 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: -44.6871386768568 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2090624292 + - -0.1868860654 + - -0.0 + - - 1.0445761379 + - -0.0063665984 + - -0.0 + - - 0.0535258917 + - 1.1490933808 + - 0.0 + - - 0.042476911 + - -0.9601853837 + - -0.0 + - - -0.9493274511 + - 0.0298906544 + - 0.0 + - - -2.2491862919 + - -0.1564473742 + - 0.0 + - - 0.0871797191 + - 1.7681277478 + - -0.89465859 + - - 0.0871797191 + - 1.7681277478 + - 0.89465859 + - - -2.9136626021 + - 0.6953835118 + - 0.0 + - - -2.6705412777 + - -1.15208779 + - -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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.805667837189894 + value: -6.805667837189889 class: ThermoData xyz_dict: coords: @@ -219,7 +283,7 @@ label: 4-Methylene-2-oxetanone molecular_weight: class: ScalarQuantity units: amu - value: 84.07336571864637 + value: 84.0732511659601 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index 395cdb9137..558c96d3b1 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 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: 26.467559566661844 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4292134426 + - -0.1651450898 + - -3.87315e-05 + - - 0.9418844201 + - -0.0361486039 + - 4.84663e-05 + - - 0.0447057133 + - -1.0578214728 + - 6.93831e-05 + - - -1.5489284989 + - -0.4462437334 + - -3.73534e-05 + - - -0.9127045093 + - 1.1422106342 + - 2.39283e-05 + - - 0.3780920857 + - 1.2171900043 + - 1.65165e-05 + - - 2.734764315 + - -1.2110968065 + - 0.0006954443 + - - 2.8516103514 + - 0.3226231196 + - 0.8798501214 + - - 2.8513816952 + - 0.3212792618 + - -0.8807905063 + - - 0.2441399903 + - -2.1176021976 + - 0.0001006361 + - - -1.5642793685 + - 2.0057935211 + - 8.0672e-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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -235,7 +304,7 @@ label: 4-Methylthiazole molecular_weight: class: ScalarQuantity units: amu - value: 99.15424956664091 + value: 99.16178419973089 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index bd9d46428b..7566cc4405 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 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: 70.95729006357762 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.2200330668 + - -0.1498690388 + - -0.0 + - - 2.077479025 + - -0.0431930806 + - -0.0 + - - 0.6475202474 + - 0.0462946495 + - 0.0 + - - -0.179019214 + - -1.0372276749 + - -0.0 + - - -1.7929230305 + - -0.5117839387 + - -0.0 + - - -1.250010329 + - 1.1155905689 + - 0.0 + - - 0.0324805992 + - 1.270001114 + - 0.0 + - - 0.0948785884 + - -2.0798244128 + - -0.0 + - - -1.9515241396 + - 1.9386561288 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -203,7 +262,7 @@ label: 4-Thiazolecarbonitrile molecular_weight: class: ScalarQuantity units: amu - value: 110.13717078528083 + value: 110.14473172823577 multiplicity: 1 reference_data: CATCH: diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index 7e997dda26..172831ae63 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 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: -28.964354812023753 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1479635888 + - 0.00694993 + - 0.0001667361 + - - 0.6665893577 + - 0.1071845821 + - -0.0001805776 + - - -0.018520115 + - 1.1684952557 + - 0.0002941615 + - - -1.4242952203 + - 0.7674496504 + - -0.0003280724 + - - -1.3893211947 + - -0.7732258671 + - 0.0003843711 + - - 0.0127854688 + - -1.0824933976 + - -0.0003856356 + - - 2.4849693386 + - -0.5367589029 + - -0.8835325863 + - - 2.5810792894 + - 1.003279471 + - 0.0059701246 + - - 2.4832638953 + - -0.5473653967 + - 0.8778864073 + - - -1.9255671183 + - 1.1754104903 + - 0.8795218648 + - - -1.9245834211 + - 1.1744522927 + - -0.8811731443 + - - -1.8391149458 + - -1.220246643 + - -0.8870240395 + - - -1.8383091725 + - -1.2184406939 + - 0.8891225844 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -267,7 +346,7 @@ label: 4,5-Dihydro-2-methyl-oxazole molecular_weight: class: ScalarQuantity units: amu - value: 85.10452720731475 + value: 85.10462476336261 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index 85949eab1a..68886b89d8 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 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: 9.79457949936867 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.093718046 + - 0.0146036993 + - 3.681e-05 + - - 0.6139022681 + - 0.1109241793 + - -7.02024e-05 + - - -0.2575248476 + - 1.1474411613 + - -2.03e-08 + - - -1.5235797886 + - 0.510835229 + - -1.17951e-05 + - - -1.4162822965 + - -0.7842732312 + - 9.9625e-05 + - - -0.0652423585 + - -1.0412887275 + - -8.02768e-05 + - - 2.4428228056 + - -0.5261711323 + - -0.8808332313 + - - 2.443164883 + - -0.5208206337 + - 0.8840528628 + - - 2.5335621987 + - 1.0099428337 + - -0.0029700863 + - - -0.0343680019 + - 2.2002873045 + - -3.73252e-05 + - - -2.508361009 + - 0.9541584518 + - 3.8663e-06 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -235,7 +304,7 @@ label: 5-Methylisoxazole molecular_weight: class: ScalarQuantity units: amu - value: 83.08864696235524 + value: 83.0886825854467 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index 9d4ecb413a..ddbcf86b59 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -8,13 +8,62 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,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: -39.27489759327355 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1632503666 + - -0.1473969737 + - -5.3728e-06 + - - -0.2334486309 + - 0.3961990463 + - -0.0001057652 + - - -1.2269933654 + - -0.2764507431 + - 2.62519e-05 + - - 1.6968359768 + - 0.2242332883 + - 0.878732707 + - - 1.6976799483 + - 0.2257478284 + - -0.8775723392 + - - 1.1537068309 + - -1.2356874367 + - -0.0008875873 + - - -0.3110862468 + - 1.5044998295 + - 0.0001840325 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.854662119510856 + value: -26.85466211951085 class: ThermoData xyz_dict: coords: @@ -171,7 +220,7 @@ label: Acetaldehyde molecular_weight: class: ScalarQuantity units: amu - value: 44.05256310428268 + value: 44.05256776089595 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index 30d6a845b9..2b0d33b15e 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 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: -3.8484841244584027 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8297398157 + - -0.0962778957 + - 6.0306e-06 + - - 0.4165244896 + - 0.3733252047 + - -9.5287e-06 + - - -0.5317319194 + - -0.4624506892 + - -1.27714e-05 + - - -1.7688294384 + - 0.1657049082 + - 8.204e-06 + - - 2.357237673 + - 0.2791914828 + - 0.8799519844 + - - 2.3573859454 + - 0.2796055687 + - -0.8796710157 + - - 1.8679608678 + - -1.1845274314 + - -0.0002435399 + - - 0.199336271 + - 1.4428082947 + - -1.28787e-05 + - - -2.3867476468 + - -0.5678462103 + - 2.0206e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -203,7 +262,7 @@ label: Acetaldoxime molecular_weight: class: ScalarQuantity units: amu - value: 59.067244812841615 + value: 59.067399645232605 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index 67e771b80e..34e420fbd0 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 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: -102.4144977866725 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3884951546 + - -0.1211809853 + - -0.0001875551 + - - -0.0901439889 + - 0.1243376887 + - -0.0006665999 + - - -0.6266852041 + - 1.1973870504 + - 9.65259e-05 + - - 1.915406938 + - 0.8282310798 + - -0.0154156531 + - - 1.6650396405 + - -0.6893263266 + - 0.8886171031 + - - 1.6628655554 + - -0.718991629 + - -0.8697700418 + - - -0.787179245 + - -1.0286037773 + - -6.30711e-05 + - - -1.7225035354 + - -0.7891195296 + - 0.0014258829 + 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: @@ -133,7 +187,7 @@ label: Acetic acid molecular_weight: class: ScalarQuantity units: amu - value: 60.05196356913274 + value: 60.051968225746 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index 21234039fd..eadd561005 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,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: -51.01826504797822 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2831419315 + - -0.6106857976 + - 0.0002520818 + - - 1.1495e-05 + - 0.1860586629 + - 8.59506e-05 + - - 6.94038e-05 + - 1.3911346092 + - -7.8893e-06 + - - -1.2831973682 + - -0.6105850499 + - -0.0001940715 + - - 2.1401102536 + - 0.058806261 + - 0.0130967293 + - - 1.316069906 + - -1.2700468976 + - 0.8707295026 + - - 1.3268613264 + - -1.2478255732 + - -0.8863089816 + - - -1.3171420643 + - -1.2676346072 + - -0.8724085733 + - - -2.1401332691 + - 0.0589978547 + - -0.0105807178 + - - -1.3260577333 + - -1.2501008036 + - 0.8846713899 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -219,7 +283,7 @@ label: Acetone molecular_weight: class: ScalarQuantity units: amu - value: 58.079144423999 + value: 58.07915140891889 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index 2d1979d4af..679e32526a 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -86,7 +86,7 @@ label: Acetonyl molecular_weight: class: ScalarQuantity units: amu - value: 57.07120430151925 + value: 57.071180319960945 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index b1907b35da..749b55df20 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,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: -58.21226091487431 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3181785109 + - -0.9882923626 + - 4.82284e-05 + - - 0.4658275573 + - 0.2411499086 + - 0.0001385059 + - - 0.8224306271 + - 1.3643563236 + - -3.2262e-05 + - - -1.283804525 + - -0.1501919418 + - -7.6036e-06 + - - 1.0890839905 + - -1.5877094399 + - -0.8813000066 + - - 2.366944445 + - -0.6996823768 + - 0.0027502635 + - - 1.085167064 + - -1.5913410368 + - 0.877816695 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -171,7 +220,7 @@ label: Acetyl chloride molecular_weight: class: ScalarQuantity units: amu - value: 78.49762512408935 + value: 78.49673827209344 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index 01a63ab0cf..8db53b4fca 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 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: -2.3111020275566925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1645478546 + - -0.0978039132 + - 1.6205e-06 + - - -0.2464166694 + - 0.4294584331 + - 3.2204e-06 + - - -1.2551207899 + - -0.1730735406 + - -6.66e-07 + - - 1.6776664723 + - 0.292212242 + - -0.8792086891 + - - 1.1767594465 + - -1.1899293048 + - 9.93766e-05 + - - 1.6777532892 + - 0.2923782683 + - 0.8790855949 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -156,7 +200,7 @@ label: Acetyl molecular_weight: class: ScalarQuantity units: amu - value: 43.04462298180294 + value: 43.044596671938 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index e04de26066..11a5116799 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 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: 55.672715795721736 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-10 + - 3.3573e-06 + - 0.59728529 + - - -1.0e-10 + - -3.3573e-06 + - -0.59728529 + - - -2.0e-10 + - -7.2376e-06 + - 1.66234813 + - - 2.0e-10 + - 7.2376e-06 + - -1.66234813 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -123,7 +157,7 @@ label: Acetylene molecular_weight: class: ScalarQuantity units: amu - value: 26.037282394473127 + value: 26.037225118129996 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index 10328dac97..16cac2004c 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -27,6 +27,150 @@ adjacency_list: | 25 H u0 p0 c0 {10,S} 26 H u0 p0 c0 {10,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: -30.793130594775423 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7120673275 + - -1.5773373058 + - 0.3675764999 + - - -1.1875589954 + - -0.2384572006 + - 0.9438298147 + - - -0.0386408904 + - 0.4181228762 + - 1.7180960116 + - - 1.1494248948 + - 0.6566702089 + - 0.7783946314 + - - 1.6192114054 + - -0.6840681905 + - 0.202157253 + - - 0.4735741807 + - -1.3421866747 + - -0.5755471599 + - - 0.0385482159 + - -0.4175540236 + - -1.7183346773 + - - -0.4352124647 + - 0.9237866036 + - -1.1462148964 + - - -1.6194638765 + - 0.6831773498 + - -0.2024298861 + - - 0.7122192398 + - 1.5771030888 + - -0.3669133956 + - - -1.5298093472 + - -2.0650073901 + - -0.1730581682 + - - -0.4187061889 + - -2.2517427624 + - 1.1788026167 + - - -2.0332124672 + - -0.4087464886 + - 1.6166080711 + - - 0.2650518885 + - -0.2211904459 + - 2.5534690589 + - - -0.3715614944 + - 1.3685351871 + - 2.147872922 + - - 1.9675392341 + - 1.124166832 + - 1.3341427256 + - - 2.4789283961 + - -0.5275734805 + - -0.4576836224 + - - 1.9528708859 + - -1.3437376291 + - 1.0097993877 + - - 0.8110828102 + - -2.2988451733 + - -0.984998498 + - - 0.8731796578 + - -0.2564005898 + - -2.408494997 + - - -0.7664909317 + - -0.8846800266 + - -2.2949050492 + - - -0.7451463819 + - 1.5816911552 + - -1.963455084 + - - -2.4518804568 + - 0.2336612549 + - -0.7536690471 + - - -1.9795541291 + - 1.6367947952 + - 0.1971864619 + - - 1.5565588165 + - 1.7722193137 + - -1.0361451377 + - - 0.3909434152 + - 2.5453150557 + - 0.0308431883 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -321,7 +465,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.69402201406896 + value: -16.694022014068953 class: ThermoData xyz_dict: coords: @@ -475,7 +619,7 @@ label: Adamantane molecular_weight: class: ScalarQuantity units: amu - value: 136.23405270724413 + value: 136.23395212439766 multiplicity: 1 reference_data: Cioslowski: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index d00b6c63e7..c55098425c 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 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: 46.7319457910994 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2993501465 + - -0.0001002252 + - 0.0003336566 + - - 1.0695e-06 + - 0.0001608789 + - 0.0001186689 + - - -1.2993474882 + - 0.0004345681 + - -8.64613e-05 + - - 1.8566024482 + - -0.9292745122 + - 0.0125831286 + - - 1.856958201 + - 0.9288235428 + - -0.0144939369 + - - -1.856926347 + - 0.0122781878 + - 0.9289004751 + - - -1.8566566693 + - -0.014798549 + - -0.9291848521 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -171,7 +220,7 @@ label: Allene molecular_weight: class: ScalarQuantity units: amu - value: 40.06386371418944 + value: 40.063808766152945 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index 0d87309205..26f151e509 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -10,13 +10,67 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,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: 41.11883180250734 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.22024596 + - 0.0 + - 0.1962700039 + - - 0.0 + - 0.0 + - -0.4442857761 + - - -1.22024596 + - 0.0 + - 0.1962700039 + - - 1.28099662 + - 0.0 + - 1.2784465039 + - - 2.14922591 + - 0.0 + - -0.3575832861 + - - 0.0 + - 0.0 + - -1.5312518261 + - - -2.14922591 + - 0.0 + - -0.3575832861 + - - -1.28099662 + - 0.0 + - 1.2784465039 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.075817533709305 + value: 58.07581753370926 class: ThermoData xyz_dict: coords: @@ -188,7 +242,7 @@ label: Allyl molecular_weight: class: ScalarQuantity units: amu - value: 41.07180383666919 + value: 41.07177985511088 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index b3bb9447b5..ffb933dbc4 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 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: 44.93343590592259 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1409978133 + - - -0.80515649 + - -0.0 + - -0.4934923467 + - - 0.80515649 + - 0.0 + - -0.4934923467 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -108,7 +137,7 @@ label: Amidogen molecular_weight: class: ScalarQuantity units: amu - value: 16.022621831038684 + value: 16.02280297329461 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index 0d924eb34f..c9c7112d5a 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 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: 36.86944983918192 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7249708324 + - 0.0773358414 + - -0.0 + - - 0.6527963986 + - -0.0926035743 + - 0.0 + - - -1.2397230908 + - -0.1163558646 + - 0.93084326 + - - -1.2397230908 + - -0.1163558646 + - -0.93084326 + - - 1.129848193 + - 0.2084608504 + - -0.83352476 + - - 1.129848193 + - 0.2084608504 + - 0.83352476 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -156,7 +200,7 @@ label: Aminomethyl molecular_weight: class: ScalarQuantity units: amu - value: 30.049203150754995 + value: 30.049386621317556 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index a9a92e43f3..6464a3ce24 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 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: 180.13448939937877 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6713621076 + - - 0.0 + - 0.0 + - -0.5974517224 + - - 0.94316587 + - 0.0 + - 1.2084692976 + - - -0.94316587 + - 0.0 + - 1.2084692976 + - - -0.86445652 + - 0.0 + - -1.1314745924 + - - 0.86445652 + - 0.0 + - -1.1314745924 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -155,7 +199,7 @@ label: Aminomethylium molecular_weight: class: ScalarQuantity units: amu - value: 30.049203150754995 + value: 30.049386621317556 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index 95c3e0aa72..e9ae66a0ae 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -5,13 +5,47 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 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: -9.748514404549745 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.93065e-05 + - -6.492e-07 + - 0.1103127162 + - - 0.940465557 + - 0.0513489798 + - -0.2574859598 + - - -0.4259242293 + - -0.8400024357 + - -0.2573567913 + - - -0.5148864735 + - 0.7886580005 + - -0.2573462626 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.661672848486416 + value: -13.66167284848641 class: ThermoData xyz_dict: coords: @@ -123,7 +157,7 @@ label: Ammonia molecular_weight: class: ScalarQuantity units: amu - value: 17.030561953518433 + value: 17.030774062252554 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index 2b0768f067..89c32d1281 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 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: 151.97242317484364 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.70604e-05 + - 4.37248e-05 + - 1.27815e-05 + - - 0.5561872891 + - 0.2552025532 + - 0.8189119507 + - - 0.5702839794 + - 0.09775726 + - -0.8428579928 + - - -0.3129269857 + - -0.9692112643 + - 0.089131432 + - - -0.8133548601 + - 0.6159453778 + - -0.0652748606 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -138,7 +177,7 @@ label: Ammonium molecular_weight: class: ScalarQuantity units: amu - value: 18.03850207599818 + value: 18.038745151210502 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index e25cc33ab8..9c2a6acec7 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 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: 23.392620372420204 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.3225295368 + - 7.23013e-05 + - 0.0721494935 + - - -0.9321824182 + - 0.0003726232 + - 0.009963316 + - - -0.2199229183 + - -1.199310656 + - 0.0062726171 + - - 1.1641410477 + - -1.1943403856 + - -0.0037659274 + - - 1.8699907512 + - -0.0003281351 + - -0.0088422031 + - - 1.1646659013 + - 1.1940447358 + - -0.003737173 + - - -0.2194782749 + - 1.1998581251 + - 0.0063214817 + - - -2.7674315889 + - 0.8341315055 + - -0.27136837 + - - -2.7665383802 + - -0.8354177786 + - -0.2691874573 + - - -0.7593592325 + - -2.1406292858 + - 0.0150527088 + - - 1.6962733185 + - -2.1386453213 + - -0.0076447249 + - - 2.9525386718 + - -0.000873005 + - -0.0169443103 + - - 1.6975129706 + - 2.1378733313 + - -0.0075104564 + - - -0.7585735347 + - 2.1412766003 + - 0.0152834874 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -283,7 +367,7 @@ label: Aniline molecular_weight: class: ScalarQuantity units: amu - value: 93.12652889197832 + value: 93.12650723872666 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 25aeced106..978448c1ec 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 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: -14.948261597713453 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.7469631631 + - -0.3237177578 + - 0.0001708656 + - - 1.749069288 + - 0.6698205999 + - -0.0001544928 + - - 0.4523560106 + - 0.2742386032 + - -8.80642e-05 + - - 0.0378196666 + - -1.0522897529 + - -0.0001049214 + - - -1.3222176445 + - -1.343372456 + - -2.28312e-05 + - - -2.2666568285 + - -0.3341486693 + - 7.16755e-05 + - - -1.8419023976 + - 0.9904228028 + - 6.48262e-05 + - - -0.4959413103 + - 1.296445253 + - -1.81294e-05 + - - 3.6990031088 + - 0.2024959663 + - 0.0002682608 + - - 2.6855837862 + - -0.9542302388 + - 0.8930366154 + - - 2.6859260462 + - -0.9544772391 + - -0.8925456062 + - - 0.7542685898 + - -1.8620658652 + - -0.0001965829 + - - -1.6375729585 + - -2.3803706914 + - -3.19429e-05 + - - -3.3231826992 + - -0.5712804929 + - 0.0001496879 + - - -2.569521838 + - 1.7934717796 + - 0.0001364975 + - - -0.1495822954 + - 2.3224238451 + - -2.15135e-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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -315,7 +409,7 @@ label: Anisole molecular_weight: class: ScalarQuantity units: amu - value: 108.13782896798575 + value: 108.13765946726299 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index abd6a95061..527a82f983 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 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: 29.13660921719489 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.146159 + - - -0.79403645 + - -0.0 + - -0.5115565 + - - 0.79403645 + - 0.0 + - -0.5115565 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -107,7 +136,7 @@ label: Azanide molecular_weight: class: ScalarQuantity units: amu - value: 16.022621831038684 + value: 16.02280297329461 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index fc5145df7e..8763efaac3 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {8,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: -7.3108785812364605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2052903033 + - 0.2403171417 + - 0.0 + - - 1.3271180022 + - 1.3188298552 + - 0.0 + - - -0.0374919633 + - 1.0987001072 + - 0.0 + - - -0.5279579061 + - -0.204702455 + - -0.0 + - - 0.3525317873 + - -1.2794211655 + - -0.0 + - - 1.7209937339 + - -1.0587575172 + - -0.0 + - - -1.9866126101 + - -0.4616482774 + - -0.0 + - - -2.8337805557 + - 0.3919488096 + - 0.0 + - - 3.2745216371 + - 0.4165706924 + - 0.0 + - - 1.7140831081 + - 2.3305148201 + - 0.0 + - - -0.7423006771 + - 1.9214216442 + - 0.0 + - - -0.0394521982 + - -2.291515109 + - -0.0 + - - 2.4072404027 + - -1.8966165715 + - -0.0 + - - -2.2670759105 + - -1.5358720878 + - -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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -283,7 +367,7 @@ label: Benzaldehyde molecular_weight: class: ScalarQuantity units: amu - value: 106.12194872302626 + value: 106.12171728934709 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index ea25c4b953..c5a48da2ec 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 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: 21.49221244546661 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.4821336279 + - -1.3007359181 + - -0.0 + - - -0.8854946357 + - -1.067950395 + - -0.0 + - - -1.367735398 + - 0.2328105706 + - -0.0 + - - -0.4821336279 + - 1.3007359181 + - 0.0 + - - 0.8854946357 + - 1.067950395 + - 0.0 + - - 1.367735398 + - -0.2328105706 + - 0.0 + - - 0.8589226296 + - -2.3166903943 + - 0.0 + - - -1.5767325039 + - -1.9024416061 + - -0.0 + - - -2.4360124041 + - 0.4148004633 + - -0.0 + - - -0.8589226296 + - 2.3166903943 + - -0.0 + - - 1.5767325039 + - 1.9024416061 + - 0.0 + - - 2.4360124041 + - -0.4148004633 + - 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -251,7 +325,7 @@ label: Benzene molecular_weight: class: ScalarQuantity units: amu - value: 78.11184718341939 + value: 78.11167535438999 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index f64d54d723..68564eb07e 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 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: 27.322136453501088 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2701826534 + - -0.0829807189 + - -4.34755e-05 + - - 0.5076467236 + - 0.0012060638 + - 1.2852e-05 + - - -0.192314853 + - 1.2029991948 + - -1.42521e-05 + - - -1.5780944198 + - 1.1990468505 + - -7.9034e-06 + - - -2.2794895681 + - 0.0034631783 + - -6.6198e-06 + - - -1.5806768739 + - -1.1942136403 + - 5.6683e-06 + - - -0.1958558058 + - -1.1995926252 + - 3.03303e-05 + - - 2.4963592543 + - 1.2343456504 + - 0.0005601928 + - - 0.3417594724 + - 2.1458355863 + - -4.97518e-05 + - - -2.1118353193 + - 2.1420106707 + - -1.42688e-05 + - - -3.3625049337 + - 0.0046685461 + - -1.1268e-05 + - - -2.1162165934 + - -2.1361527011 + - 1.33225e-05 + - - 0.342224448 + - -2.1404703806 + - 7.6929e-05 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -267,7 +346,7 @@ label: Benzenethiol molecular_weight: class: ScalarQuantity units: amu - value: 110.1768502525551 + value: 110.18417743352424 multiplicity: 1 reference_data: CATCH: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 4227c16118..1c37ca1e5c 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -16,6 +16,90 @@ adjacency_list: | 13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,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: 52.056195526717154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.827415604 + - -0.0003613156 + - 0.0 + - - 1.127206768 + - 1.204299337 + - 0.0 + - - -0.2501961297 + - 1.2108569449 + - 0.0 + - - -0.9875242537 + - 0.0003428008 + - 0.0 + - - -0.2507380606 + - -1.2103677121 + - 0.0 + - - 1.1265810974 + - -1.2045931878 + - 0.0 + - - -2.3886250109 + - 4.73596e-05 + - 0.0 + - - 2.9104318994 + - -0.0008874267 + - 0.0 + - - 1.6694727804 + - 2.1424365368 + - 0.0 + - - -0.7902930051 + - 2.1509583015 + - 0.0 + - - -0.7912358835 + - -2.1503097472 + - 0.0 + - - 1.668155599 + - -2.1431962577 + - 0.0 + - - -2.9453171013 + - -0.9277537077 + - 0.0 + - - -2.9459343758 + - 0.9274069408 + - 0.0 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -284,7 +368,7 @@ label: Benzyl molecular_weight: class: ScalarQuantity units: amu - value: 91.13048838065595 + value: 91.13028791345499 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index 4b09d86b77..1925d49156 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -15,13 +15,97 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 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: 31.922456406726365 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8691564758 + - -0.000343825 + - 8.744e-07 + - - 1.1331159723 + - 1.190809944 + - 8.29e-08 + - - -0.2415474902 + - 1.2058865646 + - -9.28e-07 + - - -1.0354397111 + - 0.0003207409 + - 1.14e-07 + - - -0.2420532619 + - -1.2054261592 + - -9.265e-07 + - - 1.1325318433 + - -1.1910706289 + - 7.44e-08 + - - -2.4152751618 + - 3.69776e-05 + - -7.85e-08 + - - 2.9529933984 + - -0.0008424795 + - 1.7842e-06 + - - 1.6623688905 + - 2.1425794757 + - -1.719e-07 + - - -0.7638129406 + - 2.1596694994 + - -1.9323e-06 + - - -0.7647053918 + - -2.1590657295 + - -2.1096e-06 + - - 1.6611186063 + - -2.1432745349 + - -1.693e-07 + - - -2.9757410054 + - 0.9287681554 + - 3.4352e-06 + - - -2.9751535552 + - -0.9291160705 + - 3.8867e-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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 104.36600757016296 + value: 104.36600757016292 class: ThermoData xyz_dict: coords: @@ -283,7 +367,7 @@ label: Benzylide molecular_weight: class: ScalarQuantity units: amu - value: 91.13048838065595 + value: 91.13028791345499 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index d509edb2a0..0c9d71c167 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 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: 55.096950508425486 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.322013232 + - -0.7374019756 + - 0.0 + - - 0.3154912319 + - -6.5602e-06 + - -1.12844309 + - - -0.3219851038 + - 0.7374170842 + - -0.0 + - - 0.3154912319 + - -6.5602e-06 + - 1.12844309 + - - -1.1505554956 + - -1.424496767 + - -0.0 + - - 1.4016145317 + - -3.13713e-05 + - -1.21474615 + - - -0.212036738 + - 2.0489e-06 + - -2.07673193 + - - -1.15050486 + - 1.4245434825 + - -0.0 + - - 1.4016145317 + - -3.13713e-05 + - 1.21474615 + - - -0.212036738 + - 2.0489e-06 + - 2.07673193 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -219,7 +283,7 @@ label: Bicyclo[1.1.0]butane molecular_weight: class: ScalarQuantity units: amu - value: 54.09044503390576 + value: 54.09039241417589 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Bromine monochloride.yml b/input/reference_sets/main/Bromine monochloride.yml index 2faf2ca34b..69e4b34820 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.9085038458849506 + value: 0.9085038458849499 class: ThermoData xyz_dict: coords: @@ -91,7 +91,7 @@ label: Bromine monochloride molecular_weight: class: ScalarQuantity units: amu - value: 115.35700631174122 + value: 115.35614576961024 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Bromodifluoromethane.yml b/input/reference_sets/main/Bromodifluoromethane.yml index 9fb4d26269..3d0cbe226e 100644 --- a/input/reference_sets/main/Bromodifluoromethane.yml +++ b/input/reference_sets/main/Bromodifluoromethane.yml @@ -139,7 +139,7 @@ label: Bromodifluoromethane molecular_weight: class: ScalarQuantity units: amu - value: 130.9194547516383 + value: 130.91942611346676 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Bromotrichloromethane.yml b/input/reference_sets/main/Bromotrichloromethane.yml index 9e02fed9d1..72e8348bb5 100644 --- a/input/reference_sets/main/Bromotrichloromethane.yml +++ b/input/reference_sets/main/Bromotrichloromethane.yml @@ -139,7 +139,7 @@ label: Bromotrichloromethane molecular_weight: class: ScalarQuantity units: amu - value: 198.27371167107086 + value: 198.27107044002815 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Bromotrifluoromethane.yml b/input/reference_sets/main/Bromotrifluoromethane.yml index eb1b60996f..82b93e8ccd 100644 --- a/input/reference_sets/main/Bromotrifluoromethane.yml +++ b/input/reference_sets/main/Bromotrifluoromethane.yml @@ -139,7 +139,7 @@ label: Bromotrifluoromethane molecular_weight: class: ScalarQuantity units: amu - value: 148.90991932163203 + value: 148.90985971698228 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index 70bc44b7b3..687ce03a43 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 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: -64.88025135238267 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.996149806 + - 0.2141485539 + - 0.8433807423 + - - -1.5175954526 + - -0.1460012041 + - -0.5568776092 + - - -0.1512270444 + - -0.8195664169 + - -0.5594766802 + - - 0.9616194816 + - 0.1177185889 + - -0.1197165443 + - - 1.9887741092 + - -0.4693938232 + - 0.549475156 + - - 0.9538177558 + - 1.3044884827 + - -0.3683178912 + - - -1.3072534942 + - 0.9131025956 + - 1.3217018953 + - - -2.9787582765 + - 0.6875144313 + - 0.8139999435 + - - -2.0736500662 + - -0.673961216 + - 1.4766819378 + - - -1.4589464165 + - 0.7561429201 + - -1.1686542436 + - - -2.2374746285 + - -0.8138371799 + - -1.0373492812 + - - -0.1623132601 + - -1.7171503201 + - 0.0668306133 + - - 0.106025797 + - -1.145713835 + - -1.5722256378 + - - 2.0034367292 + - -1.4510012031 + - 0.7481531758 + - - 2.7770897342 + - 0.0969555775 + - 0.8072191821 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -299,7 +388,7 @@ label: Butanamide molecular_weight: class: ScalarQuantity units: amu - value: 87.12040745227424 + value: 87.1205669412785 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index cf3f90939b..2ba8103abc 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -4,13 +4,42 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} 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: -94.11239593122406 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.18e-08 + - -0.0 + - -0.0 + - - -8.2e-09 + - 0.0 + - 1.15626398 + - - -8.2e-09 + - -0.0 + - -1.15626398 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -80.8133331157047 + value: -80.81333311570468 class: ThermoData xyz_dict: coords: @@ -107,7 +136,7 @@ label: Carbon dioxide molecular_weight: class: ScalarQuantity units: amu - value: 44.00950200445693 + value: 44.00944239980716 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index e55e5bacb1..cd3ab3e561 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 S u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} 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: 26.0612247689475 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.9242e-06 + - 0.0 + - 1.5458886458 + - - -3.15958e-05 + - 0.0 + - -4.2e-09 + - - 5.9242e-06 + - 0.0 + - -1.5458886442 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -107,7 +136,7 @@ label: Carbon disulfide molecular_weight: class: ScalarQuantity units: amu - value: 76.14070721302824 + value: 76.15564562837554 multiplicity: 1 reference_data: CATCH: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index 782eefd6ec..a40342c225 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 C u0 p1 c-1 {2,T} 2 O u0 p1 c+1 {1,T} 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: -27.58746503269327 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6419460286 + - - 0.0 + - 0.0 + - -0.4814595214 + isotopes: + - 12 + - 16 + symbols: + - C + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -91,7 +115,7 @@ label: Carbon monoxide molecular_weight: class: ScalarQuantity units: amu - value: 28.010101539606868 + value: 28.010041934957105 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index b72171ad4b..0f72f52b55 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 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: -146.1193094025918 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.08363806 + - 0.0 + - 0.6750416288 + - - 0.0 + - 0.0 + - -0.0977854513 + - - 0.0 + - 0.0 + - -1.2978092113 + - - -1.08363806 + - 0.0 + - 0.6750416287 + - - 1.84406399 + - 0.0 + - 0.0842601688 + - - -1.84406399 + - 0.0 + - 0.0842601687 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -155,7 +199,7 @@ label: Carbonic acid molecular_weight: class: ScalarQuantity units: amu - value: 62.02478271426648 + value: 62.024785042573114 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index 50b5871d15..6831de9768 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} 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: -34.43512872493795 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 3.3e-09 + - -1.6741648173 + - - 0.0 + - -7.6e-09 + - -0.5244541973 + - - 0.0 + - 1.2e-09 + - 1.0337527327 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -107,7 +136,7 @@ label: Carbonoxidesulfide molecular_weight: class: ScalarQuantity units: amu - value: 60.075104608742585 + value: 60.08254401409135 multiplicity: 1 reference_data: CATCH: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index 80acf9315b..d62f8593e1 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 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: -13.9506678648311 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5601724027 + - - 0.0 + - 0.0 + - -1.0581034273 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -91,7 +115,7 @@ label: Chlorine fluoride molecular_weight: class: ScalarQuantity units: amu - value: 54.45140683475988 + value: 54.45054629262891 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index dd7bc32a3f..4a2b4683f2 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 O u1 p2 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: 24.740043180548003 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4984400064 + - - 0.0 + - 0.0 + - -1.0591850136 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -92,7 +116,7 @@ label: Chlorine monoxide molecular_weight: class: ScalarQuantity units: amu - value: 51.45240260713646 + value: 51.45154206500549 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index 67b540c0e9..11a568b307 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {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: 17.717551058157298 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.39327597 + - -0.0 + - 0.1782404952 + - - 0.0 + - 0.0 + - -0.7575221048 + - - -1.39327597 + - -0.0 + - 0.1782404952 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -107,7 +136,7 @@ label: Chloro hypochlorite molecular_weight: class: ScalarQuantity units: amu - value: 86.90540474942287 + value: 86.90368366516093 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index fc06a5540a..c95dfcdafe 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 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: 54.27066678513271 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 6.99e-08 + - -2.11838e-05 + - 1.8067784827 + - - -3.6e-08 + - 8.93596e-05 + - 0.6115966827 + - - 6.0e-10 + - -1.62582e-05 + - -1.0224119573 + - - -2.141e-07 + - -0.0001326654 + - 2.8707522827 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -123,7 +157,7 @@ label: Chloroacetylene molecular_weight: class: ScalarQuantity units: amu - value: 60.48234441427979 + value: 60.48139562932748 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index 5647502b14..53556a9bc2 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -103,7 +103,7 @@ label: Chlorobenzene molecular_weight: class: ScalarQuantity units: amu - value: 112.55690920322606 + value: 112.55584586558747 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Chlorodioxidanyl.yml b/input/reference_sets/main/Chlorodioxidanyl.yml index c1341fb6cd..df7a9f0c2f 100644 --- a/input/reference_sets/main/Chlorodioxidanyl.yml +++ b/input/reference_sets/main/Chlorodioxidanyl.yml @@ -79,7 +79,7 @@ label: Chlorodioxidanyl molecular_weight: class: ScalarQuantity units: amu - value: 67.45180307198653 + value: 67.45094252985555 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index 1c088a3065..12c3300dd4 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,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: -26.935350741288595 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6017947975 + - -0.3528338971 + - -2.53e-08 + - - 0.4740838456 + - 0.6535943535 + - 7.778e-07 + - - -1.1249729296 + - -0.15133988 + - -1.501e-07 + - - 2.5600190495 + - 0.1722641025 + - -0.000177926 + - - 1.5582196023 + - -0.98865141 + - 0.8846350766 + - - 1.5580093616 + - -0.9888710533 + - -0.8844650472 + - - 0.4965081654 + - 1.2867330378 + - 0.884959579 + - - 0.4965117657 + - 1.286740544 + - -0.8849536447 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -187,7 +241,7 @@ label: Chloroethane molecular_weight: class: ScalarQuantity units: amu - value: 64.51410490419879 + value: 64.51327998515927 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index 6ae54c9ba5..0a415feb4b 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -6,6 +6,45 @@ 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='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: -26.05208061844235 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0003271528 + - 0.0008400068 + - -0.4546315095 + - - -0.1607232603 + - -1.6680579769 + - 0.0835647192 + - - 1.526129506 + - 0.6948406555 + - 0.0837161737 + - - -1.3655339094 + - 0.9728887999 + - 0.0836739884 + - - 0.0002073658 + - 0.0005448244 + - -1.5384439255 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -139,7 +178,7 @@ label: Chloroform molecular_weight: class: ScalarQuantity units: amu - value: 119.37764762409579 + value: 119.3750373595313 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index ae935c0e7c..1f11820da2 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} 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: -5.765255021804894 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0166087015 + - -0.0558210623 + - -0.0 + - - -0.6915155608 + - 0.4424925355 + - 0.0 + - - -1.64165682 + - -0.2132496442 + - -0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -108,7 +137,7 @@ label: Chloroformyl molecular_weight: class: ScalarQuantity units: amu - value: 63.46310368189328 + value: 63.462183535112544 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index 0f51c06e16..c8d746d43a 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 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: -20.075158363649155 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1210193547 + - 1.6726e-06 + - -0.0001726113 + - - 0.6547408772 + - -9.639e-07 + - -1.46643e-05 + - - -1.4684281276 + - 0.8937464792 + - -0.5112538959 + - - -1.468466578 + - -0.8902706425 + - -0.5172632158 + - - -1.4675840787 + - -0.0034694866 + - 1.0298020732 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -139,7 +178,7 @@ label: Chloromethane molecular_weight: class: ScalarQuantity units: amu - value: 50.487523584482474 + value: 50.48669633713633 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index 0236ff6147..ac87d30fc7 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 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: 27.10807917496764 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1073621548 + - -0.0003215986 + - 0.0 + - - 0.580564903 + - 2.61527e-05 + - -0.0 + - - -1.6127152115 + - 0.0007424975 + - 0.95175391 + - - -1.6127152115 + - 0.0007424975 + - -0.95175391 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -46,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.69758455321713 + value: 26.69758455321711 class: ThermoData xyz_dict: coords: @@ -90,7 +124,7 @@ label: Chloromethyl molecular_weight: class: ScalarQuantity units: amu - value: 49.47958346200272 + value: 49.47872524817838 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index 09365ad879..1a8dcad04c 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -5,13 +5,42 @@ adjacency_list: | 2 C u0 p1 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: 75.34396768113467 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1688470983 + - 0.176800003 + - -0.0 + - - -0.5026495827 + - -0.0111364174 + - 0.0 + - - 1.531960316 + - -0.8714809217 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 83.07540862755448 + value: 83.07540862755445 class: ThermoData xyz_dict: coords: @@ -108,7 +137,7 @@ label: Chloromethylene molecular_weight: class: ScalarQuantity units: amu - value: 48.47164333952298 + value: 48.470754159220434 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index 766c1551ef..2e3190b696 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -5,6 +5,40 @@ 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='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: 30.634761432215264 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6620308732 + - -0.0643528164 + - 0.3794162941 + - - 0.5434517044 + - 0.4182219939 + - -0.8062585269 + - - -0.5434517044 + - -0.4182219939 + - -0.8062585269 + - - -1.6620308732 + - 0.0643528164 + - 0.3794162941 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -123,7 +157,7 @@ label: Chlorooxy hypochlorite molecular_weight: class: ScalarQuantity units: amu - value: 102.90480521427293 + value: 102.90308413001098 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index c6c7d5bf97..6802011dbe 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -6,13 +6,52 @@ 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='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: -172.04054802033744 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.3495194094 + - 0.0001816039 + - -4.28641e-05 + - - -0.8075323213 + - -0.7575495591 + - -0.9839424006 + - - -0.8081200275 + - 1.2308760095 + - -0.1638873833 + - - -0.8078473275 + - -0.4736818231 + - 1.1477326494 + - - 1.406389032 + - 0.000124043 + - 6.65527e-05 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -161.2864381269907 + value: -161.28643812699053 class: ThermoData xyz_dict: coords: @@ -139,7 +178,7 @@ label: Chlorotrifluoromethane molecular_weight: class: ScalarQuantity units: amu - value: 104.45891729446365 + value: 104.4579971476829 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index 204ac18043..f8dd4f873d 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} 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: 30.924573059291717 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -9.466e-07 + - -1.2595732143 + - - 0.0 + - 2.2587e-06 + - -0.0380199643 + - - 0.0 + - -8.658e-07 + - 1.1306415357 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -108,7 +137,7 @@ label: Cyanato molecular_weight: class: ScalarQuantity units: amu - value: 42.01684312568605 + value: 42.016902730335815 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index 9ab6f5b700..cf41d025d6 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -5,13 +5,47 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 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: -2.622769457124266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1088657602 + - 0.1085250118 + - 0.0 + - - -0.180030999 + - 0.0087281551 + - 0.0 + - - -1.3295549295 + - -0.0222102703 + - -0.0 + - - 1.5161444188 + - -0.7650971325 + - -0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.17927436962934 + value: 9.179274369629333 class: ThermoData xyz_dict: coords: @@ -123,7 +157,7 @@ label: Cyanic acid molecular_weight: class: ScalarQuantity units: amu - value: 43.024783248165804 + value: 43.02487381929377 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index 9267e4d4df..5ca3bcd493 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} 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: 1.7334067431040938 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -5.33957e-05 + - 1.1095845295 + - - 0.0 + - 0.0001680442 + - -0.1503530704 + - - -0.0 + - -7.53862e-05 + - -1.2977346205 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -107,7 +136,7 @@ label: Cyanic fluoride molecular_weight: class: ScalarQuantity units: amu - value: 45.015847353309475 + value: 45.01590695795924 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index 8b7a98289d..eeda24d85b 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u0 p1 c-1 {1,T} 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: 16.58015223283276 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6290567931 + - - 0.0 + - 0.0 + - -0.5391915369 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -91,7 +115,7 @@ label: Cyanide molecular_weight: class: ScalarQuantity units: amu - value: 26.017442660836 + value: 26.017502265485767 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index 0485db0baf..45087a562d 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} 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: 31.527957054577392 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -7.80164e-05 + - 0.9729985079 + - - 0.0 + - 0.0005340428 + - -0.6537639316 + - - -0.0 + - -0.0002682826 + - -1.8026272922 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -107,7 +136,7 @@ label: Cyanogen chloride molecular_weight: class: ScalarQuantity units: amu - value: 61.47044480312241 + value: 61.469643865641196 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Cyanogen.yml b/input/reference_sets/main/Cyanogen.yml index 5f1ad2ee80..6f4dd73ef0 100644 --- a/input/reference_sets/main/Cyanogen.yml +++ b/input/reference_sets/main/Cyanogen.yml @@ -5,6 +5,40 @@ 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='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: 74.45906221140297 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.7447e-06 + - 3.1966e-06 + - 1.8402911523 + - - -6.9845e-06 + - -3.45787e-05 + - 0.6930843023 + - - -2.3354e-06 + - 6.43952e-05 + - -0.6930842377 + - - 3.2439e-06 + - -2.87536e-05 + - -1.8402912077 + isotopes: + - 14 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - N LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -123,7 +157,7 @@ label: Cyanogen molecular_weight: class: ScalarQuantity units: amu - value: 52.034885321672 + value: 52.035004530971534 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index 3f83524011..9263e5eed6 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 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: 7.434805777702301 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -1.0760787007 + - 0.12902061 + - - 1.0760787007 + - -0.0 + - -0.12902061 + - - 0.0 + - 1.0760787007 + - 0.12902061 + - - -1.0760787007 + - 0.0 + - -0.12902061 + - - -8.2801e-06 + - -1.3967985812 + - 1.17257608 + - - 1.22804e-05 + - -1.9627759108 + - -0.50540816 + - - 1.9627759108 + - 1.22804e-05 + - 0.50540816 + - - 1.3967985812 + - -8.2801e-06 + - -1.17257608 + - - -1.22804e-05 + - 1.9627759108 + - -0.50540816 + - - 8.2801e-06 + - 1.3967985812 + - 1.17257608 + - - -1.3967985812 + - 8.2801e-06 + - -1.17257608 + - - -1.9627759108 + - -1.22804e-05 + - 0.50540816 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -251,7 +325,7 @@ label: Cyclobutane molecular_weight: class: ScalarQuantity units: amu - value: 56.106325278865256 + value: 56.106334592091784 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index b7192f4008..de4aa51f15 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 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: 39.59838499785578 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6989415673 + - -0.7785035226 + - -8.011e-06 + - - -0.694956868 + - 0.7819823912 + - 6.4029e-06 + - - 0.8119322041 + - 0.6636200561 + - -3.2716e-06 + - - 0.808467087 + - -0.6674905538 + - 1.43189e-05 + - - -1.1412529601 + - -1.235223236 + - -0.8878944636 + - - -1.1412770968 + - -1.2352338309 + - 0.8878623864 + - - -1.1349639186 + - 1.2405776695 + - -0.887987718 + - - -1.134977983 + - 1.240571899 + - 0.887996432 + - - 1.6005546655 + - 1.4062033648 + - -2.83807e-05 + - - 1.5929121578 + - -1.4145460912 + - -4.8914e-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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -219,7 +283,7 @@ label: Cyclobutene molecular_weight: class: ScalarQuantity units: amu - value: 54.09044503390576 + value: 54.09039241417589 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index d3100cddd1..faf69f2338 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 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: 11.481735789416312 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.8791608487 + - 0.1048505012 + - 0.0978755546 + - - -0.5266876458 + - 0.0014919871 + - -0.3927743436 + - - 0.4694367402 + - -1.0787798669 + - 0.1037574013 + - - 1.5782716083 + - -0.0096402698 + - 0.025806916 + - - 0.4767799222 + - 1.0700126717 + - 0.0723384635 + - - -2.4638047111 + - -0.6358149658 + - -0.2650836274 + - - -1.9024141575 + - 0.0465624288 + - 1.1081308413 + - - -0.5645970122 + - -0.0134471721 + - -1.4855856978 + - - 0.580090389 + - -1.9930014481 + - -0.4812208877 + - - 0.2522838254 + - -1.3465379444 + - 1.1415494624 + - - 2.3302356783 + - -0.0003284455 + - 0.8138776118 + - - 2.0855219231 + - -0.0249714368 + - -0.9399741793 + - - 0.2614463773 + - 1.3664444688 + - 1.1024776595 + - - 0.5885598791 + - 1.9686338738 + - -0.5340706882 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -189,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.10635823322473 + value: 11.106358233224725 class: ThermoData xyz_dict: coords: @@ -283,7 +367,7 @@ label: Cyclobutylamine molecular_weight: class: ScalarQuantity units: amu - value: 71.1210069874242 + value: 71.12116647642844 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index 4bd5e562a5..f4e41be555 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 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: -28.009310861770594 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.391985533 + - -1.4030910149 + - 0.2287963367 + - - -1.4113368714 + - -0.362174531 + - -0.228829113 + - - -1.0193417377 + - 1.0409687559 + - 0.2286491916 + - - 0.3920295154 + - 1.4031150758 + - -0.2287140788 + - - 1.4113708762 + - 0.3621474018 + - 0.2288739565 + - - 1.0193181152 + - -1.0409382693 + - -0.2287408911 + - - -0.4097707625 + - -1.4659890828 + - 1.3235405091 + - - -0.6684425255 + - -2.3931081227 + - -0.1435439994 + - - -1.4750938096 + - -0.3787560574 + - -1.3235484025 + - - -2.4067601437 + - -0.6172301239 + - 0.1442315091 + - - -1.7383993432 + - 1.7753913139 + - -0.1437340857 + - - -1.065331495 + - 1.0877386861 + - 1.3233547463 + - - 0.6684208515 + - 2.3931455299 + - 0.1436262405 + - - 0.4098259832 + - 1.465990008 + - -1.3234514413 + - - 2.4067982256 + - 0.6171823148 + - -0.1441675565 + - - 1.4750385376 + - 0.3785598358 + - 1.3235984546 + - - 1.7383884134 + - -1.7754868349 + - 0.1433542395 + - - 1.0649998795 + - -1.0876019767 + - -1.3234726251 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -347,7 +451,7 @@ label: Cyclohexane molecular_weight: class: ScalarQuantity units: amu - value: 84.15948791829788 + value: 84.15950188813767 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index fcd47f2bcd..cbc45ea9d2 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -18,6 +18,105 @@ 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: -53.504103445491474 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2770130767 + - -8.00018e-05 + - 0.3579884717 + - - -1.1493926402 + - -5.04821e-05 + - -0.0694670749 + - - -0.3898681808 + - 1.2780243499 + - -0.3549805769 + - - 1.0036060743 + - 1.2583919143 + - 0.2826146484 + - - 1.777379698 + - 0.0001528767 + - -0.0986424467 + - - 1.0038917021 + - -1.2582920319 + - 0.2825027345 + - - -0.389707818 + - -1.2781123351 + - -0.3548496188 + - - -0.2858203262 + - 1.3589157626 + - -1.4438193076 + - - -0.9884211392 + - 2.1220963685 + - -0.0132548558 + - - 0.8988579431 + - 1.3026127236 + - 1.3719169976 + - - 1.5549489348 + - 2.1536049564 + - -0.0131628847 + - - 1.9649812101 + - 0.0001893763 + - -1.1787982668 + - - 2.7552713422 + - 0.0002234511 + - 0.3884566328 + - - 0.8993579213 + - -1.3028218281 + - 1.3718094747 + - - 1.555371965 + - -2.1533438048 + - -0.0135472717 + - - -0.2858419014 + - -1.3592802254 + - -1.443697685 + - - -0.9880543488 + - -2.1222425161 + - -0.0128766013 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -331,7 +430,7 @@ label: Cyclohexanone molecular_weight: class: ScalarQuantity units: amu - value: 98.14300813818845 + value: 98.14296017507183 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index c5a5280100..49c1b4cd2f 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 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: 33.46075639088873 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0163699283 + - -1.2109538844 + - 1.24386e-05 + - - -1.1758561556 + - -0.2638011081 + - -9.1379e-06 + - - -0.719577104 + - 0.9945859973 + - 6.7459e-06 + - - 0.746251699 + - 0.9749058466 + - 6.7253e-06 + - - 1.1684597293 + - -0.2953656722 + - -9.1027e-06 + - - -0.025540764 + - -1.8677977466 + - -0.8773272281 + - - -0.0255408595 + - -1.8677808883 + - 0.8773673718 + - - -2.2112051802 + - -0.5751888353 + - -4.08061e-05 + - - -1.3230486956 + - 1.892518244 + - -2.2669e-06 + - - 1.3729955713 + - 1.8566840611 + - -2.4693e-06 + - - 2.1948904855 + - -0.6346619104 + - -4.06165e-05 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -156,7 +225,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.31142955715085 + value: 43.311429557150824 class: ThermoData xyz_dict: coords: @@ -235,7 +304,7 @@ label: Cyclopentadiene molecular_weight: class: ScalarQuantity units: amu - value: 66.10114610866256 + value: 66.10103388428294 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 3a0f27181b..8fea990f30 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {1,S} 17 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: -11.708982619841311 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.6281014739 + - 1.33192e-05 + - 0.7439125328 + - - -0.8749440615 + - 0.000340475 + - -0.5087388749 + - - 0.0833035212 + - 1.1902941053 + - -0.5271561787 + - - 1.2488075579 + - 0.7729640148 + - 0.3849105703 + - - 1.247863695 + - -0.7737427026 + - 0.3852435739 + - - 0.0829280473 + - -1.1898764632 + - -0.5279565982 + - - -2.2242005131 + - 0.8149190984 + - 0.8040119714 + - - -2.2242020329 + - -0.8149321564 + - 0.8035668925 + - - -1.5244502756 + - 0.0007148884 + - -1.3951472279 + - - 0.4320862035 + - 1.3465422317 + - -1.5517202203 + - - -0.3967023191 + - 2.1173791784 + - -0.2050729724 + - - 1.0920149486 + - 1.1489079772 + - 1.3957867822 + - - 2.1957713014 + - 1.1847035828 + - 0.0325950122 + - - 2.1947514288 + - -1.1869330422 + - 0.0344289786 + - - 1.089079752 + - -1.1489861254 + - 1.3960751211 + - - 0.4322846346 + - -1.3450473304 + - -1.5525065744 + - - -0.3974753702 + - -2.1172381131 + - -0.2072204476 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -331,7 +430,7 @@ label: Cyclopentanamine molecular_weight: class: ScalarQuantity units: amu - value: 85.1475883071405 + value: 85.14775012445139 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index 6ed16244a1..fcaefe9e91 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -210,7 +210,7 @@ label: Cyclopentane molecular_weight: class: ScalarQuantity units: amu - value: 70.13290659858157 + value: 70.13291824011473 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index 0a7705d610..6042dc0e50 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 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: -11.79849896319958 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1262758392 + - 6.63056e-05 + - -0.0329685246 + - - -0.3521886637 + - 0.0006970581 + - -0.3785250247 + - - 0.4350580842 + - 1.1954935589 + - 0.1548511985 + - - 1.9019725581 + - 0.7760343114 + - -0.0188405522 + - - 1.9028041713 + - -0.7755865845 + - -0.0139675313 + - - 0.4346842968 + - -1.196342184 + - 0.1507605682 + - - -2.0262365255 + - -0.0013182882 + - 1.3031793215 + - - -0.3072529354 + - 0.0028271569 + - -1.4728135411 + - - 0.1832103637 + - 2.1262411962 + - -0.3538844479 + - - 0.1981386445 + - 1.3304248816 + - 1.2147614136 + - - 2.2932493058 + - 1.1517053759 + - -0.9661111757 + - - 2.5344865188 + - 1.1904547907 + - 0.7667025128 + - - 2.303648579 + - -1.1572367608 + - -0.9547335673 + - - 2.5283180073 + - -1.1836631819 + - 0.7804548568 + - - 0.1854414142 + - -2.1242094764 + - -0.3644706912 + - - 0.1934273745 + - -1.3380635434 + - 1.2087397608 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - 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: @@ -315,7 +409,7 @@ label: Cyclopentanethiol molecular_weight: class: ScalarQuantity units: amu - value: 102.19790966771728 + value: 102.20542031924896 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index 7a52e4516e..7196458c74 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 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: 9.65463384508593 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0015909752 + - -1.2193316695 + - -0.1336317702 + - - -1.2285298845 + - -0.316388996 + - 0.1025271368 + - - -0.6613350858 + - 1.0706400983 + - -0.0466536145 + - - 0.6641961381 + - 1.0689507871 + - -0.0466586028 + - - 1.227708015 + - -0.3195639244 + - 0.1025277987 + - - -0.0021169598 + - -1.5617386348 + - -1.1706701304 + - - -0.0028017053 + - -2.1082664586 + - 0.4978692266 + - - -1.6481686934 + - -0.4479621075 + - 1.106419692 + - - -2.0379286629 + - -0.5220657325 + - -0.6017612821 + - - -1.2798983029 + - 1.9584282419 + - -0.1026284991 + - - 1.2848550332 + - 1.9552617194 + - -0.1026162744 + - - 2.0365428302 + - -0.5273129073 + - -0.6017568882 + - - 1.6468272148 + - -0.452181894 + - 1.1064784679 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -267,7 +346,7 @@ label: Cyclopentene molecular_weight: class: ScalarQuantity units: amu - value: 68.11702635362207 + value: 68.11697606219883 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index 5ec2ae9023..2d9f17e33d 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 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: 125.34201267182254 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8225460027 + - 0.1675215015 + - -0.0 + - - -0.757233843 + - 0.3446144597 + - -0.0 + - - -0.2738036066 + - -0.8309497019 + - 0.0 + - - 1.3646346512 + - 0.387221877 + - 0.9168361 + - - 1.3646346512 + - 0.387221877 + - -0.9168361 + - - -1.4783206208 + - 1.1384386909 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -156,7 +200,7 @@ label: Cycloprop-1-enyl molecular_weight: class: ScalarQuantity units: amu - value: 39.05592359170969 + value: 39.055837677194994 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index 4b8dcbd3c2..2533e8094b 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -8,13 +8,57 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,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: 116.9749377937389 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4169919326 + - 0.0129521894 + - 0.65258329 + - - -0.4169919326 + - 0.0129521894 + - -0.65258329 + - - 0.8712782691 + - -0.1375839284 + - 0.0 + - - -0.977351974 + - 0.0693808979 + - 1.56966408 + - - -0.977351974 + - 0.0693808979 + - -1.56966408 + - - 1.7309375245 + - 0.5313155017 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 140.11516368986864 + value: 140.11516368986858 class: ThermoData xyz_dict: coords: @@ -156,7 +200,7 @@ label: Cycloprop-2-enyl molecular_weight: class: ScalarQuantity units: amu - value: 39.05592359170969 + value: 39.055837677194994 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index e757baf8d3..e69aa06955 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -10,13 +10,72 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,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: 14.14271489334472 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.2647817048 + - -0.8236146605 + - 0.0 + - - -0.5807742865 + - 0.6413931659 + - -0.0 + - - 0.8459018822 + - 0.1825866471 + - 0.0 + - - -0.4450222546 + - -1.3820874371 + - -0.90909361 + - - -0.4450222546 + - -1.3820874371 + - 0.90909361 + - - -0.9756307368 + - 1.0753001773 + - -0.90917463 + - - -0.9756307368 + - 1.0753001773 + - 0.90917463 + - - 1.4196153187 + - 0.305691802 + - -0.90911211 + - - 1.4196153187 + - 0.305691802 + - 0.90911211 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.73273511426426 + value: 30.732735114264237 class: ThermoData xyz_dict: coords: @@ -134,7 +193,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.265561707448665 + value: 14.265561707448654 class: ThermoData xyz_dict: coords: @@ -203,7 +262,7 @@ label: Cyclopropane molecular_weight: class: ScalarQuantity units: amu - value: 42.07974395914894 + value: 42.079750944068834 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index e40e540d17..20b9d32dcf 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 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: 46.44057716804185 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2333979637 + - 0.2370654587 + - -0.0 + - - -1.1467270659 + - -0.1337540783 + - 0.0 + - - 0.2198745144 + - -0.5827586679 + - 0.0 + - - 1.2515196549 + - 0.2271068293 + - 0.74480935 + - - 1.2515196549 + - 0.2271068293 + - -0.74480935 + - - 0.3288086288 + - -1.6591859637 + - 0.0 + - - 2.0198916045 + - -0.3284272762 + - 1.26447159 + - - 0.9040366793 + - 1.1151884153 + - 1.25402209 + - - 0.9040366793 + - 1.1151884153 + - -1.25402209 + - - 2.0198916045 + - -0.3284272762 + - -1.26447159 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -219,7 +283,7 @@ label: Cyclopropanecarbonitrile molecular_weight: class: ScalarQuantity units: amu - value: 67.08924649750519 + value: 67.08928212059665 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index 91f5307097..f978d28f8e 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,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: 69.00103567270068 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.85827083 + - -3.179e-07 + - -0.0 + - - -0.49801715 + - 8.591e-07 + - -0.64235386 + - - -0.49801715 + - 8.591e-07 + - 0.64235386 + - - 1.4543184284 + - 0.912206697 + - -0.0 + - - 1.4543150516 + - -0.912208723 + - -0.0 + - - -1.04102633 + - -3.188e-06 + - -1.57051526 + - - -1.04102633 + - -3.188e-06 + - 1.57051526 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -171,7 +220,7 @@ label: Cyclopropene molecular_weight: class: ScalarQuantity units: amu - value: 40.06386371418944 + value: 40.063808766152945 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index fb62d0aa81..0e18dedf30 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 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: 118.57286842297657 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.65917548 + - 0.0 + - 0.319813116 + - - 0.0 + - 0.0 + - -0.925413084 + - - -0.65917548 + - 0.0 + - 0.319813116 + - - 1.59408446 + - 0.0 + - 0.857360556 + - - -1.59408446 + - 0.0 + - 0.857360556 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -90,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 124.00074635740174 + value: 124.00074635740165 class: ThermoData xyz_dict: coords: @@ -139,7 +178,7 @@ label: Cyclopropenylidene molecular_weight: class: ScalarQuantity units: amu - value: 38.04798346922994 + value: 38.04786658823705 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 97fe5debb5..72431c1502 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -5,13 +5,42 @@ adjacency_list: | 2 N u1 p1 c0 {1,D} 3 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: 60.31411551300998 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6543094924 + - -0.0542584304 + - -0.0 + - - -0.4926921933 + - 0.1517086258 + - -0.0 + - - -1.1313210941 + - -0.6821513677 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 49.630193056863575 + value: 49.630193056863554 class: ThermoData xyz_dict: coords: @@ -108,7 +137,7 @@ label: Diazenyl molecular_weight: class: ScalarQuantity units: amu - value: 29.02142329463812 + value: 29.021692679715375 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 9936d2b9db..1c74559c0d 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -4,13 +4,42 @@ adjacency_list: | 2 N u0 p1 c0 {1,T} 3 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: 247.4529982238913 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.3163e-06 + - 0.6466162467 + - - -0.0 + - -1.70179e-05 + - -0.4364052233 + - - 0.0 + - 6.09111e-05 + - -1.4714771633 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 240.35135780889263 + value: 240.3513578088925 class: ThermoData xyz_dict: coords: @@ -68,7 +97,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 246.85540359932435 + value: 246.85540359932423 class: ThermoData xyz_dict: coords: @@ -106,7 +135,7 @@ label: Diazynium molecular_weight: class: ScalarQuantity units: amu - value: 29.02142329463812 + value: 29.021692679715375 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Dibromine.yml b/input/reference_sets/main/Dibromine.yml index a2360f5c73..8a5e4b0490 100644 --- a/input/reference_sets/main/Dibromine.yml +++ b/input/reference_sets/main/Dibromine.yml @@ -110,7 +110,7 @@ reference_data: uncertainty: 0.3 uncertainty_type: +|- units: kJ/mol - value: 190.20000000000005 + 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 8122ef47e8..5da99c4517 100644 --- a/input/reference_sets/main/Dibromophosgene.yml +++ b/input/reference_sets/main/Dibromophosgene.yml @@ -123,7 +123,7 @@ label: Dibromophosgene molecular_weight: class: ScalarQuantity units: amu - value: 187.81810987851648 + value: 187.81805027386673 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index c4fbe68601..b632271ea9 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 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: 0.02259378118112597 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.99038097 + - - 0.0 + - 0.0 + - -0.99038097 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -91,7 +115,7 @@ label: Dichlorine molecular_weight: class: ScalarQuantity units: amu - value: 70.90600428457283 + value: 70.90428320031086 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index 4053b19250..5252e50891 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -5,6 +5,40 @@ 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='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: 55.31176143988085 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.179e-07 + - 2.68e-08 + - 2.2314591437 + - - 1.075e-06 + - -7.12e-08 + - 0.5975166337 + - - -9.491e-07 + - -8.38e-08 + - -0.5975115263 + - - 7.34e-08 + - 2.8e-08 + - -2.2314609463 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -123,7 +157,7 @@ label: Dichloroacetylene molecular_weight: class: ScalarQuantity units: amu - value: 94.92740643408645 + value: 94.92556614052496 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index c67d5f2f70..44e9f848dd 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,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: -23.609274780509583 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7623029386 + - - -1.46901786 + - -0.0 + - -0.2152993614 + - - 1.46901786 + - 0.0 + - -0.2152993614 + - - 0.0 + - -0.89578892 + - 1.3731803286 + - - -0.0 + - 0.89578892 + - 1.3731803286 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -139,7 +178,7 @@ label: Dichloromethane molecular_weight: class: ScalarQuantity units: amu - value: 84.93258560428913 + value: 84.9308668483338 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index a1e2713431..36b44c840e 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -6,6 +6,40 @@ 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='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: 20.13991204150532 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0779204706 + - -0.6766768236 + - -0.0 + - - -0.0075800572 + - 0.1699025329 + - -1.46213014 + - - -0.0075800572 + - 0.1699025329 + - 1.46213014 + - - -0.2098008787 + - -1.7166251761 + - -0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -124,7 +158,7 @@ label: Dichloromethyl molecular_weight: class: ScalarQuantity units: amu - value: 83.92464548180938 + value: 83.92289575937588 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index eea104b19f..452626c70c 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -5,13 +5,42 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {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: 52.9599295829923 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.83756178 + - - -1.39336152 + - 0.0 + - -0.14780502 + - - 1.39336152 + - -0.0 + - -0.14780502 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.007544363370116 + value: 60.00754436337007 class: ThermoData xyz_dict: coords: @@ -108,7 +137,7 @@ label: Dichloromethylene molecular_weight: class: ScalarQuantity units: amu - value: 82.91670535932964 + value: 82.91492467041792 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index ce8c5556ff..c510b3a0f1 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 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: -48.732247866559185 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.6839083807 + - 0.1036193629 + - -0.0485009925 + - - 1.3527832113 + - 0.7865061776 + - 0.2158744776 + - - -8.155e-06 + - -0.2361043229 + - -0.407611192 + - - -1.5634e-06 + - -1.4811240604 + - 0.3975604882 + - - -1.3527691787 + - 0.7864782734 + - 0.215950243 + - - -2.6838923993 + - 0.1036348679 + - -0.048534371 + - - 2.8618724829 + - -0.0187574975 + - -1.1185621645 + - - 2.7020802273 + - -0.8823797669 + - 0.4165247917 + - - 3.5017855423 + - 0.6936470908 + - 0.3667923618 + - - 1.1822210655 + - 0.9243851442 + - 1.2865071245 + - - 1.2845383882 + - 1.7557371171 + - -0.2850491842 + - - -1.2845408717 + - 1.7557770454 + - -0.2848445144 + - - -1.1822502647 + - 0.9242164453 + - 1.28660921 + - - -2.7020850428 + - -0.8824553976 + - 0.4163018271 + - - -3.5017573078 + - 0.6935875789 + - 0.3668948768 + - - -2.8619013168 + - -0.0185282 + - -1.1186153041 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -211,7 +305,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.804136163101774 + value: -41.80413616310175 class: ThermoData xyz_dict: coords: @@ -315,7 +409,7 @@ label: Diethyl sulfoxide molecular_weight: class: ScalarQuantity units: amu - value: 106.18660905781051 + value: 106.19417931399197 multiplicity: 1 reference_data: CATCH: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index 0665c7b949..e8a60cc7c2 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 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: -27.34271939651158 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0001182368 + - 1.3071908255 + - -0.3742810876 + - - 5.78796e-05 + - 0.0096111332 + - 0.2191925429 + - - -1.2050359706 + - -0.6629472651 + - -0.2470904463 + - - -2.4649351756 + - -0.0375291537 + - 0.3180422128 + - - 1.2052078853 + - -0.6627610841 + - -0.2472531373 + - - 2.4650160652 + - -0.0374035225 + - 0.3181249006 + - - -0.0013695482 + - 1.9025638319 + - 0.3775026947 + - - -1.1237808197 + - -1.7009239128 + - 0.0847392936 + - - -1.2397283564 + - -0.6675388571 + - -1.3473883592 + - - -3.3445376984 + - -0.5988647408 + - -0.0018001392 + - - -2.5775438191 + - 0.9897563288 + - -0.028997393 + - - -2.4351545452 + - -0.0346724891 + - 1.4092778285 + - - 1.1239986781 + - -1.7008538192 + - 0.0842421297 + - - 1.2398804501 + - -0.6670316987 + - -1.3475561836 + - - 3.3447237393 + - -0.5983934488 + - -0.002010123 + - - 2.5773357524 + - 0.9900803469 + - -0.0284095249 + - - 2.4352000783 + - -0.0350799249 + - 1.4093594979 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -222,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.770845455200604 + value: -26.770845455200583 class: ThermoData xyz_dict: coords: @@ -331,7 +430,7 @@ label: Diethylhydroxylamine molecular_weight: class: ScalarQuantity units: amu - value: 89.13628769723374 + value: 89.1365091191944 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index fd5b7dfdde..90887a6a51 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 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: 0.7239522658833699 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.68773363 + - - 0.0 + - 0.0 + - -0.68773363 + isotopes: + - 19 + - 19 + symbols: + - F + - F LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index 6322502f1c..8e8491f5a7 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -6,6 +6,45 @@ 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='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: -120.77480685413668 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.3379924997 + - - 0.0 + - 1.07478301 + - -1.1189381397 + - - 0.0 + - -1.07478301 + - -1.1189381397 + - - -1.45431195 + - 0.0 + - 0.6520247503 + - - 1.45431195 + - -0.0 + - 0.6520247503 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -139,7 +178,7 @@ label: Difluorodichloromethane molecular_weight: class: ScalarQuantity units: amu - value: 120.91351474427658 + value: 120.91173405536486 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index a81ffb8dad..82baa3e5a1 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -5,6 +5,40 @@ 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='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: 9.699020850307791 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4368389775 + - -0.1162800438 + - 0.4721872282 + - - 0.4992762436 + - 0.3764652617 + - -0.5312106318 + - - -0.4992762436 + - -0.3764652617 + - -0.5312106318 + - - -1.4368389775 + - 0.1162800438 + - 0.4721872282 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index c339a87d58..1da220e071 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -5,13 +5,42 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {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: -47.86072801774551 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5941064025 + - - -1.02786735 + - -0.0 + - -0.1980354675 + - - 1.02786735 + - 0.0 + - -0.1980354675 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.60021817158963 + value: -37.60021817158959 class: ThermoData xyz_dict: coords: @@ -108,7 +137,7 @@ label: Difluoromethylene molecular_weight: class: ScalarQuantity units: amu - value: 50.00751045970376 + value: 50.007450855054 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index b8e11489e8..25fd21693a 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -5,6 +5,40 @@ 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='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: -145.88007365038234 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.1417333637 + - 1.5501e-06 + - -0.0 + - - -0.6295696199 + - 1.0595588331 + - -0.0 + - - -0.6295476125 + - -1.0595714768 + - 0.0 + - - 1.3102068637 + - 1.30616e-05 + - -0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -123,7 +157,7 @@ label: Difluorophosgene molecular_weight: class: ScalarQuantity units: amu - value: 66.00691092455382 + value: 66.00685131990406 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 3cd5a39887..1cd51dc069 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 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: -41.46412333774972 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1866877824 + - 0.1747029953 + - -0.0553911823 + - - 0.9940287523 + - 0.1852459507 + - 0.0191233897 + - - 0.114197457 + - 1.4128985164 + - 0.1886543981 + - - -1.2837980952 + - 1.0550893324 + - -0.2857979488 + - - -1.5611790335 + - -0.3733896265 + - 0.1832910416 + - - -0.0131514529 + - -1.2847697675 + - -0.0415522604 + - - 0.1198184868 + - 1.6535673066 + - 1.257233551 + - - 0.5692127346 + - 2.2496034583 + - -0.3396869108 + - - -2.0392905113 + - 1.7438396387 + - 0.0950967627 + - - -1.3218471898 + - 1.0897487393 + - -1.3770176505 + - - -2.3464888764 + - -0.8557749958 + - -0.3961709322 + - - -1.8439781397 + - -0.4013568682 + - 1.2368855217 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -251,7 +325,7 @@ label: Dihydro-2-(3H)-thiophenone molecular_weight: class: ScalarQuantity units: amu - value: 102.15484856789152 + value: 102.16229495816019 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index 078f899967..e60c35295c 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 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: -32.86329369601042 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3500839343 + - -0.2760682523 + - 0.0054056457 + - - 1.1666382929 + - -0.0830608735 + - 0.0110966119 + - - 0.1412156316 + - -1.1997827491 + - -0.1667009638 + - - -1.4865232715 + - -0.4962240258 + - 0.1498603669 + - - -0.9274384734 + - 1.175996274 + - -0.2927758838 + - - 0.5099721037 + - 1.274446165 + - 0.1914108678 + - - 0.229900507 + - -1.5866002718 + - -1.1849019199 + - - 0.3603149493 + - -2.0114544263 + - 0.5250579154 + - - -0.9955991968 + - 1.3176235242 + - -1.3727038316 + - - -1.5891816499 + - 1.8929584804 + - 0.1892557329 + - - 0.5376975101 + - 1.4930949049 + - 1.2632792431 + - - 1.0982434198 + - 2.0369153206 + - -0.3191819683 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -251,7 +325,7 @@ label: Dihydro-3-(2H)-thiophenone molecular_weight: class: ScalarQuantity units: amu - value: 102.15484856789152 + value: 102.16229495816019 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index ffc027c7e0..767b258dbf 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 H 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: 0.09503561001880052 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.37229296 + - - 0.0 + - 0.0 + - -0.37229296 + isotopes: + - 1 + - 1 + symbols: + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -91,7 +115,7 @@ label: Dihydrogen molecular_weight: class: ScalarQuantity units: amu - value: 2.0158802449594986 + value: 2.015942177915895 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index a519bae128..263d08007a 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 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: -83.653568048409 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.8002985078 + - -0.5603442443 + - 0.2316720187 + - - -0.9686846937 + - 0.1620500095 + - -0.6503043016 + - - 4.2057e-06 + - 0.9243487301 + - -0.0001268282 + - - 0.9688337889 + - 0.1624112662 + - 0.6502627887 + - - 1.8002016642 + - -0.5605175383 + - -0.2315131943 + - - -2.512599038 + - -1.1121294241 + - -0.3792086322 + - - -2.3486922199 + - 0.1178009095 + - 0.8972893502 + - - -1.2259581283 + - -1.2631752641 + - 0.8418084741 + - - -0.4520901095 + - 1.5497001173 + - 0.7787271461 + - - 0.4519607153 + - 1.54956053 + - -0.7791734014 + - - 1.2257783369 + - -1.2642620085 + - -0.840525519 + - - 2.3477783677 + - 0.1171942266 + - -0.8982429441 + - - 2.5131851416 + - -1.111300978 + - 0.3794656516 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -267,7 +346,7 @@ label: Dimethoxymethane molecular_weight: class: ScalarQuantity units: amu - value: 76.09442513380856 + value: 76.09449405168485 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index 0286459b8a..755394a95f 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 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: -6.518984837929925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8260610667 + - -0.7930748109 + - 0.3707080694 + - - 0.8918147913 + - 0.4936767923 + - -0.4827003559 + - - -0.8917988534 + - 0.4936577481 + - 0.4827125477 + - - -1.8260780376 + - -0.7930447788 + - -0.3707258846 + - - 2.808957482 + - -0.8208197709 + - -0.1026507956 + - - 1.3519851299 + - -1.7667381179 + - 0.2565835937 + - - 1.9405335634 + - -0.5528325775 + - 1.4260529049 + - - -1.9404987938 + - -0.5527929227 + - -1.4260740694 + - - -1.3521289987 + - -1.7667692106 + - -0.2565842278 + - - -2.8090015635 + - -0.820682509 + - 0.1025844163 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -219,7 +283,7 @@ label: Dimethyl disulfide molecular_weight: class: ScalarQuantity units: amu - value: 94.19904902266354 + value: 94.21411363223027 multiplicity: 1 reference_data: CATCH: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index 38075647d9..73eb5a4ed9 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 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: -113.10489693649032 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5371292964 + - 1.6964490008 + - -0.223416137 + - - 0.0179996807 + - 0.4953845145 + - 0.3668031125 + - - 0.7608044309 + - -0.7714610455 + - -0.341108033 + - - 2.1290123031 + - -0.9231901435 + - 0.0337982945 + - - -1.379090541 + - 0.237409421 + - -0.3774145907 + - - -2.1365252423 + - -0.881240162 + - 0.0856548927 + - - 2.4496364925 + - -1.8855960495 + - -0.3579814685 + - - 2.7349313931 + - -0.126807254 + - -0.4007428436 + - - 2.243520983 + - -0.921442345 + - 1.1221260846 + - - -2.1138381701 + - -0.9471927659 + - 1.1769766939 + - - -3.159116908 + - -0.713620398 + - -0.243696544 + - - -1.7487965379 + - -1.8040905978 + - -0.3467407602 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -251,7 +325,7 @@ label: Dimethyl ester sulfurous acid molecular_weight: class: ScalarQuantity units: amu - value: 110.13224734807801 + value: 110.13981294764619 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index 0ba94a7392..d58a6f23e1 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,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: -43.63099001612793 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1639707848 + - -0.1938466372 + - 6.162e-07 + - - 2.0694e-06 + - 0.5871382892 + - 2.2749e-06 + - - -1.1639660855 + - -0.1938418443 + - -4.44e-08 + - - 1.2177826781 + - -0.8342146368 + - 0.8911298726 + - - 2.0174464857 + - 0.4831738564 + - -0.00017508 + - - 1.2176211867 + - -0.8344474705 + - -0.8909693416 + - - -1.2176765002 + - -0.8344065611 + - 0.8909939292 + - - -1.2177665612 + - -0.8342538449 + - -0.8911006019 + - - -2.0174520397 + - 0.4831732325 + - 9.95916e-05 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -203,7 +262,7 @@ label: Dimethyl ether molecular_weight: class: ScalarQuantity units: amu - value: 46.06844334924218 + value: 46.06850993881184 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index 191ce58381..4f71d4b3c0 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {7,S} 13 H u0 p0 c0 {7,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: -168.5024810886324 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9205602027 + - -1.1531081101 + - -0.0319049936 + - - -0.9359591985 + - -0.4295966904 + - -0.7871661192 + - - -5.12e-07 + - 0.5584168682 + - -4.5919e-06 + - - -0.743754278 + - 1.2370368613 + - 0.994199967 + - - 0.7436450793 + - 1.2370836516 + - -0.9942577721 + - - 0.9361372416 + - -0.4293769224 + - 0.7872258816 + - - 1.9205202669 + - -1.1531449252 + - 0.0319153024 + - - -2.4552442016 + - -1.7562937263 + - -0.7602265396 + - - -2.5977611146 + - -0.4587199603 + - 0.4620208764 + - - -1.4360123908 + - -1.7940276998 + - 0.7058355444 + - - 2.5970410693 + - -0.4589159885 + - -0.4631662255 + - - 2.4559987514 + - -1.7554229655 + - 0.7603994736 + - - 1.4356749372 + - -1.7949465402 + - -0.7048671704 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -267,7 +346,7 @@ label: Dimethyl sulfate molecular_weight: class: ScalarQuantity units: amu - value: 126.13164781292807 + value: 126.13921341249625 multiplicity: 1 reference_data: CATCH: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index 49ab41e9eb..b1c7eeaa60 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,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: -9.455516341313105 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3727047438 + - -0.5059087959 + - 1.97051e-05 + - - 1.2e-06 + - 0.652705971 + - -2.9795e-06 + - - -1.3727006425 + - -0.5059059536 + - 1.78136e-05 + - - 1.362281984 + - -1.1306276954 + - 0.8940413227 + - - 2.2906215506 + - 0.0807913421 + - -0.0042632803 + - - 1.3576228157 + - -1.1363758835 + - -0.8898943971 + - - -1.3582529421 + - -1.1356682516 + - -0.8904098496 + - - -2.2906046167 + - 0.0808226132 + - -0.0031778347 + - - -1.3617126 + - -1.131349164 + - 0.8935265984 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -203,7 +262,7 @@ label: Dimethyl sulfide molecular_weight: class: ScalarQuantity units: amu - value: 62.13404595352784 + value: 62.14161155309603 multiplicity: 1 reference_data: CATCH: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index f414c74607..3a3664f458 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -11,13 +11,77 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 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: -37.38157751476716 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3432297499 + - -0.7934286616 + - 0.1798224327 + - - -5.7176e-06 + - 0.2299579585 + - -0.4352279163 + - - -5.13845e-05 + - 1.4644747625 + - 0.3789324104 + - - 1.3432859416 + - -0.7933525064 + - 0.1798238023 + - - -2.2690468366 + - -0.2736231162 + - -0.0616711289 + - - -1.3282729392 + - -1.7663397689 + - -0.3124717915 + - - -1.2498572778 + - -0.8973976766 + - 1.2612896896 + - - 1.249746572 + - -0.8975695712 + - 1.2612499244 + - - 1.3285420277 + - -1.7661674947 + - -0.3126744738 + - - 2.2690538621 + - -0.2733408001 + - -0.0614122521 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.770296006636306 + value: -11.770296006636295 class: ThermoData xyz_dict: coords: @@ -219,7 +283,7 @@ label: Dimethyl sulfoxide molecular_weight: class: ScalarQuantity units: amu - value: 78.1334464183779 + value: 78.14101201794608 multiplicity: 1 reference_data: CATCH: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index dfe27fe91a..a075d74f81 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 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: -2.7006478595872565 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.20721174 + - -0.2215464584 + - 0.020025243 + - - 3.9125e-06 + - 0.5607580741 + - -0.1472704596 + - - -1.2072066 + - -0.2215402646 + - 0.0200246337 + - - 2.0825032304 + - 0.4261735614 + - -0.0464462456 + - - 1.252738181 + - -0.7691586771 + - 0.9756998171 + - - 1.2805830003 + - -0.958049614 + - -0.7844104833 + - - 1.02991e-05 + - 1.3352569762 + - 0.5008962454 + - - -1.2807663594 + - -0.9578666541 + - -0.784562755 + - - -1.2526384002 + - -0.7693691462 + - 0.9755786615 + - - -2.0824881787 + - 0.4262273726 + - -0.0461612832 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -219,7 +283,7 @@ label: Dimethylamine molecular_weight: class: ScalarQuantity units: amu - value: 45.083724592951064 + value: 45.083941358298446 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Dinitrogen dioxide.yml b/input/reference_sets/main/Dinitrogen dioxide.yml index 80349c529d..f48b78fd24 100644 --- a/input/reference_sets/main/Dinitrogen dioxide.yml +++ b/input/reference_sets/main/Dinitrogen dioxide.yml @@ -5,6 +5,40 @@ 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='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: 44.774523305308854 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.192314381 + - -0.5200672943 + - -1.7183e-05 + - - 0.9329644568 + - 0.5944850499 + - 2.50908e-05 + - - -0.9332118736 + - 0.5944227333 + - -2.50894e-05 + - - -1.1920978913 + - -0.520227016 + - 1.71817e-05 + isotopes: + - 16 + - 14 + - 14 + - 16 + symbols: + - O + - N + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -89,7 +123,7 @@ label: Dinitrogen dioxide molecular_weight: class: ScalarQuantity units: amu - value: 60.01228410185848 + value: 60.01252252045754 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index f81f8f1e31..24fd1dd706 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -8,6 +8,55 @@ 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='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: 4.181438622690022 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1413698691 + - -0.9893530753 + - 0.7083768367 + - - 1.2224373687 + - 0.0149176966 + - 0.0926268595 + - - 2.1251317273 + - 0.5670526831 + - -0.426290337 + - - 0.0007518134 + - 0.815346965 + - -0.0029547424 + - - -1.2225067333 + - 0.0157345111 + - -0.0927798292 + - - -1.1446213951 + - -0.9885786256 + - -0.7087380094 + - - -2.1225713206 + - 0.5687113711 + - 0.4297401005 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -171,7 +220,7 @@ label: Dinitrogen pentoxide molecular_weight: class: ScalarQuantity units: amu - value: 108.01048549640865 + value: 108.0107239150077 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index 6cae0fca97..f2ed5a1ee6 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -7,6 +7,50 @@ 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='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: 4.031304633463123 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.31334594 + - -1.08649734 + - -0.0 + - - 0.85777227 + - 0.0 + - -0.0 + - - 1.31334594 + - 1.08649734 + - -0.0 + - - -0.85777227 + - -0.0 + - 0.0 + - - -1.31334594 + - -1.08649734 + - 0.0 + - - -1.31334594 + - 1.08649734 + - 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: @@ -111,7 +155,7 @@ label: Dinitrogen tetraoxide molecular_weight: class: ScalarQuantity units: amu - value: 92.0110850315586 + value: 92.01132345015765 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index 38fd2b9b29..6cb241026f 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -6,6 +6,45 @@ 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='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: 21.24751068360226 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5728345847 + - -1.217259541 + - -0.0 + - - -0.6043426339 + - -0.0279233043 + - 0.0 + - - 0.9927335223 + - 0.7173849208 + - 0.0 + - - 1.7486292298 + - -0.1239584065 + - -0.0 + - - -1.5156366724 + - 0.737939033 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -100,7 +139,7 @@ label: Dinitrogen trioxide molecular_weight: class: ScalarQuantity units: amu - value: 76.01168456670852 + value: 76.01192298530759 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index eb886fe780..13fdf8cd7f 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 N u0 p1 c0 {1,T} 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: 0.1434237135203179 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.54412348 + - - 0.0 + - 0.0 + - -0.54412348 + isotopes: + - 14 + - 14 + symbols: + - N + - N LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -91,7 +115,7 @@ label: Dinitrogen molecular_weight: class: ScalarQuantity units: amu - value: 28.01348317215837 + value: 28.013721590757427 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index 1620f5a60d..515dee602c 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p3 c-1 {1,S} 3 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: -20.461066921724406 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6834573756 + - 0.1177213652 + - -0.0 + - - -0.7990656923 + - -0.0164849959 + - 0.0 + - - 0.9248665338 + - -0.8098909543 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -106,7 +135,7 @@ label: Dioxidanide molecular_weight: class: ScalarQuantity units: amu - value: 33.00674105217986 + value: 33.00677201865806 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index 9ba3fe1f90..bc124d119e 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -5,13 +5,42 @@ adjacency_list: | 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: 3.521467653938195 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5895340647 + - 0.1244571344 + - -0.0 + - - -0.7096744141 + - -0.0276795223 + - -0.0 + - - 0.9611227952 + - -0.7742208973 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.3367847859324378 + value: 1.3367847859324364 class: ThermoData xyz_dict: coords: @@ -108,7 +137,7 @@ label: Dioxidanyl molecular_weight: class: ScalarQuantity units: amu - value: 33.00674105217986 + value: 33.00677201865806 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index 56e42904e7..3dce04ac93 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,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: 1.2569752438464226 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7293157368 + - -6.8078e-06 + - -0.0 + - - -0.4360227274 + - 0.733055996 + - 0.0 + - - -0.436032252 + - -0.7330502958 + - -0.0 + - - 1.3002727072 + - -2.3775e-06 + - -0.92805748 + - - 1.3002727072 + - -2.3775e-06 + - 0.92805748 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -139,7 +178,7 @@ label: Dioxirane molecular_weight: class: ScalarQuantity units: amu - value: 46.025382249416424 + value: 46.02538457772306 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index 46e48da905..a14bce03fe 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 O u1 p2 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: 0.29070248828324047 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.59669645 + - - 0.0 + - 0.0 + - -0.59669645 + isotopes: + - 16 + - 16 + symbols: + - O + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -130,6 +154,6 @@ reference_data: zpe: class: ScalarQuantity units: kJ/mol - value: 9.419155000000003 + 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 75530ec279..6a2c4d4970 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -6,13 +6,52 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,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: 26.33683504195186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1619619506 + - -0.1940996522 + - 0.0 + - - 0.0020140436 + - 0.4559638765 + - -0.0 + - - -1.0565064799 + - -0.1993235213 + - 0.0 + - - -1.0050019257 + - -1.2833282386 + - 0.0 + - - -1.9677671486 + - 0.384355572 + - -0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.75046620377319 + value: 27.75046620377317 class: ThermoData xyz_dict: coords: @@ -139,7 +178,7 @@ label: Dioxymethyl molecular_weight: class: ScalarQuantity units: amu - value: 46.025382249416424 + value: 46.02538457772306 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index d3158ede3d..8d0205a535 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 S u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} 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: -13.29138699386493 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2694526824 + - -0.1646081004 + - -0.0 + - - -0.4961834442 + - 0.441312643 + - 0.0 + - - -1.5465384765 + - -0.5534090852 + - -0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -107,7 +136,7 @@ label: Disulfur monoxide molecular_weight: class: ScalarQuantity units: amu - value: 80.12940660312147 + value: 80.14440462311853 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index 59ab1277aa..6ca4a4711b 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 S u1 p2 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: 31.03467883848393 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.93847879 + - - 0.0 + - 0.0 + - -0.93847879 + isotopes: + - 32 + - 32 + symbols: + - S + - S LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -92,7 +116,7 @@ label: Disulfur molecular_weight: class: ScalarQuantity units: amu - value: 64.13000613827143 + value: 64.14500415826848 multiplicity: 3 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index 6f7f34f18f..93c3e9d00f 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -9,13 +9,67 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 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: -19.47949205796333 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7614981691 + - 1.99634e-05 + - 0.0001478035 + - - 0.7614986447 + - -1.92292e-05 + - -0.0001475609 + - - -1.1591176094 + - -0.0501805836 + - -1.0153912095 + - - -1.1588782239 + - -0.8546794733 + - 0.5509761353 + - - -1.1587443456 + - 0.9048964111 + - 0.4640953692 + - - 1.1588784798 + - 0.8545989164 + - -0.5511036762 + - - 1.1587422382 + - -0.9049640501 + - -0.4639640036 + - - 1.1591166075 + - 0.0503243743 + - 1.0153859296 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.614441711941783 + value: -15.614441711941772 class: ThermoData xyz_dict: coords: @@ -123,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.133097458368102 + value: -20.133097458368088 class: ThermoData xyz_dict: coords: @@ -187,7 +241,7 @@ label: Ethane molecular_weight: class: ScalarQuantity units: amu - value: 30.06904288439213 + value: 30.069109473961785 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 6d2bdf3c86..ed294247ca 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 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: 24.306150990331922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1439370876 + - -0.2291927833 + - -7.3853e-06 + - - 0.6343652826 + - 0.4308614324 + - 2.3555e-06 + - - 0.3856090313 + - 1.7287664845 + - 1.34118e-05 + - - -0.6342557161 + - -0.431177097 + - 2.4171e-06 + - - -0.3863947838 + - -1.7292723769 + - 1.32908e-05 + - - -2.1434819167 + - 0.2296103226 + - -7.3921e-06 + - - 1.1472764655 + - 2.383223149 + - 6.8088e-06 + - - -0.5808722715 + - 2.0321114148 + - 3.3693e-06 + - - 0.5797996395 + - -2.0334578537 + - 3.6132e-06 + - - -1.1486436995 + - -2.3831221041 + - 7.0938e-06 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -145,7 +209,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.80140146760761 + value: 24.801401467607608 class: ThermoData xyz_dict: coords: @@ -219,7 +283,7 @@ label: Ethanedithioamide molecular_weight: class: ScalarQuantity units: amu - value: 120.19665194986243 + value: 120.21189304507179 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index 4ecdd26968..748dd26597 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 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: -11.74835960237744 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6341210108 + - -0.3469566748 + - -0.052409602 + - - 0.4885590008 + - 0.639891478 + - 0.09076411 + - - -1.1573110452 + - -0.100218362 + - -0.0800395813 + - - 1.5849025208 + - -0.8665634767 + - -1.0100386564 + - - 1.6058976878 + - -1.0985460144 + - 0.7389975343 + - - 2.5944856839 + - 0.1706617135 + - 0.010966348 + - - 0.5280706832 + - 1.3918254269 + - -0.6995521979 + - - 0.5414754318 + - 1.1743242112 + - 1.0396621693 + - - -1.0739353537 + - -0.9258168875 + - 0.9704710554 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -203,7 +262,7 @@ label: Ethanethiol molecular_weight: class: ScalarQuantity units: amu - value: 62.13404595352784 + value: 62.14161155309603 multiplicity: 1 reference_data: CATCH: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 431aba7731..5d09f7e84c 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 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: -55.494994556546395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2178383802 + - -0.2207838213 + - -3.3228e-06 + - - -0.0847195033 + - 0.54496969 + - 6.9371e-06 + - - -1.1467341414 + - -0.3945736647 + - 9.4683e-06 + - - 1.2847790538 + - -0.8559379773 + - 0.8844994605 + - - 1.2846376213 + - -0.856102161 + - -0.8843977607 + - - 2.0672685739 + - 0.4648888883 + - -0.0001417021 + - - -0.1410814766 + - 1.1900954426 + - 0.8864748156 + - - -0.1410908762 + - 1.1900988546 + - -0.8864585763 + - - -1.9793530263 + - 0.0784310584 + - -7.36693e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -203,7 +262,7 @@ label: Ethanol molecular_weight: class: ScalarQuantity units: amu - value: 46.06844334924218 + value: 46.06850993881184 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 3f43c643da..94b7274bb7 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 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: -28.93725392191401 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1935731433 + - -0.2056717413 + - -0.0 + - - 0.0357092524 + - 0.4386485414 + - 0.0 + - - -1.1995016023 + - -0.1136527609 + - 0.0 + - - 1.2522483707 + - -1.2887382192 + - -0.0 + - - 2.1191904797 + - 0.3506991792 + - -0.0 + - - -0.0286736748 + - 1.5207535711 + - 0.0 + - - -1.1224467316 + - -1.0713532446 + - -0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -171,7 +220,7 @@ label: Ethenol molecular_weight: class: ScalarQuantity units: amu - value: 44.05256310428268 + value: 44.05256776089595 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index c6fb95db47..1ab0c050b4 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,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: -41.819222501568554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1744539054 + - -0.2028111842 + - 7.404e-07 + - - -0.2207422811 + - 0.4825892362 + - 1.7771e-06 + - - -1.2359334502 + - -0.3633209498 + - -7.79e-08 + - - 1.2621565559 + - -0.8440982129 + - 0.8845160535 + - - 1.2621415136 + - -0.8441281585 + - -0.8844936508 + - - 2.0061825342 + - 0.5205515962 + - -2.30056e-05 + - - -0.1826422737 + - 1.1977963601 + - 0.8870334225 + - - -0.1826404746 + - 1.1977777011 + - -0.8870473008 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -187,7 +241,7 @@ label: Ethoxide molecular_weight: class: ScalarQuantity units: amu - value: 45.060503226762435 + value: 45.06053884985389 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index 7ae3a0598d..a3b34be70c 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,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: -2.815655407386475 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1827428789 + - -0.1939372156 + - 7.926e-07 + - - -0.1795238956 + - 0.4769914645 + - -3.37e-08 + - - -1.2484873723 + - -0.3638953218 + - -3.7599e-06 + - - 1.296233209 + - -0.822973663 + - 0.8838731043 + - - 1.2961767383 + - -0.8230531334 + - -0.8838212805 + - - 1.9827719913 + - 0.5494943106 + - -6.64593e-05 + - - -0.3032889811 + - 1.1547121671 + - -0.8649164551 + - - -0.303307879 + - 1.1546574005 + - 0.8649566164 + 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: @@ -134,7 +188,7 @@ label: Ethoxy molecular_weight: class: ScalarQuantity units: amu - value: 45.060503226762435 + value: 45.06053884985389 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index d7f961c81c..0bd502ab0c 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 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: -15.849514098602564 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5095495156 + - -1.0142478764 + - -0.1148760959 + - - 1.7870820183 + - -0.1290917784 + - -0.0178629634 + - - 0.8442726704 + - 1.0019493111 + - 0.1141624594 + - - -0.4308377641 + - 0.7046246211 + - -0.3571782442 + - - -1.1212371489 + - -0.2620724662 + - 0.4208216205 + - - -2.4945755577 + - -0.4529720155 + - -0.1745344278 + - - 1.2267240942 + - 1.8362322802 + - -0.4746988573 + - - 0.8323923243 + - 1.3055089194 + - 1.1697055308 + - - -0.5613370773 + - -1.2056103087 + - 0.4216064277 + - - -1.1880465707 + - 0.0894540452 + - 1.4598703854 + - - -3.056224264 + - -1.1861868645 + - 0.4060353694 + - - -2.4190406324 + - -0.8103139132 + - -1.2019258071 + - - -3.047864263 + - 0.4867757017 + - -0.1745545558 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -267,7 +346,7 @@ label: Ethoxyacetonitrile molecular_weight: class: ScalarQuantity units: amu - value: 85.10452720731475 + value: 85.10462476336261 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index efa0415276..09459738c2 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 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: -32.5492073878767 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0390855856 + - -0.5814367367 + - -6.89955e-05 + - - 1.3482630866 + - 0.5536619493 + - -1.75393e-05 + - - 0.0125463276 + - 0.7153469629 + - 8.00953e-05 + - - -0.7807928583 + - -0.4587789213 + - 0.0001515839 + - - -2.2331263798 + - -0.0464061177 + - -0.0001200347 + - - 3.1182505829 + - -0.5301311157 + - -0.0001710726 + - - 1.5823708166 + - -1.5608950088 + - -2.49064e-05 + - - 1.8413057529 + - 1.5193904911 + - -6.41614e-05 + - - -0.5402418578 + - -1.0591170598 + - -0.8854057243 + - - -0.5404575722 + - -1.0588533917 + - 0.8859516583 + - - -2.4653928774 + - 0.5479613482 + - 0.8842621846 + - - -2.4650771022 + - 0.5477974703 + - -0.884698245 + - - -2.8717049687 + - -0.9311694784 + - -0.000160582 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -267,7 +346,7 @@ label: Ethoxyethene molecular_weight: class: ScalarQuantity units: amu - value: 72.10572574371531 + value: 72.10573505694184 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index f9589b98ef..d4f14b5df8 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -115,7 +115,7 @@ label: Ethyl acetate molecular_weight: class: ScalarQuantity units: amu - value: 88.10512620856537 + value: 88.1051355217919 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Ethyl bromide.yml b/input/reference_sets/main/Ethyl bromide.yml index 0b39a97717..65500a926b 100644 --- a/input/reference_sets/main/Ethyl bromide.yml +++ b/input/reference_sets/main/Ethyl bromide.yml @@ -187,7 +187,7 @@ label: Ethyl bromide molecular_weight: class: ScalarQuantity units: amu - value: 108.96510693136717 + value: 108.96514255445865 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index 9566310dfa..ac267d95a4 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,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: -123.3947006749091 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8807069293 + - 0.018886558 + - -0.4147283457 + - - 1.6027412312 + - 0.8002905226 + - -0.2277193397 + - - 0.8367302173 + - 0.2287174255 + - 0.8624552728 + - - -0.507633394 + - -0.5492128939 + - 0.5447814682 + - - -0.3368634869 + - -1.3545905768 + - -0.6438995602 + - - -1.3275480113 + - 0.783168609 + - 0.0698348421 + - - -2.6177083985 + - 0.5167131506 + - -0.4764795853 + - - 3.4637708738 + - 0.0032949706 + - 0.5067910776 + - - 2.6589655101 + - -1.0073504506 + - -0.7078875846 + - - 3.4842982552 + - 0.4819429949 + - -1.197813634 + - - 0.9985789193 + - 0.7989417867 + - -1.1349530328 + - - 1.7916162664 + - 1.8339547707 + - 0.0617098916 + - - -2.5339691233 + - 0.0011329502 + - -1.4339805292 + - - -3.0925514939 + - 1.485382405 + - -0.6147468327 + - - -3.2215632281 + - -0.0835981745 + - 0.2108163375 + isotopes: + - 12 + - 12 + - 16 + - 32 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - S + - O + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -200,7 +289,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -111.60887921502078 + value: -111.60887921502069 class: ThermoData xyz_dict: coords: @@ -299,7 +388,7 @@ label: Ethyl methyl sulfite molecular_weight: class: ScalarQuantity units: amu - value: 124.15882866779432 + value: 124.16639659566914 multiplicity: 1 reference_data: CATCH: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index dc53e3dbaf..564250bb55 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,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: -25.121323926395178 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5038940461 + - 0.1827823924 + - 0.6894299664 + - - 1.5376849419 + - 0.851333697 + - -0.2777749723 + - - 0.6435015324 + - -0.1205383332 + - -1.0413089113 + - - -0.4601565992 + - -1.14280441 + - -0.0382605835 + - - -1.481801751 + - 0.0958596182 + - 0.7897252191 + - - -2.3129325289 + - 0.9712071839 + - -0.1345102649 + - - 1.9688690634 + - -0.3850469694 + - 1.4520622818 + - - 3.1292316332 + - 0.9224332734 + - 1.1920399669 + - - 3.1639319765 + - -0.5120510452 + - 0.1641063679 + - - 2.0989870581 + - 1.431950579 + - -1.0169960547 + - - 0.9176374933 + - 1.5763863431 + - 0.2585127599 + - - 0.0559640334 + - 0.4112750141 + - -1.7919468486 + - - 1.2540064011 + - -0.848920931 + - -1.5813235997 + - - -2.1295982743 + - -0.4968215588 + - 1.4384377005 + - - -0.8566396042 + - 0.7044626181 + - 1.4465947115 + - - -2.9590104094 + - 1.6314947297 + - 0.44864924 + - - -1.6828670527 + - 1.6028279806 + - -0.7635369085 + - - -2.9400841736 + - 0.3630131762 + - -0.7877965027 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -347,7 +451,7 @@ label: Ethyl propyl sulfide molecular_weight: class: ScalarQuantity units: amu - value: 104.21378991267679 + value: 104.22136249716486 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index 6092b4559e..f639344bae 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -9,6 +9,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 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: 29.59912118586168 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6913758854 + - 0.0002586341 + - -0.002104343 + - - 0.7908334386 + - 4.3803e-06 + - -0.0163006211 + - - -1.1022303304 + - -0.8769648042 + - -0.5068211669 + - - -1.1018243376 + - 0.8933081669 + - -0.4780302526 + - - -1.0879292915 + - -0.0171538727 + - 1.0234836283 + - - 1.3470384951 + - -0.9264543854 + - 0.0358167423 + - - 1.3482001449 + - 0.9256868088 + - 0.0359808336 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -113,7 +162,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.83409567724848 + value: 28.834095677248477 class: ThermoData xyz_dict: coords: @@ -172,7 +221,7 @@ label: Ethyl molecular_weight: class: ScalarQuantity units: amu - value: 29.06110276191238 + value: 29.061138385003837 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index b75437f0e8..91007cad3c 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {8,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: 9.24569663384646 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3087217097 + - 0.0007869448 + - -0.2364267316 + - - 1.623831415 + - 1.198253737 + - -0.0943368081 + - - 0.2659263993 + - 1.1943926271 + - 0.185641998 + - - -0.4324919953 + - -0.0007223092 + - 0.3287407567 + - - 0.2671668362 + - -1.1945728878 + - 0.1842540182 + - - 1.6249648991 + - -1.1972613652 + - -0.0962220308 + - - -1.9166996894 + - -0.0029279688 + - 0.590640794 + - - -2.735742523 + - 0.0022829482 + - -0.7002575766 + - - 3.3706060893 + - 0.0010820305 + - -0.4515617304 + - - 2.1500896142 + - 2.1401986131 + - -0.1957708394 + - - -0.261989374 + - 2.1360183661 + - 0.2979588797 + - - -0.2600576426 + - -2.1368869406 + - 0.2948680821 + - - 2.1513000318 + - -2.1390495541 + - -0.1995144416 + - - -2.1787054967 + - -0.8825800416 + - 1.1845166442 + - - -2.1803796526 + - 0.8693486659 + - 1.1944397903 + - - -2.5085062141 + - -0.8758766611 + - -1.3083109282 + - - -2.5098004123 + - 0.8856691636 + - -1.3011603612 + - - -3.8066192528 + - 0.0006860012 + - -0.4876716137 + 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: @@ -347,7 +451,7 @@ label: Ethylbenzene molecular_weight: class: ScalarQuantity units: amu - value: 106.16500982285201 + value: 106.16484265043587 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index 162e81c4f8..89d7595761 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 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: -5.258687274575246 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4452793497 + - -0.3443976554 + - 0.0823689962 + - - 1.3135102873 + - 0.6197126875 + - -0.2501882102 + - - -0.0099350014 + - 0.2083429009 + - 0.3619926052 + - - -0.7114971691 + - -1.071972203 + - -0.1477751526 + - - -2.0614116006 + - -0.3389688997 + - -0.0063545875 + - - -1.2873124447 + - 0.9949298789 + - -0.0033879342 + - - 3.3858630952 + - -0.031115477 + - -0.3741003947 + - - 2.2207637868 + - -1.3523158987 + - -0.2753463488 + - - 2.6036875263 + - -0.4067035585 + - 1.1620649645 + - - 1.5718699484 + - 1.62763674 + - 0.0921796783 + - - 1.1942497235 + - 0.6877637796 + - -1.3376834665 + - - 0.0887835749 + - 0.1574718185 + - 1.4519813704 + - - -0.5700776176 + - -1.9971136839 + - 0.4118152917 + - - -0.4666642543 + - -1.2578265925 + - -1.1972424955 + - - -2.5237541573 + - -0.534923585 + - 0.9625556259 + - - -2.8083214973 + - -0.4942681734 + - -0.7848912329 + - - -1.2114765645 + - 1.4155429191 + - -1.0094161444 + - - -1.616724092 + - 1.7799714566 + - 0.6781488505 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -347,7 +451,7 @@ label: Ethylcyclobutane molecular_weight: class: ScalarQuantity units: amu - value: 84.15948791829788 + value: 84.15950188813767 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index d0299bc035..763cb10fb9 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 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: -92.60458637957518 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4343371672 + - -0.5672804881 + - -0.1884198345 + - - 0.7322141973 + - 0.5651115533 + - 0.2680890124 + - - -0.681338149 + - 0.5973711565 + - -0.2656449397 + - - -1.3309168251 + - -0.5687756823 + - 0.2184205307 + - - 0.8814424141 + - -1.3298751967 + - 0.0031202932 + - - 1.2769237319 + - 1.4451770382 + - -0.0788951829 + - - 0.7015486037 + - 0.5939971018 + - 1.3655533568 + - - -0.6563075837 + - 0.6016411533 + - -1.3616002764 + - - -1.1897347489 + - 1.5056853638 + - 0.0812969672 + - - -2.146491444 + - -0.7030723566 + - -0.2641451635 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -219,7 +283,7 @@ label: Ethylene glycol molecular_weight: class: ScalarQuantity units: amu - value: 62.067843814092235 + value: 62.0679104036619 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index 58e7070b19..0f8d2d8efe 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -7,13 +7,57 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 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: 13.37021059093477 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.66098851 + - 0.0 + - -0.0 + - - -0.66098851 + - -0.0 + - 0.0 + - - 1.22937033 + - 0.92311594 + - -0.0 + - - 1.22937033 + - -0.92311594 + - -0.0 + - - -1.22937033 + - 0.92311594 + - 0.0 + - - -1.22937033 + - -0.92311594 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.704308205734524 + value: 24.704308205734502 class: ThermoData xyz_dict: coords: @@ -101,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.522738840915714 + value: 16.522738840915707 class: ThermoData xyz_dict: coords: @@ -155,7 +199,7 @@ label: Ethylene molecular_weight: class: ScalarQuantity units: amu - value: 28.053162639432628 + value: 28.053167296045892 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index fe5bbba1ac..5c52ff3a38 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -13,13 +13,87 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 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: -2.7714192774482247 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4570034574 + - -0.5582124257 + - -0.2357604483 + - - 0.7255795438 + - 0.5863633335 + - 0.2817290382 + - - -0.6796198427 + - 0.5996145774 + - -0.2946417468 + - - -1.4119351791 + - -0.5895431999 + - 0.1336623109 + - - 2.34086957 + - -0.6768448209 + - 0.2385607478 + - - 0.9030518262 + - -1.3923892263 + - -0.0836875345 + - - 1.2383376675 + - 1.5055091781 + - -0.015964807 + - - 0.6517262876 + - 0.6038475539 + - 1.3822548188 + - - -0.6026572613 + - 0.5725982971 + - -1.3842529021 + - - -1.1751498711 + - 1.5407236246 + - -0.0193105211 + - - -1.7054646969 + - -0.5041690184 + - 1.0980436628 + - - -2.2419496769 + - -0.7308536752 + - -0.4234802511 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.07189998194968143 + value: 0.07189998194968136 class: ThermoData xyz_dict: coords: @@ -251,7 +325,7 @@ label: Ethylenediamine molecular_weight: class: ScalarQuantity units: amu - value: 60.09840630150999 + value: 60.09877324263511 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index df3862265e..66bc7254de 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 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: 84.92022000536554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.839005599 + - 0.1486711396 + - -1.4298e-05 + - - -0.6125250478 + - -0.0260740967 + - 3.4454e-06 + - - 1.6827026907 + - -0.5288614785 + - 0.0001076879 + - - -0.9595377887 + - -0.5757132921 + - -0.88494091 + - - -1.1220139655 + - 0.9414654567 + - -0.0018637771 + - - -0.9600342436 + - -0.5724729433 + - 0.8867621146 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -102,7 +146,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.77227924353019 + value: 84.77227924353018 class: ThermoData xyz_dict: coords: @@ -156,7 +200,7 @@ label: Ethylidene molecular_weight: class: ScalarQuantity units: amu - value: 28.053162639432628 + value: 28.053167296045892 multiplicity: 3 reference_data: ATcT: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index 3f94dc1c20..f756190383 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 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: 119.895246923127 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9331699268 + - -0.0335543372 + - 0.0 + - - 0.5022447401 + - -0.0217819749 + - 0.0 + - - 0.5836413994 + - 1.0892699189 + - 0.0 + - - 1.0009553255 + - -0.3786252811 + - 0.9098001658 + - - 1.0009553255 + - -0.3786252811 + - -0.9098001658 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -140,7 +179,7 @@ label: Ethylidyne molecular_weight: class: ScalarQuantity units: amu - value: 27.04522251695288 + value: 27.045196207087944 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 5c27a032ff..f9d101fbdb 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {4,D} 4 O u0 p2 c0 {3,D} 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: -9.56322560248039 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2482976048 + - -0.1065490951 + - -0.0 + - - 0.0051487241 + - 0.0181737908 + - 0.0 + - - -1.2118165105 + - 0.0131148929 + - 0.0 + - - 2.1738541108 + - 0.4253326825 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -123,7 +157,7 @@ label: Ethynol anion molecular_weight: class: ScalarQuantity units: amu - value: 41.028742736843434 + value: 41.028654494022106 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index f46bc8f1d4..820771ce0d 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 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: 25.245220244531687 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.323e-07 + - 1.00406e-05 + - 1.2836758414 + - - 4.53e-08 + - -2.96872e-05 + - 0.0936504514 + - - 2.74e-08 + - 1.06293e-05 + - -1.1789507486 + - - 8.754e-07 + - 2.22153e-05 + - 2.3465989814 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -79,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.97824489134644 + value: 29.978244891346417 class: ThermoData xyz_dict: coords: @@ -123,7 +157,7 @@ label: Fluoroacetylene molecular_weight: class: ScalarQuantity units: amu - value: 44.02774696446686 + value: 44.02765872164552 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index e2d3bed5b4..0d551af1f7 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,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: -25.611564944153013 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8232869096 + - -0.0001054139 + - -0.0 + - - 1.1278019979 + - 1.2003070352 + - -0.0 + - - -0.2590245767 + - 1.2100644645 + - -0.0 + - - -0.9242616218 + - 0.0001116383 + - -0.0 + - - -0.259194307 + - -1.2098949997 + - 0.0 + - - 1.1275925093 + - -1.2003619157 + - 0.0 + - - -2.2673152655 + - -6.2609e-06 + - 0.0 + - - 2.9060902564 + - -0.0004389647 + - 0.0 + - - 1.6667041915 + - 2.1399861575 + - -0.0 + - - -0.8251081687 + - 2.1324512005 + - -0.0 + - - -0.825241676 + - -2.1323732125 + - 0.0 + - - 1.666187319 + - -2.1402936848 + - 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -251,7 +325,7 @@ label: Fluorobenzene molecular_weight: class: ScalarQuantity units: amu - value: 96.1023117534131 + value: 96.10210895790551 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index a675efa34e..7fe5dcbb06 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 O u1 p2 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: 7.928900167423453 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1785161219 + - -0.1687498405 + - -0.0 + - - -0.2377903128 + - 0.5060760514 + - 0.0 + - - -1.0880403244 + - -0.3162324809 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index f79d91ec69..bdecb948c2 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,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: -65.0027566891278 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.189105395 + - -0.2212648493 + - 1.101e-07 + - - -0.1087709585 + - 0.5453090351 + - 9.71e-07 + - - -1.1806157364 + - -0.3398784433 + - -3.857e-07 + - - 2.0324497004 + - 0.4726664929 + - -4.801e-06 + - - 1.2621832503 + - -0.8526762933 + - -0.8862220865 + - - 1.2621900086 + - -0.8526784272 + - 0.8862217235 + - - -0.206643739 + - 1.173662931 + - 0.8892905744 + - - -0.2066442117 + - 1.1736661713 + - -0.8892884256 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -187,7 +241,7 @@ label: Fluoroethane molecular_weight: class: ScalarQuantity units: amu - value: 48.05950745438585 + value: 48.059543077477315 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 464df29533..5f37d6fd02 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -6,6 +6,45 @@ 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='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: -167.74011069519722 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.47375e-05 + - -7.92315e-05 + - 0.3374632231 + - - 0.9003192043 + - -0.86663602 + - -0.1279337204 + - - 0.3004765079 + - 1.2129545087 + - -0.1279196445 + - - -1.2007663307 + - -0.3462661344 + - -0.1279533082 + - - -0.0001160072 + - 4.1998e-06 + - 1.4294807199 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -90,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -169.38378100462475 + value: -169.3837810046247 class: ThermoData xyz_dict: coords: @@ -139,7 +178,7 @@ label: Fluoroform molecular_weight: class: ScalarQuantity units: amu - value: 70.01385527465698 + value: 70.01382663648542 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index b192a63082..8cf0344fe3 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} 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: -42.929766557711936 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.093595549 + - -0.1217743557 + - -0.0 + - - -0.1218591785 + - 0.4009582696 + - 0.0 + - - -1.1389006087 + - -0.163722552 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -108,7 +137,7 @@ label: Fluoroformyl molecular_weight: class: ScalarQuantity units: amu - value: 47.00850623208034 + value: 47.00844662743058 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index a3104c8c1d..092d5bc2b2 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u0 p1 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: 34.41800578331393 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6959457999 + - 0.188796225 + - -0.0 + - - -0.5882933606 + - -0.0311862548 + - 0.0 + - - 1.1189654462 + - -0.8521010563 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -108,7 +137,7 @@ label: Fluoromethylene molecular_weight: class: ScalarQuantity units: amu - value: 32.01704588971004 + value: 32.01701725153847 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index 7e3d10db3e..4c23f36e16 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 C u1 p1 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: 57.404771928277455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.762078756 + - - 0.0 + - 0.0 + - -0.508052504 + isotopes: + - 12 + - 19 + symbols: + - C + - F LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -58,7 +82,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.9774095521479 + value: 58.977409552147854 class: ThermoData xyz_dict: coords: @@ -92,7 +116,7 @@ label: Fluoromethylidyne molecular_weight: class: ScalarQuantity units: amu - value: 31.009105767230288 + value: 31.009046162580525 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 66be1ce8b5..7126871e83 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -4,13 +4,37 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u1 p2 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: 27.10069808424858 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.70353117 + - - 0.0 + - 0.0 + - -0.62536104 + isotopes: + - 16 + - 19 + symbols: + - O + - F LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.648984148109744 + value: 20.64898414810974 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formaldehyde cation.yml b/input/reference_sets/main/Formaldehyde cation.yml index 6a11a891d4..aa6f6292d7 100644 --- a/input/reference_sets/main/Formaldehyde cation.yml +++ b/input/reference_sets/main/Formaldehyde cation.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 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: 224.68802114822037 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5238253662 + - - 0.0 + - 0.0 + - -0.6623137438 + - - 0.97026151 + - 0.0 + - 1.0777788763 + - - -0.97026151 + - 0.0 + - 1.0777788763 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -80,7 +114,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 224.8692318363415 + value: 224.86923183634144 class: ThermoData xyz_dict: coords: @@ -124,7 +158,7 @@ label: Formaldehyde cation molecular_weight: class: ScalarQuantity units: amu - value: 30.02598178456637 + value: 30.025984112873 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index 0c01e39dbe..925b124535 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 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: -26.180013229136517 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5248115038 + - - 0.0 + - 0.0 + - -0.6709898863 + - - 0.93948136 + - 0.0 + - 1.1095250338 + - - -0.93948136 + - 0.0 + - 1.1095250338 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -79,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.517731895918732 + value: -22.517731895918715 class: ThermoData xyz_dict: coords: @@ -123,7 +157,7 @@ label: Formaldehyde molecular_weight: class: ScalarQuantity units: amu - value: 30.02598178456637 + value: 30.025984112873 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index ba4fea4b35..ccdb05fd1e 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -5,6 +5,40 @@ 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='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: -111.38861418569952 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3124635474 + - - -1.13080016 + - -0.0 + - -0.2079223326 + - - 1.13080016 + - 0.0 + - -0.2079223326 + - - 0.0 + - 0.0 + - 1.4519760374 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -122,7 +156,7 @@ label: Formate molecular_weight: class: ScalarQuantity units: amu - value: 45.01744212693667 + value: 45.017413488765115 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index 5064b8b57f..d939788660 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 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: -90.28089673883025 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1339317732 + - -0.397876894 + - -0.0 + - - -1.1277763211 + - 0.2637382616 + - 0.0 + - - 1.110680095 + - 0.0897823416 + - -0.0 + - - -0.1060097991 + - -1.4954828273 + - -0.0 + - - 1.046370247 + - 1.0545793662 + - 0.0 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -139,7 +178,7 @@ label: Formic acid molecular_weight: class: ScalarQuantity units: amu - value: 46.025382249416424 + value: 46.02538457772306 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index 1bdb1c46ac..345e152e08 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 O u0 p2 c0 {1,D} 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: 3.2966840873060415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.595797646 + - 0.2164440665 + - -0.0 + - - -0.6034260756 + - -0.057446991 + - 0.0 + - - 1.2526227287 + - -0.8390884713 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -107,7 +136,7 @@ label: Formyl anion molecular_weight: class: ScalarQuantity units: amu - value: 29.01804166208662 + value: 29.018013023915053 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index e30a8067f3..05168c1750 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -5,6 +5,40 @@ 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='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: -44.85813279296607 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6700024368 + - -0.4214006191 + - -0.0 + - - 1.5709105625 + - 0.3349938987 + - 0.0 + - - -1.0193505533 + - 0.0802857816 + - -0.0 + - - 0.7416602847 + - -1.5164057624 + - -0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -123,7 +157,7 @@ label: Formyl chloride molecular_weight: class: ScalarQuantity units: amu - value: 64.47104380437304 + value: 64.47015462407049 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index 8e359d3511..0b8a5f6c23 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -5,6 +5,40 @@ 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='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: -91.91443589261007 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0838374868 + - -0.1948330782 + - -0.0 + - - -0.1266256845 + - 0.3756280436 + - 0.0 + - - -1.1225070068 + - -0.245820957 + - 0.0 + - - -0.0147272197 + - 1.4662970984 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -123,7 +157,7 @@ label: Formyl fluoride molecular_weight: class: ScalarQuantity units: amu - value: 48.016446354560095 + value: 48.01641771638853 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index b20ac6baf7..b9cc42e0f4 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u1 p0 c0 {1,D} {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: 9.64111171473194 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5583003809 + - -0.1733557042 + - -0.0 + - - 1.3609251124 + - 0.6119610817 + - -0.0 + - - -0.5888409247 + - 0.0535216429 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -69,7 +98,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.378086038445234 + value: 13.378086038445229 class: ThermoData xyz_dict: coords: @@ -108,7 +137,7 @@ label: Formyl molecular_weight: class: ScalarQuantity units: amu - value: 29.01804166208662 + value: 29.018013023915053 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index f6b3c387b9..0b4ec66882 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -6,13 +6,47 @@ 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='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: -29.529154919521265 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0313728193 + - -0.2338354498 + - -0.0 + - - -1.1552177797 + - 0.1612909938 + - 0.0 + - - 1.1548352839 + - 0.1848703023 + - -0.0 + - - 0.191296882 + - -1.3662776706 + - -0.0 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.129927889839696 + value: -29.12992788983968 class: ThermoData xyz_dict: coords: @@ -124,7 +158,7 @@ label: Formyloxidanyl molecular_weight: class: ScalarQuantity units: amu - value: 45.01744212693667 + value: 45.017413488765115 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index 92d8ea966a..2ad79bbf73 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p1 c-1 {2,T} 4 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: 56.249788848460554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0751956817 + - 0.1210597559 + - 0.0 + - - -0.2343950386 + - -0.0244778537 + - -0.0 + - - -1.3999476885 + - -0.003846518 + - 0.0 + - - 1.4388859478 + - -0.7740539632 + - -0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -123,7 +157,7 @@ label: Fulminic acid molecular_weight: class: ScalarQuantity units: amu - value: 43.024783248165804 + value: 43.02487381929377 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 0ef2ccdded..3491649dc0 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 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: 53.32241927483628 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0908749866 + - 0.0001723551 + - 0.0 + - - 0.759275913 + - 0.00049676 + - 0.0 + - - -0.1276752659 + - 1.1746686498 + - 0.0 + - - -1.3954768564 + - 0.7353850503 + - 0.0 + - - -1.3948079043 + - -0.7362170737 + - -0.0 + - - -0.1266749011 + - -1.1741629971 + - -0.0 + - - 2.6546400348 + - 0.9256465356 + - 0.0 + - - 2.6537235107 + - -0.9260242042 + - -0.0 + - - 0.2149158877 + - 2.1992181085 + - 0.0 + - - -2.2873864344 + - 1.3468302496 + - 0.0 + - - -2.2857893627 + - -1.3491525207 + - -0.0 + - - 0.2168005329 + - -2.1985746355 + - -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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -167,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 68.24995170995506 + value: 68.24995170995503 class: ThermoData xyz_dict: coords: @@ -251,7 +325,7 @@ label: Fulvene molecular_weight: class: ScalarQuantity units: amu - value: 78.11184718341939 + value: 78.11167535438999 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index 8e0ca4dda5..4cd7eeb434 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 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: -7.166742588912272 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0034565605 + - -1.1506658615 + - -0.0 + - - -1.0852362896 + - -0.3491424046 + - 0.0 + - - -0.7183835581 + - 0.9502584459 + - 0.0 + - - 0.7127131243 + - 0.9545376577 + - 0.0 + - - 1.0876164812 + - -0.3427010083 + - -0.0 + - - -2.0397077683 + - -0.8486157285 + - 0.0 + - - -1.3780531268 + - 1.8025547252 + - 0.0 + - - 1.3659190748 + - 1.8115145912 + - 0.0 + - - 2.043930789 + - -0.8378428403 + - -0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -203,7 +262,7 @@ label: Furan molecular_weight: class: ScalarQuantity units: amu - value: 68.07396525379632 + value: 68.07385070111005 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index 8395a8a0b0..a9231e8b50 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 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: -51.08411623832498 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7128286401 + - -0.1708900048 + - 0.0 + - - 0.6552750383 + - 0.3891818528 + - -0.0 + - - -0.6552839752 + - -0.3892069499 + - 0.0 + - - -1.7128115951 + - 0.1709127712 + - -0.0 + - - 0.5446090999 + - 1.4901142001 + - -0.0 + - - -0.5446918384 + - -1.4901457487 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -155,7 +199,7 @@ label: Glyoxal molecular_weight: class: ScalarQuantity units: amu - value: 58.03608332417324 + value: 58.036026047830106 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index d75fd2f333..5723c6e288 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -7,13 +7,57 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 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: 24.949162665808515 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7025508903 + - 0.0721673103 + - 0.0968630046 + - - -0.7025506067 + - 0.0721849736 + - -0.0968508935 + - - 1.1436403814 + - 0.3256233214 + - -0.7748578335 + - - 1.0561568301 + - -0.8308237389 + - 0.3879967479 + - - -1.0561626526 + - -0.8307537184 + - -0.3881397616 + - - -1.1436365441 + - 0.3254881485 + - 0.7749160696 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.169507999670081 + value: 14.16950799967007 class: ThermoData xyz_dict: coords: @@ -155,7 +199,7 @@ label: Hydrazine molecular_weight: class: ScalarQuantity units: amu - value: 32.04524366207737 + value: 32.04560594658922 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index 7556c132bc..4ca84909c6 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 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: 32.98060469941752 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1813665544 + - 0.269582259 + - 0.0005280441 + - - 0.8588302244 + - 0.6913996484 + - -0.0011041882 + - - -0.1741066383 + - -0.1865047312 + - -0.0002028455 + - - 0.1687283222 + - -1.4805517192 + - -0.000104782 + - - -1.7457179079 + - 0.3629067577 + - 0.000213525 + - - 2.6618126977 + - 0.5935490732 + - 0.829263247 + - - 2.663790844 + - 0.5939314396 + - -0.8268807783 + - - 0.6122683053 + - 1.6675117938 + - 0.0003202393 + - - -0.5639989352 + - -2.163309523 + - 0.0001740089 + - - 1.1397777367 + - -1.7421738378 + - -0.000309561 + 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: @@ -155,7 +219,7 @@ label: Hydrazinecarbothioamide molecular_weight: class: ScalarQuantity units: amu - value: 91.13562951452883 + value: 91.14358138016718 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index e9c49647c2..2a95d5742b 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 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: 55.029124217620875 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5913390314 + - -0.0247540676 + - 0.0694048623 + - - -0.7337509718 + - 0.1511888454 + - -0.0230429354 + - - 1.0151762218 + - -0.9011165118 + - -0.1987602755 + - - 1.1301362567 + - 0.7953522373 + - -0.152864599 + - - -1.1484288952 + - -0.7792791697 + - 0.0270913864 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -140,7 +179,7 @@ label: Hydrazino molecular_weight: class: ScalarQuantity units: amu - value: 31.037303539597616 + value: 31.03763485763127 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index 2cebdbec85..9f624fb8ed 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p2 c-1 {2,D} 4 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: 71.63279121034965 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1120943289 + - -0.1387869675 + - 0.0 + - - -0.1093437632 + - 0.0162582023 + - -0.0 + - - -1.2276406482 + - 0.0131221578 + - -0.0 + - - 1.5742305781 + - 0.7658462516 + - -0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -123,7 +157,7 @@ label: Hydrazoic acid molecular_weight: class: ScalarQuantity units: amu - value: 43.028164880717306 + value: 43.028553475094085 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Hydrogen bromide.yml b/input/reference_sets/main/Hydrogen bromide.yml index f36c59af75..a5b0886f3c 100644 --- a/input/reference_sets/main/Hydrogen bromide.yml +++ b/input/reference_sets/main/Hydrogen bromide.yml @@ -91,7 +91,7 @@ label: Hydrogen bromide molecular_weight: class: ScalarQuantity units: amu - value: 80.91194429193455 + value: 80.91197525841277 multiplicity: 1 reference_data: ATcT: @@ -110,7 +110,7 @@ reference_data: uncertainty: 0.2 uncertainty_type: +|- units: kJ/mol - value: 362.4000000000001 + 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 38aa354eed..3341d02c72 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 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: -22.347464181806053 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0709033206 + - - 0.0 + - 0.0 + - -1.2053564494 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -57,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.35078283742228 + value: -22.350782837422276 class: ThermoData xyz_dict: coords: @@ -91,7 +115,7 @@ label: Hydrogen chloride molecular_weight: class: ScalarQuantity units: amu - value: 36.46094226476616 + value: 36.46011268911338 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index 00a38b3cf3..20ccc74256 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p0 c0 {1,T} {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: 31.568429852927938 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 2.4838e-06 + - -0.4954938664 + - - 0.0 + - -1.0283e-06 + - 0.6481380636 + - - 1.0e-10 + - -7.7043e-06 + - -1.5640032464 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -107,7 +136,7 @@ label: Hydrogen cyanide molecular_weight: class: ScalarQuantity units: amu - value: 27.02538278331575 + value: 27.02547335444371 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index b5b60b4a80..e0cae1b858 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 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: -65.24113422121528 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.091904165 + - - 0.0 + - 0.0 + - -0.827137485 + isotopes: + - 19 + - 1 + symbols: + - F + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -91,7 +115,7 @@ label: Hydrogen fluoride molecular_weight: class: ScalarQuantity units: amu - value: 20.006344814953223 + value: 20.006375781431423 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index 57c59229c4..78e027fc16 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p1 c-1 {1,T} 3 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: 45.35196082162408 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -8.38991e-05 + - 0.7354444736 + - - 0.0 + - 0.0001558396 + - -0.4270685964 + - - -0.0 + - -0.000587483 + - -1.4231866666 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -107,7 +136,7 @@ label: Hydrogen isocyanide molecular_weight: class: ScalarQuantity units: amu - value: 27.02538278331575 + value: 27.02547335444371 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index fd55a86d5a..caff19035a 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 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: -31.376140229573732 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7022869904 + - -0.1155321467 + - -0.0566780822 + - - 0.7022869904 + - 0.1155321467 + - -0.0566780822 + - - -1.0166624481 + - 0.6384555562 + - 0.4534246578 + - - 1.0166624481 + - -0.6384555562 + - 0.4534246578 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -79,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.490321236602604 + value: -27.490321236602583 class: ThermoData xyz_dict: coords: @@ -123,7 +157,7 @@ label: Hydrogen peroxide molecular_weight: class: ScalarQuantity units: amu - value: 34.01468117465961 + value: 34.014743107616006 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index 9b67269fbb..524c266cc0 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 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: -5.3826453050561724 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1025762289 + - - -0.96735781 + - -0.0 + - -0.8206098311 + - - 0.96735781 + - 0.0 + - -0.8206098311 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -107,7 +136,7 @@ label: Hydrogen sulfide molecular_weight: class: ScalarQuantity units: amu - value: 34.08088331409521 + value: 34.088444257050135 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 312c846e49..8e7b0a16b5 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 O u0 p3 c-1 {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: -31.839826460351553 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1072197767 + - - 0.0 + - 0.0 + - -0.8577582133 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -57,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.942206476404474 + value: -14.942206476404465 class: ThermoData xyz_dict: coords: @@ -90,7 +114,7 @@ label: Hydroxide molecular_weight: class: ScalarQuantity units: amu - value: 17.007340587329804 + value: 17.007371553808003 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index c509228609..d77fc865d8 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -6,13 +6,47 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,D} 4 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: -42.42650996317723 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1123500657 + - -0.0181662831 + - -0.0 + - - -0.1330926203 + - 0.4204633618 + - 0.0 + - - -1.1513711111 + - -0.1734074029 + - 0.0 + - - 1.1107240849 + - -0.9901906824 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.57201274614676 + value: -29.57201274614674 class: ThermoData xyz_dict: coords: @@ -124,7 +158,7 @@ label: Hydroxyformyl molecular_weight: class: ScalarQuantity units: amu - value: 45.01744212693667 + value: 45.017413488765115 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index da7aab5883..99bfa6cbbe 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -4,13 +4,37 @@ adjacency_list: | 1 O u1 p2 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: 8.891138737939334 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1079453844 + - - 0.0 + - 0.0 + - -0.8635630756 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.989329495817094 + value: 14.989329495817087 class: ThermoData xyz_dict: coords: @@ -92,7 +116,7 @@ label: Hydroxyl molecular_weight: class: ScalarQuantity units: amu - value: 17.007340587329804 + value: 17.007371553808003 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index edfbfe6c1a..b9c181e383 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -6,13 +6,52 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 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: -9.221110834537264 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6776944613 + - -8.5199e-06 + - -0.1511711002 + - - 0.7139649306 + - 9.9311e-06 + - 0.1397051791 + - - -1.0429099912 + - -0.8120275949 + - 0.3352394208 + - - -1.0429133971 + - 0.8120610204 + - 0.3351530068 + - - 1.1179651721 + - -5.3235e-05 + - -0.7298361591 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.069783202128278 + value: -12.06978320212827 class: ThermoData xyz_dict: coords: @@ -139,7 +178,7 @@ label: Hydroxylamine molecular_weight: class: ScalarQuantity units: amu - value: 33.029962418368484 + value: 33.03017452710261 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index c7082dfd7a..ed07ca1939 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 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: -3.6265301304848423 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6802022427 + - -0.027589408 + - 0.0620575211 + - - -0.6667200116 + - 0.1254921451 + - -0.021196773 + - - 1.2343887143 + - 0.884846347 + - -0.0988015719 + - - 1.1136409885 + - -0.9950048091 + - -0.1621754247 + - - -1.095483066 + - -0.7282422505 + - 0.0582060541 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -140,7 +179,7 @@ label: Hydroxymethyl molecular_weight: class: ScalarQuantity units: amu - value: 31.033921907046118 + value: 31.03395520183095 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index a95609efe9..f02585601a 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 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: 25.63804656892223 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7018518897 + - 0.2257939786 + - 0.0 + - - -0.5443287965 + - -0.155066462 + - -0.0 + - - 1.2518822804 + - -0.7425970874 + - -0.0 + - - -1.1083632468 + - 0.6283649113 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -80,7 +114,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.028931575964606 + value: 30.028931575964585 class: ThermoData xyz_dict: coords: @@ -124,7 +158,7 @@ label: Hydroxymethylene molecular_weight: class: ScalarQuantity units: amu - value: 30.02598178456637 + value: 30.025984112873 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index 6bfa5c13c6..d37b053606 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 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: 169.21883261891082 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.621457083 + - -0.03357112 + - -0.0 + - - -0.6084368169 + - 0.1298906201 + - 0.0 + - - 1.069156408 + - -1.0300917694 + - 0.0 + - - 1.2226878651 + - 0.8757530401 + - -0.0 + - - -1.1530922358 + - -0.683359511 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -90,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 170.89509887086533 + value: 170.89509887086524 class: ThermoData xyz_dict: coords: @@ -139,7 +178,7 @@ label: Hydroxymethylium molecular_weight: class: ScalarQuantity units: amu - value: 31.033921907046118 + value: 31.03395520183095 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index 52d139a2cf..952e11b3ae 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -5,6 +5,40 @@ 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='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: 142.4707592325284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1008085054 + - 0.1103288309 + - 0.0 + - - -0.1098894013 + - -0.0091723959 + - -0.0 + - - -1.2280942106 + - -0.0176694272 + - -0.0 + - - 1.6776220496 + - -0.686240854 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -123,7 +157,7 @@ label: Hydroxyoxomethylium molecular_weight: class: ScalarQuantity units: amu - value: 45.01744212693667 + value: 45.017413488765115 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Hypobromous acid.yml b/input/reference_sets/main/Hypobromous acid.yml index 2da18ebb97..d1e1ce6557 100644 --- a/input/reference_sets/main/Hypobromous acid.yml +++ b/input/reference_sets/main/Hypobromous acid.yml @@ -107,7 +107,7 @@ label: Hypobromous acid molecular_weight: class: ScalarQuantity units: amu - value: 96.91134475678462 + value: 96.91137572326281 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index aeab1653b8..d187cc4cb8 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 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: -18.48971292630087 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0792132461 + - 0.1176587979 + - -0.0 + - - -0.5890586248 + - -0.0084648817 + - 0.0 + - - 1.3802906534 + - -0.7973673944 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -107,7 +136,7 @@ label: Hypochlorous acid molecular_weight: class: ScalarQuantity units: amu - value: 52.460342729616215 + value: 52.459513153963435 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index f373533fbb..7be710f513 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 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: -20.245299285530876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.685706258 + - 0.1199301726 + - -0.0 + - - -0.7131374655 + - -0.0159921264 + - 0.0 + - - 0.9325871257 + - -0.8155122436 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -107,7 +136,7 @@ label: Hypoflorous acid molecular_weight: class: ScalarQuantity units: amu - value: 36.00574527980328 + value: 36.00577624628148 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index 3188b7619b..696bab4915 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u0 p3 c-1 {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: -25.096298707701322 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7912933888 + - - 0.0 + - 0.0 + - -0.7033719012 + isotopes: + - 16 + - 19 + symbols: + - O + - F LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -57,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.23558152350074 + value: -18.23558152350073 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index 281dfa52bd..b2683023ed 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u2 p1 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: 85.236655680971 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.12978089 + - - 0.0 + - 0.0 + - -0.90846623 + isotopes: + - 14 + - 1 + symbols: + - N + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -92,7 +116,7 @@ label: Imidogen molecular_weight: class: ScalarQuantity units: amu - value: 15.014681708558934 + value: 15.014831884336662 multiplicity: 3 reference_data: ATcT: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index eeeac95758..b6a21c0d6b 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 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: 70.26749641730433 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6318904114 + - 0.123082957 + - -0.0 + - - -0.58487548 + - 0.0996161538 + - -0.0 + - - 1.4069132322 + - -0.6547589555 + - 0.0 + - - -1.1041273409 + - -0.7810518631 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -124,7 +158,7 @@ label: Iminomethyl molecular_weight: class: ScalarQuantity units: amu - value: 28.033322905795497 + value: 28.03344444340166 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index 6225e462e7..1c84468329 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 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: -2.6173793272094157 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2690893092 + - -0.6767380948 + - 2.2869e-06 + - - 2.43108e-05 + - 0.1253968802 + - -3.819e-07 + - - 0.000300289 + - 1.4524497921 + - 2.6807e-06 + - - -1.2693529814 + - -0.6762676452 + - -1.883e-06 + - - 1.3133209875 + - -1.328057502 + - -0.8777393902 + - - 1.3141494504 + - -1.3265525153 + - 0.8788245359 + - - 2.1528507292 + - -0.0389901798 + - -0.0009517219 + - - -0.9242592331 + - 2.018391592 + - 0.0001348055 + - - 0.9250662234 + - 2.0180377346 + - -0.0001428678 + - - -2.1528954392 + - -0.0382086652 + - 0.0008635043 + - - -1.3146741688 + - -1.3261359906 + - -0.8787755149 + - - -1.3139241158 + - -1.3275300679 + - 0.877770433 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -251,7 +325,7 @@ label: Isobutene molecular_weight: class: ScalarQuantity units: amu - value: 56.106325278865256 + value: 56.106334592091784 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index 1fc390dfe5..3cfc2ab112 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 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: -27.365457515892647 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1545877895 + - -0.1213480783 + - -0.0 + - - -0.0450982281 + - 0.016687466 + - 0.0 + - - -1.2048476502 + - 0.0158272914 + - 0.0 + - - 1.8272560435 + - 0.6226934207 + - 0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -123,7 +157,7 @@ label: Isocyanic acid molecular_weight: class: ScalarQuantity units: amu - value: 43.024783248165804 + value: 43.02487381929377 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index 785d674e3f..f3869f6ecd 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {2,T} {4,S} 4 H u0 p0 c0 {3,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: 41.650349527616875 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -8.29574e-05 + - 1.1699510177 + - - -0.0 + - 8.40527e-05 + - 0.0190803177 + - - 0.0 + - -2.8391e-05 + - -1.1731407123 + - - -0.0 + - 0.0001365039 + - 2.2318573677 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -89,7 +123,7 @@ label: Isofulminic acid molecular_weight: class: ScalarQuantity units: amu - value: 43.024783248165804 + value: 43.02487381929377 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index 625ddaa29f..2129938cc9 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -14,13 +14,92 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 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: 19.89255609741921 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.656450187 + - -1.3939292378 + - 3.487e-05 + - - -0.5167150882 + - 0.1004233327 + - 1.73057e-05 + - - -1.5781344447 + - 0.9057135092 + - -5.23945e-05 + - - 0.8342068265 + - 0.6782084036 + - 7.44712e-05 + - - 1.970970698 + - -0.0094393899 + - -5.81136e-05 + - - -1.7056888427 + - -1.6871820076 + - -0.0001278661 + - - -0.1789346534 + - -1.8316674461 + - -0.8801025201 + - - -0.1792085972 + - -1.8316084524 + - 0.8803527314 + - - -2.5883177092 + - 0.5139009444 + - -0.0001347651 + - - -1.4664260297 + - 1.9840951134 + - -4.66549e-05 + - - 0.8758294714 + - 1.7642489792 + - 0.0002147873 + - - 1.9908605106 + - -1.0931375572 + - -0.0002255141 + - - 2.9286190226 + - 0.4954907199 + - -2.70314e-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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.498938326476306 + value: 55.498938326476264 class: ThermoData xyz_dict: coords: @@ -267,7 +346,7 @@ label: Isoprene molecular_weight: class: ScalarQuantity units: amu - value: 68.11702635362207 + value: 68.11697606219883 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index cb6cf01a81..63596a8052 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -6,13 +6,52 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 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: -10.828566143816843 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.2042973682 + - - 0.0 + - 0.0 + - -0.1033477218 + - - 0.0 + - 0.0 + - -1.2586717918 + - - 0.94090873 + - 0.0 + - 1.7318382282 + - - -0.94090873 + - 0.0 + - 1.7318382282 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.957951838290164 + value: 4.957951838290159 class: ThermoData xyz_dict: coords: @@ -139,7 +178,7 @@ label: Ketene molecular_weight: class: ScalarQuantity units: amu - value: 42.036682859323186 + value: 42.03662558298005 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index ad834f68ac..cb26325862 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,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: 62.794924009413 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1859946304 + - -0.5883545182 + - -0.0 + - - 1.2176548973 + - 0.022614474 + - 0.0 + - - 4.948e-07 + - 0.8348403268 + - 0.0 + - - -1.2176696528 + - 0.0226419895 + - -0.0 + - - -2.1859834396 + - -0.5883699382 + - -0.0 + - - 3.6141e-06 + - 1.4782452268 + - -0.88225063 + - - 3.6141e-06 + - 1.4782452268 + - 0.88225063 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -112,7 +161,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.16873917494999 + value: 71.16873917494993 class: ThermoData xyz_dict: coords: @@ -171,7 +220,7 @@ label: Malononitrile molecular_weight: class: ScalarQuantity units: amu - value: 66.06146664138832 + value: 66.06158817899448 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index 4132480d59..ccc0a612c4 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {8,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: -72.22374738466343 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.33536408 + - 0.0 + - 0.9779483728 + - - 1.17789729 + - 0.0 + - 0.3038854128 + - - 1.20751733 + - 0.0 + - -1.0771198372 + - - 0.0 + - 0.0 + - -1.7587123572 + - - -1.20751733 + - 0.0 + - -1.0771198372 + - - -1.17789729 + - -0.0 + - 0.3038854128 + - - -2.33536408 + - -0.0 + - 0.9779483728 + - - -0.0 + - -0.0 + - 1.0253520128 + - - 2.1572721 + - 0.0 + - -1.5943122072 + - - 0.0 + - 0.0 + - -2.8416910272 + - - -2.1572721 + - 0.0 + - -1.5943122072 + - - -0.0 + - -0.0 + - 2.1062198928 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -251,7 +325,7 @@ label: Metadifluorobenzene molecular_weight: class: ScalarQuantity units: amu - value: 114.09277632340684 + value: 114.09254256142104 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index b0e48d5e6b..04378d8ac0 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -6,13 +6,52 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 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: -17.30130416783955 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.39734e-05 + - 3.40665e-05 + - 9.86161e-05 + - - 1.0146840203 + - -0.2147949397 + - 0.3321533414 + - - -0.7105470564 + - -0.5073918644 + - 0.6507783699 + - - -0.1751197744 + - 1.0741608078 + - 0.0386785864 + - - -0.1292810299 + - -0.3521784025 + - -1.0222019946 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.086506446247743 + value: -19.086506446247736 class: ThermoData xyz_dict: coords: @@ -139,7 +178,7 @@ label: Methane molecular_weight: class: ScalarQuantity units: amu - value: 16.04246156467581 + value: 16.04252582593884 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index d8c893def2..7979c40bf3 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 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: -5.907877708177479 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1460760925 + - -0.0206079701 + - 2.3406e-06 + - - -0.657313633 + - 0.0867310122 + - 4.131e-07 + - - 1.5162930943 + - -0.5203659631 + - 0.8930084712 + - - 1.5162495253 + - -0.5208866648 + - -0.8927292085 + - - 1.5138474945 + - 1.0046254673 + - -0.0003082076 + - - -0.9058285404 + - -1.2274212136 + - 8.2917e-06 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -155,7 +199,7 @@ label: Methanethiol molecular_weight: class: ScalarQuantity units: amu - value: 48.107464633811524 + value: 48.115027905073084 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 2045435f09..0d97ef2bd9 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -5,13 +5,47 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 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: 35.17323710872091 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0001255131 + - 6.42654e-05 + - -0.1508553675 + - - 0.3710933945 + - -0.9452966485 + - 0.3015223887 + - - -1.0041183121 + - 0.1514567461 + - 0.3019490245 + - - 0.6337779962 + - 0.7934543102 + - 0.3016607918 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.37422197102515 + value: 62.37422197102511 class: ThermoData xyz_dict: coords: @@ -123,7 +157,7 @@ label: Methanide molecular_weight: class: ScalarQuantity units: amu - value: 15.034521442196064 + value: 15.034554736980892 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index 2848bdbcb6..d4f0a4d642 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 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: 21.92350528793477 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5833457958 + - -0.0290525126 + - -0.0 + - - -0.6638340024 + - 0.1541550505 + - 0.0 + - - 1.2427811245 + - 0.8395486678 + - 0.0 + - - 1.068076453 + - -1.0106339253 + - -0.0 + - - -1.1640943356 + - -0.7336850203 + - -0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -139,7 +178,7 @@ label: Methanimine molecular_weight: class: ScalarQuantity units: amu - value: 29.041263028275246 + value: 29.041415532359608 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index 6f18120d13..dc0a5db06c 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 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: -47.65522881334496 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6602467185 + - -0.0203041404 + - 3.569e-07 + - - -0.7439702064 + - 0.1219180782 + - 4.6e-07 + - - 1.0244799838 + - -0.5439609585 + - 0.8912210195 + - - 1.0831998121 + - 0.9837158288 + - -0.0001535333 + - - 1.0244503693 + - -0.5442212412 + - -0.8910779631 + - - -1.1418488254 + - -0.7490534124 + - 4.6554e-06 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -155,7 +199,7 @@ label: Methanol molecular_weight: class: ScalarQuantity units: amu - value: 32.04186202952587 + value: 32.0419262907889 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index ab1490919d..03683886d5 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 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: -30.493725541891155 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5318283386 + - 7.21535e-05 + - 2.79373e-05 + - - -0.7884980204 + - -1.12427e-05 + - 3.99542e-05 + - - 1.0393728266 + - -0.4805722104 + - 0.9031461939 + - - 1.0390254341 + - 1.0226430918 + - -0.0358557908 + - - 1.0386158711 + - -0.5424138607 + - -0.8677776605 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -139,7 +178,7 @@ label: Methoxide molecular_weight: class: ScalarQuantity units: amu - value: 31.033921907046118 + value: 31.03395520183095 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index b8fa515cf2..f5858a6c61 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 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: 5.065741671453559 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5718164257 + - -5.6597e-06 + - -0.0130860913 + - - 0.7875129754 + - -1.5199e-06 + - -0.0076640912 + - - -1.001826847 + - -0.9081710976 + - -0.4563738187 + - - -0.8655599504 + - 0.0002108787 + - 1.0529048477 + - - -1.0018184517 + - 0.9080063359 + - -0.4567017522 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -91,7 +130,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.694658866969026 + value: 3.6946588669690232 class: ThermoData xyz_dict: coords: @@ -140,7 +179,7 @@ label: Methoxy molecular_weight: class: ScalarQuantity units: amu - value: 31.033921907046118 + value: 31.03395520183095 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index 7863af9413..2a286876a6 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -11,13 +11,77 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 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: -7.722458318998433 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1471246263 + - -0.6399792104 + - 0.0939010442 + - - 1.2418593279 + - 0.0521093746 + - -0.0336553471 + - - 0.0633837303 + - 0.927693886 + - -0.2041352618 + - - -1.0751726984 + - 0.434912323 + - 0.4282636283 + - - -1.5595824803 + - -0.7674555694 + - -0.1334163748 + - - -0.0947634936 + - 1.0695978322 + - -1.281819719 + - - 0.2896938109 + - 1.8984170075 + - 0.2379240982 + - - -1.7944618297 + - -0.6377163322 + - -1.1968082025 + - - -2.4684423256 + - -1.0228569525 + - 0.406888155 + - - -0.8344804255 + - -1.5809718139 + - -0.022358765 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.862018075816641 + value: 12.86201807581663 class: ThermoData xyz_dict: coords: @@ -219,7 +283,7 @@ label: Methoxyacetonitrile molecular_weight: class: ScalarQuantity units: amu - value: 71.07794588759843 + value: 71.07804111533966 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Methyl bromide.yml b/input/reference_sets/main/Methyl bromide.yml index a4a213867b..06930792d9 100644 --- a/input/reference_sets/main/Methyl bromide.yml +++ b/input/reference_sets/main/Methyl bromide.yml @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.427657872587043 + value: -10.427657872587032 class: ThermoData xyz_dict: coords: @@ -139,7 +139,7 @@ label: Methyl bromide molecular_weight: class: ScalarQuantity units: amu - value: 94.93852561165086 + value: 94.9385589064357 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index c6536b4a3c..2bd857a159 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -6,13 +6,52 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 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: -56.45240147367263 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6310482298 + - 2.039e-07 + - -0.0001446182 + - - 0.7493715886 + - -1.197e-07 + - 1.48483e-05 + - - -0.9860437195 + - -0.893765523 + - -0.5162517717 + - - -0.9859691384 + - -0.000653444 + - 1.0321065034 + - - -0.9860420608 + - 0.8944188208 + - -0.5151206572 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.20368636123625 + value: -53.20368636123624 class: ThermoData xyz_dict: coords: @@ -139,7 +178,7 @@ label: Methyl fluoride molecular_weight: class: ScalarQuantity units: amu - value: 34.03292613466954 + value: 34.032959429454365 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index a63404d025..fbe1afb53b 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -9,13 +9,67 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 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: -85.6589025784291 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3593696008 + - -0.3972140345 + - -9.0592e-06 + - - 0.4728580345 + - 0.7242251462 + - 6.857e-07 + - - -0.8251933424 + - 0.4309907496 + - 3.06381e-05 + - - -1.2925751427 + - -0.6698647812 + - -7.1755e-06 + - - 1.1988833549 + - -1.0098008743 + - -0.8869861357 + - - 2.3626342974 + - 0.0197216328 + - -0.0008882263 + - - 1.200097926 + - -1.0088186771 + - 0.8878723716 + - - -1.4089362627 + - 1.3613547075 + - -7.55653e-05 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -72.63744824592429 + value: -72.63744824592426 class: ThermoData xyz_dict: coords: @@ -123,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -80.77892671322043 + value: -80.77892671322036 class: ThermoData xyz_dict: coords: @@ -187,7 +241,7 @@ label: Methyl formate molecular_weight: class: ScalarQuantity units: amu - value: 60.05196356913274 + value: 60.051968225746 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index db39804713..89922c8af1 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 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: -29.578382498708763 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1192555199 + - -0.2197862389 + - -0.0214958028 + - - -0.0258564028 + - 0.598706132 + - 0.0194778562 + - - -1.1506678494 + - -0.2682915943 + - 0.1013403559 + - - 1.9611951011 + - 0.4735395324 + - -0.0318249814 + - - 1.1378603185 + - -0.8376041551 + - -0.9247625002 + - - 1.1775982536 + - -0.8569636529 + - 0.8645112364 + - - -1.5799927749 + - -0.1035705924 + - -0.7454946353 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -112,7 +161,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.272153975649815 + value: -26.272153975649793 class: ThermoData xyz_dict: coords: @@ -171,7 +220,7 @@ label: Methyl hydroperoxide molecular_weight: class: ScalarQuantity units: amu - value: 48.04126249437592 + value: 48.04132675563895 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index 512a8c5c4b..119a6d231e 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {5,S} 8 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: -28.258505468260438 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4549670546 + - -1.2351010226 + - -2.074e-05 + - - -0.6095599206 + - -0.0463932706 + - 0.0001038138 + - - -1.6183248018 + - 0.5845830309 + - -5.5957e-05 + - - 0.5256657539 + - 0.7448751505 + - 1.74382e-05 + - - 1.7467279003 + - 0.003659714 + - -2.37096e-05 + - - 1.8281920951 + - -0.6143084416 + - 0.893031648 + - - 1.8280695793 + - -0.614422035 + - -0.8930110607 + - - 2.5112991883 + - 0.7766678164 + - -0.0001309558 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -187,7 +241,7 @@ label: Methyl nitrate molecular_weight: class: ScalarQuantity units: amu - value: 77.03946442282542 + value: 77.03961692690977 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index 0bad44a4b5..7411456471 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 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: -14.2328366245621 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6254041578 + - -0.1323805379 + - 0.0001062402 + - - 0.3519850071 + - 0.5044051397 + - -0.0001448036 + - - -0.6692507799 + - -0.4323653363 + - -0.0001917345 + - - -1.7148556801 + - 0.0806668433 + - 0.0001655775 + - - 2.1689483164 + - 0.1772745948 + - -0.8921827981 + - - 1.497215495 + - -1.2155213153 + - 0.0008737715 + - - 2.1691320855 + - 0.1785114377 + - 0.8918475363 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -171,7 +220,7 @@ label: Methyl nitrite molecular_weight: class: ScalarQuantity units: amu - value: 61.04006395797536 + value: 61.040216462059725 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index af66a114f3..b66711033f 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -16,6 +16,95 @@ 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: -56.40459654379584 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9874576974 + - -0.718214389 + - -0.13451529 + - - 1.3196952766 + - 0.5996316195 + - 0.2343590311 + - - -0.107653811 + - 0.7045285988 + - -0.2615906055 + - - -0.8882596264 + - -0.2911699249 + - 0.3545891209 + - - -2.2237567478 + - -0.272522923 + - -0.0668056188 + - - 1.439665489 + - -1.5613503316 + - 0.2870885231 + - - 2.0223013329 + - -0.8501838726 + - -1.2191501819 + - - 3.0121037533 + - -0.7583084844 + - 0.2390264766 + - - 1.3185353358 + - 0.7292932803 + - 1.3203267824 + - - 1.8832910348 + - 1.4394259076 + - -0.1829355269 + - - -0.5201188933 + - 1.6985185687 + - -0.0318594641 + - - -0.1416288157 + - 0.5809733131 + - -1.3562103596 + - - -2.7465214026 + - -1.0727781069 + - 0.455803051 + - - -2.3075832738 + - -0.4409188941 + - -1.1491330545 + - - -2.7084220408 + - 0.6841505821 + - 0.1716456856 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -299,7 +388,7 @@ label: Methyl propyl ether molecular_weight: class: ScalarQuantity units: amu - value: 74.12160598867482 + value: 74.12167723485774 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index 3bb7a2e6c5..69c72f25d3 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 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: 35.230761449979774 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.38811e-05 + - -6.08089e-05 + - -0.0 + - - -1.0035672784 + - -0.3977856528 + - 0.0 + - - 0.1571925071 + - 1.0680092714 + - 0.0 + - - 0.8465780579 + - -0.6698587649 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -124,7 +158,7 @@ label: Methyl molecular_weight: class: ScalarQuantity units: amu - value: 15.034521442196064 + value: 15.034554736980892 multiplicity: 2 reference_data: ATcT: @@ -140,7 +174,7 @@ reference_data: CCCBDB: atomization_energy: class: ScalarQuantity - uncertainty: 0.7000000000000002 + 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 357fae4ca9..774099963f 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -7,13 +7,57 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 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: 33.682435594021335 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6028391066 + - -0.014991104 + - -5.508e-07 + - - -0.8102974924 + - 0.1424172774 + - 2.2281e-06 + - - 1.0842849312 + - -0.5415164488 + - -0.8827336787 + - - 1.0910141951 + - 0.9792658018 + - -0.0001187114 + - - 1.0843243484 + - -0.5413212847 + - 0.8828374582 + - - -1.2045756679 + - -0.8034023861 + - 2.6395e-06 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.45071558392715 + value: 52.45071558392712 class: ThermoData xyz_dict: coords: @@ -155,7 +199,7 @@ label: Methylamidogen anion molecular_weight: class: ScalarQuantity units: amu - value: 30.049203150754995 + value: 30.049386621317556 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index 1fa513cd16..ebe7eb4b87 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -8,13 +8,57 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 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: 43.36350276401107 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6247642055 + - -0.0128737733 + - 4.25442e-05 + - - -0.7979169163 + - 0.1530220402 + - 2.93867e-05 + - - 0.9607027364 + - -0.5818407337 + - -0.8789617969 + - - 1.1256497939 + - 0.9554843275 + - 0.0012577611 + - - 0.9608177574 + - -0.5843972999 + - 0.8773071532 + - - -1.2103371063 + - -0.7831579356 + - -6.40896e-05 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.72123384287437 + value: 38.72123384287436 class: ThermoData xyz_dict: coords: @@ -156,7 +200,7 @@ label: Methylamidogen molecular_weight: class: ScalarQuantity units: amu - value: 30.049203150754995 + value: 30.049386621317556 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 67eaf8ed77..bf26d063bd 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 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: -3.9232898672964147 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7034568204 + - -3.078e-07 + - 0.0173328993 + - - 0.7462502479 + - 4.169e-07 + - -0.1196886677 + - - -1.114275867 + - 0.8778034019 + - -0.4842535012 + - - -1.0734323216 + - -2.63416e-05 + - 1.0516386688 + - - -1.1142770284 + - -0.87777723 + - -0.484296915 + - - 1.1494856191 + - 0.8126689143 + - 0.3253693233 + - - 1.149488785 + - -0.8126698164 + - 0.325365702 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -171,7 +220,7 @@ label: Methylamine molecular_weight: class: ScalarQuantity units: amu - value: 31.057143273234747 + value: 31.0573577102755 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index b48acb3f56..e047294f70 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -19,13 +19,117 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 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: -23.966025750751175 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2177531347 + - -1.9549e-06 + - 0.0482575509 + - - -0.75487346 + - -8.923e-07 + - -0.3605320721 + - - 0.0544362126 + - -1.1892248031 + - 0.1591303596 + - - 1.5211014381 + - -0.7749202547 + - -0.0292848318 + - - 1.5211414288 + - 0.7748963843 + - -0.0291305273 + - - 0.0544397351 + - 1.1892785175 + - 0.1590194949 + - - -2.7374273995 + - 0.8823158242 + - -0.3321888766 + - - -2.3142927637 + - -0.0002721888 + - 1.1379294362 + - - -2.7375004014 + - -0.8821093934 + - -0.3325859962 + - - -0.6937829014 + - -7.09294e-05 + - -1.4569253191 + - - -0.1678911736 + - -1.3284707112 + - 1.2230788933 + - - -0.1922341765 + - -2.1259708679 + - -0.3449178931 + - - 2.1627450329 + - -1.1872885803 + - 0.7505680996 + - - 1.9033449109 + - -1.1537468564 + - -0.9793750265 + - - 1.9036881091 + - 1.1538686803 + - -0.9790337501 + - - 2.1626023866 + - 1.1870086781 + - 0.7510003711 + - - -0.1680391834 + - 1.3286465605 + - 1.2229096758 + - - -0.1921657598 + - 2.1259278035 + - -0.3452194594 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.350429559624917 + value: 15.350429559624914 class: ThermoData xyz_dict: coords: @@ -347,7 +451,7 @@ label: Methylcyclopentane molecular_weight: class: ScalarQuantity units: amu - value: 84.15948791829788 + value: 84.15950188813767 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index dc38d37c70..8bb6e0db3d 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,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: -108.41230356118935 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5010426623 + - - -1.09971203 + - -0.0 + - -0.2894362977 + - - 1.09971203 + - 0.0 + - -0.2894362977 + - - 0.0 + - -0.91241742 + - 1.1017986923 + - - -0.0 + - 0.91241742 + - 1.1017986923 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -139,7 +178,7 @@ label: Methylene fluoride molecular_weight: class: ScalarQuantity units: amu - value: 52.023390704663264 + value: 52.02339303296989 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index 6851e50b6f..06412c5c85 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 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: 93.32140234361337 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1042383875 + - - -0.99641866 + - -0.0 + - -0.3127151625 + - - 0.99641866 + - 0.0 + - -0.3127151625 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -69,7 +98,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 94.7897551977726 + value: 94.78975519777255 class: ThermoData xyz_dict: coords: @@ -108,7 +137,7 @@ label: Methylene molecular_weight: class: ScalarQuantity units: amu - value: 14.026581319716314 + value: 14.026583648022946 multiplicity: 3 reference_data: ATcT: diff --git a/input/reference_sets/main/Methyleneamidogen anion.yml b/input/reference_sets/main/Methyleneamidogen anion.yml index bdeb7dcaf8..6e0a102d21 100644 --- a/input/reference_sets/main/Methyleneamidogen anion.yml +++ b/input/reference_sets/main/Methyleneamidogen anion.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 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: 47.09330940238668 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4856898313 + - - 0.0 + - 0.0 + - -0.7488910987 + - - 0.92902259 + - 0.0 + - 1.1640493513 + - - -0.92902259 + - 0.0 + - 1.1640493513 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -123,7 +157,7 @@ label: Methyleneamidogen anion molecular_weight: class: ScalarQuantity units: amu - value: 28.033322905795497 + value: 28.03344444340166 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index 1e2f0d28ad..eacd8221d6 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -6,13 +6,47 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 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: 57.636143872398534 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.501043598 + - - 0.0 + - 0.0 + - -0.735272212 + - - 0.93764286 + - 0.0 + - 1.070321948 + - - -0.93764286 + - 0.0 + - 1.070321948 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.17512709900866 + value: 58.17512709900862 class: ThermoData xyz_dict: coords: @@ -80,7 +114,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.678894432060254 + value: 56.67889443206024 class: ThermoData xyz_dict: coords: @@ -124,7 +158,7 @@ label: Methyleneamidogen molecular_weight: class: ScalarQuantity units: amu - value: 28.033322905795497 + value: 28.03344444340166 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index 27ab8b8999..b1697cd649 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 C u1 p1 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: 141.09563462281307 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1603638729 + - - 0.0 + - 0.0 + - -0.9621832371 + isotopes: + - 12 + - 1 + symbols: + - C + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -92,7 +116,7 @@ label: Methylidyne molecular_weight: class: ScalarQuantity units: amu - value: 13.018641197236564 + value: 13.018612559064998 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index 77c1940709..1b05f4a9ee 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 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: 261.0243632078219 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.53198e-05 + - -7.77517e-05 + - -0.0 + - - 0.2671754796 + - 1.0588514176 + - -0.0 + - - -1.0506758051 + - -0.2980323104 + - -0.0 + - - 0.7838922441 + - -0.7603525969 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -123,7 +157,7 @@ label: Methylium molecular_weight: class: ScalarQuantity units: amu - value: 15.034521442196064 + value: 15.034554736980892 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index 7bab097401..004e7f436b 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,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: -22.713745083221173 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0338019381 + - -0.2162713407 + - 1.38e-08 + - - -0.0624770961 + - 0.6061128681 + - 2.233e-07 + - - -1.2195742698 + - -0.2761736324 + - -7.88e-08 + - - 1.0545925547 + - -0.8760834199 + - -0.8887738938 + - - 1.9444081562 + - 0.4102758101 + - -5.3918e-06 + - - 1.054598588 + - -0.8760782316 + - 0.8887780463 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -154,7 +198,7 @@ label: Methylperoxy anion molecular_weight: class: ScalarQuantity units: amu - value: 47.033322371896176 + value: 47.033355666681004 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index 5186f13733..b261aa040b 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,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: 3.7285503851204185 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0842066629 + - -0.1794465557 + - 1.991e-07 + - - -0.1598999247 + - 0.5373070053 + - 1.9618e-06 + - - -1.1713792404 + - -0.2763089217 + - -6.821e-07 + - - 1.1410756206 + - -0.7957876209 + - 0.8963269207 + - - 1.1408761246 + - -0.7961302062 + - -0.8961016379 + - - 1.8630415977 + - 0.5806124922 + - -0.0002367155 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -156,7 +200,7 @@ label: Methylperoxy molecular_weight: class: ScalarQuantity units: amu - value: 47.033322371896176 + value: 47.033355666681004 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 4d98a66ae2..8bc42f3338 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 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: 10.243276368516318 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7715826758 + - -0.2876349111 + - 0.1768561348 + - - -0.5048570339 + - 0.1567595172 + - -0.5026825195 + - - 1.0742862302 + - -0.5271651761 + - 0.0565481215 + - - 0.3884339216 + - 1.1378868825 + - 0.1506783917 + - - -1.6231899577 + - -0.366493035 + - 1.254732108 + - - -2.5723046166 + - 0.4320744144 + - -0.0144690723 + - - -2.0961494063 + - -1.260743719 + - -0.1935159049 + - - -0.568362321 + - 0.2325484229 + - -1.5835660309 + - - 0.8810751007 + - 1.8821382145 + - -0.4628845495 + - - 0.1183862463 + - 1.4730495889 + - 1.1458214638 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -219,7 +283,7 @@ label: Methylthiirane molecular_weight: class: ScalarQuantity units: amu - value: 74.14474702828466 + value: 74.15225302320307 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index f36630d449..b7c32f5646 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -5,6 +5,40 @@ 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='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: -71.8449803750259 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0788076653 + - 0.6234546563 + - -0.0 + - - -2.991e-06 + - 4.08728e-05 + - -0.0 + - - -1.0794066793 + - 0.6224142392 + - -0.0 + - - 0.0006016311 + - -1.2459046593 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -123,7 +157,7 @@ label: Nitrate molecular_weight: class: ScalarQuantity units: amu - value: 62.00494298062935 + value: 62.005062189928886 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index 08ada2429b..b19f8add41 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -6,6 +6,45 @@ 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='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: -31.16295633903194 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1031314625 + - 0.5643378138 + - -0.0 + - - -0.1421548988 + - -0.0353343313 + - 0.0 + - - -0.1424277628 + - -1.2363002568 + - -0.0 + - - -1.050600862 + - 0.7262341434 + - 0.0 + - - 1.71426159 + - -0.1868332841 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -90,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.75713275744167 + value: -32.75713275744166 class: ThermoData xyz_dict: coords: @@ -139,7 +178,7 @@ label: Nitric acid molecular_weight: class: ScalarQuantity units: amu - value: 63.0128831031091 + value: 63.01303327888682 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index 37ff56beda..e95e69e4b6 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u1 p1 c0 {2,D} 2 O u0 p2 c0 {1,D} 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: 21.899330386507373 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6078430293 + - - 0.0 + - 0.0 + - -0.5318626507 + isotopes: + - 14 + - 16 + symbols: + - N + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -92,7 +116,7 @@ label: Nitric oxide molecular_weight: class: ScalarQuantity units: amu - value: 30.00614205092924 + value: 30.00626126022877 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index 301de56501..2f58511fef 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u1 p0 c0 {1,T} 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: 105.5734151672602 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6237707485 + - - 0.0 + - 0.0 + - -0.5346606415 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -92,7 +116,7 @@ label: Nitrilomethyl molecular_weight: class: ScalarQuantity units: amu - value: 26.017442660836 + value: 26.017502265485767 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index ba77579056..84a89466b7 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -4,13 +4,42 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} 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: -43.148210720723775 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4577409461 + - - -1.05956872 + - -0.0 + - -0.2002616639 + - - 1.05956872 + - 0.0 + - -0.2002616639 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.66365544634001 + value: -23.663655446339988 class: ThermoData xyz_dict: coords: @@ -106,7 +135,7 @@ label: Nitrite molecular_weight: class: ScalarQuantity units: amu - value: 46.0055425157793 + value: 46.005661725078824 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index 6e65eb1395..ce2d01ce76 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 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: 17.203614093602937 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2759765729 + - -1.0727030369 + - -2.27065e-05 + - - 1.7152064486 + - -1.00188e-05 + - 1.279e-07 + - - 2.2760849541 + - 1.0726339723 + - 2.24198e-05 + - - 0.2399849787 + - 4.62685e-05 + - 2.179e-07 + - - -0.4261285288 + - -1.2118710894 + - 8.5559e-06 + - - -1.8108707255 + - -1.2038091532 + - 9.4087e-06 + - - -2.5010814114 + - 9.359e-06 + - -9.31e-08 + - - -1.8108794972 + - 1.2038538875 + - -9.4443e-06 + - - -0.4261239538 + - 1.2119443012 + - -8.3004e-06 + - - 0.1379822914 + - -2.1335480076 + - 1.31946e-05 + - - -2.3520465016 + - -2.1415171517 + - 1.66945e-05 + - - -3.5844158519 + - -0.0001779746 + - -3.442e-07 + - - -2.3521294914 + - 2.1414406497 + - -1.71101e-05 + - - 0.1382670254 + - 2.1333836926 + - -1.31046e-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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -283,7 +367,7 @@ label: Nitrobenzene molecular_weight: class: ScalarQuantity units: amu - value: 123.10944957671894 + value: 123.10936599051087 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index 0d7ff81f03..c7b3dc1547 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} 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: 9.040623056579847 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3177832417 + - - -1.09055698 + - -0.0 + - -0.1390301683 + - - 1.09055698 + - 0.0 + - -0.1390301683 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -108,7 +137,7 @@ label: Nitrogen dioxide molecular_weight: class: ScalarQuantity units: amu - value: 46.0055425157793 + value: 46.005661725078824 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index 2cd39feb13..7daadf7698 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 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: -16.49846624881274 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3145381747 + - 0.0003692036 + - -0.0033470209 + - - 0.1731558492 + - -8.002e-07 + - -0.0098742426 + - - 0.7258112322 + - 1.0751936334 + - 0.0024861389 + - - 0.7250535485 + - -1.0755848781 + - 0.0024846337 + - - -1.6564362827 + - -0.9024102443 + - -0.4985506364 + - - -1.6192223002 + - -0.0025671093 + - 1.0416633829 + - - -1.6561215598 + - 0.9058976898 + - -0.4936771042 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -171,7 +220,7 @@ label: Nitromethane molecular_weight: class: ScalarQuantity units: amu - value: 61.04006395797536 + value: 61.040216462059725 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index e72c0efd81..deea96bc29 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -4,6 +4,35 @@ 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='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: 229.053462903577 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 6.1e-09 + - -1.10870665 + - - 0.0 + - -1.39e-08 + - 0.0 + - - 0.0 + - 6.1e-09 + - 1.10870665 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -107,7 +136,7 @@ label: Nitronium molecular_weight: class: ScalarQuantity units: amu - value: 46.0055425157793 + value: 46.005661725078824 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index 993df18713..791bb953df 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -6,6 +6,40 @@ 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='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: 20.603626623798785 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6497663192 + - -1.019402958 + - -0.0 + - - -0.058746947 + - 3.8785e-06 + - 0.0 + - - 0.6497001923 + - 1.0194363519 + - -0.0 + - - -1.2480629329 + - -3.67876e-05 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -124,7 +158,7 @@ label: Nitrooxidanyl molecular_weight: class: ScalarQuantity units: amu - value: 62.00494298062935 + value: 62.005062189928886 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index 88f1624a59..bdd466e347 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -4,13 +4,42 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} 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: 13.249883650700438 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0482917181 + - -0.061724329 + - -0.0 + - - -0.7944798803 + - 0.5242193179 + - 0.0 + - - -1.5324500057 + - -0.3275277041 + - -0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.0186824347021814 + value: -3.018682434702179 class: ThermoData xyz_dict: coords: @@ -107,7 +136,7 @@ label: Nitrosyl chloride molecular_weight: class: ScalarQuantity units: amu - value: 65.45914419321565 + value: 65.4584028603842 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index d5b8a43061..dbb8dcdff0 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -4,13 +4,42 @@ adjacency_list: | 2 N u0 p1 c0 {1,D} {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: 25.99130102339632 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5553972202 + - 0.1578429576 + - -0.0 + - - -0.6183694846 + - -0.0414761492 + - -0.0 + - - 1.059175335 + - -0.7730915101 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.664218808500888 + value: 21.664218808500873 class: ThermoData xyz_dict: coords: @@ -68,7 +97,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.50229538874609 + value: 26.502295388746084 class: ThermoData xyz_dict: coords: @@ -107,7 +136,7 @@ label: Nitrosyl hydride molecular_weight: class: ScalarQuantity units: amu - value: 31.01408217340899 + value: 31.014232349186717 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index 00ae3fab7e..6308e5e82c 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p1 c0 {1,S} {2,D} 4 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: -17.742844637238246 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1578181358 + - -0.5163750842 + - 0.0 + - - -1.0457443545 + - 0.2525138373 + - -0.0 + - - 1.0699280074 + - 0.0701548125 + - 0.0 + - - 0.9112577274 + - 1.0332763912 + - -0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -79,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.149224170040863 + value: -17.14922417004086 class: ThermoData xyz_dict: coords: @@ -123,7 +157,7 @@ label: Nitrous acid molecular_weight: class: ScalarQuantity units: amu - value: 47.01348263825905 + value: 47.013632814036775 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index c4e8a9d29e..ae4bf02b8f 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -4,6 +4,35 @@ 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='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: 20.037124110215604 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -3.70181e-05 + - 1.1875498436 + - - 0.0 + - 7.21022e-05 + - 0.0730019236 + - - -0.0 + - -3.06986e-05 + - -1.1029827964 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -107,7 +136,7 @@ label: Nitrous oxide molecular_weight: class: ScalarQuantity units: amu - value: 44.01288363700843 + value: 44.01312205560748 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index e745f43323..5ea8d898f7 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 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: 16.47588216871986 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5360096932 + - -0.0241834274 + - 0.0 + - - 0.7287427114 + - 0.0060204298 + - -0.0 + - - -1.0389369197 + - 0.0605602769 + - -0.87474436 + - - -1.0389369197 + - 0.0605602769 + - 0.87474436 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -124,7 +158,7 @@ label: Nitroxyl molecular_weight: class: ScalarQuantity units: amu - value: 32.02202229588874 + value: 32.022203438144665 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index a41862a04f..0ffce576e7 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -5,13 +5,47 @@ 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='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: 2.9127459978434365 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.2467405738 + - - 0.0 + - 0.0 + - -0.5860022363 + - - 1.0778907593 + - 0.0 + - -1.0682834302 + - - -1.0778907593 + - -0.0 + - -1.0682834302 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.004491604520883 + value: -18.00449160452086 class: ThermoData xyz_dict: coords: @@ -123,7 +157,7 @@ label: Nitryl chloride molecular_weight: class: ScalarQuantity units: amu - value: 81.4585446580657 + value: 81.45780332523425 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index 2c159be5a8..1f0ae4f811 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -9,6 +9,60 @@ 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='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: 22.917651462268772 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.166594763 + - 0.8647964716 + - 0.4963530225 + - - 0.9181856746 + - 2.1410330579 + - -0.4967630175 + - - -0.8645605664 + - 2.1661908547 + - 0.4967459125 + - - -2.1414411116 + - 0.9184124588 + - -0.4963359175 + - - -2.166594763 + - -0.8647964716 + - 0.4963530225 + - - -0.9181856746 + - -2.1410330579 + - -0.4967630175 + - - 0.8645605664 + - -2.1661908547 + - 0.4967459125 + - - 2.1414411116 + - -0.9184124588 + - -0.4963359175 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -187,7 +241,7 @@ label: Octasulfur molecular_weight: class: ScalarQuantity units: amu - value: 256.5200245530857 + value: 256.5800166330739 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 3fb9c22e70..f62ac15b50 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,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: -68.5241709906177 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.34507346 + - 0.0 + - 1.6981596431 + - - 0.69322522 + - 0.0 + - 0.5330017731 + - - 1.39184007 + - 0.0 + - -0.6560140669 + - - 0.6928657 + - 0.0 + - -1.8548608869 + - - -0.6928657 + - 0.0 + - -1.8548608869 + - - -1.39184007 + - 0.0 + - -0.6560140669 + - - -0.69322522 + - 0.0 + - 0.5330017731 + - - -1.34507346 + - 0.0 + - 1.6981596431 + - - 2.47389167 + - 0.0 + - -0.6257716469 + - - 1.23740893 + - 0.0 + - -2.7904260569 + - - -1.23740893 + - 0.0 + - -2.7904260569 + - - -2.47389167 + - 0.0 + - -0.6257716469 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -251,7 +325,7 @@ label: Orthodifluorobenzene molecular_weight: class: ScalarQuantity units: amu - value: 114.09277632340684 + value: 114.09254256142104 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index cd829b4960..ad6eae5638 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 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: -18.41947630152693 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0020393455 + - -1.063281315 + - -0.0 + - - 0.0013692372 + - -0.0651080999 + - -1.03072128 + - - -0.0012949872 + - 1.0710380998 + - 0.0 + - - 0.0013692372 + - -0.0651080999 + - 1.03072128 + - - 0.8946088973 + - -0.1341620538 + - -1.65805031 + - - -0.8873406933 + - -0.1343357836 + - -1.66429864 + - - -0.891954601 + - 1.6961293257 + - 0.0 + - - 0.8850720344 + - 1.7021854692 + - 0.0 + - - -0.8873406933 + - -0.1343357836 + - 1.66429864 + - - 0.8946088973 + - -0.1341620538 + - 1.65805031 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -145,7 +209,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.542418272195421 + value: -15.54241827219541 class: ThermoData xyz_dict: coords: @@ -219,7 +283,7 @@ label: Oxetane molecular_weight: class: ScalarQuantity units: amu - value: 58.079144423999 + value: 58.07915140891889 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index 96b2b03c6c..7d43f272e2 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -8,13 +8,62 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,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: -11.950409503940172 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.72918382 + - 0.0 + - 0.367657915 + - - 0.0 + - 0.0 + - -0.845290815 + - - -0.72918382 + - 0.0 + - 0.367657915 + - - 1.26482849 + - 0.91896625 + - 0.587607885 + - - 1.26482849 + - -0.91896625 + - 0.587607885 + - - -1.26482849 + - 0.91896625 + - 0.587607885 + - - -1.26482849 + - -0.91896625 + - 0.587607885 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.9513188909801081 + value: 0.951318890980108 class: ThermoData xyz_dict: coords: @@ -171,7 +220,7 @@ label: Oxirane molecular_weight: class: ScalarQuantity units: amu - value: 44.05256310428268 + value: 44.05256776089595 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index 900b000f13..980e739631 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 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: 43.21662257089027 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2513172579 + - -0.1233757037 + - -0.0 + - - -0.0231563603 + - 0.0345562166 + - -0.0 + - - -1.1890156661 + - 0.0079164548 + - 0.0 + - - 2.1431599437 + - 0.4695852842 + - -0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -124,7 +158,7 @@ label: Oxoethenyl molecular_weight: class: ScalarQuantity units: amu - value: 41.028742736843434 + value: 41.028654494022106 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index 5633a52dc3..a81f4e67fe 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -4,13 +4,42 @@ 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='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: 196.78859353079775 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.4901e-06 + - 0.0 + - 0.5130504487 + - - 3.5559e-06 + - 0.0 + - -0.5860853913 + - - 2.84939e-05 + - 0.0 + - 1.6103804387 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 209.18695765816457 + value: 209.1869576581644 class: ThermoData xyz_dict: coords: @@ -107,7 +136,7 @@ label: Oxomethylium molecular_weight: class: ScalarQuantity units: amu - value: 29.01804166208662 + value: 29.018013023915053 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index 003a75c837..3d2d4d528e 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 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: 143.67144662773885 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.68486e-05 + - 2.405e-06 + - 0.0693189045 + - - 0.9415900298 + - 0.0286029871 + - -0.1848747499 + - - -0.4460814383 + - -0.8296427401 + - -0.1848358848 + - - -0.49564338 + - 0.8010205132 + - -0.1848406016 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -79,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 144.12094591953573 + value: 144.1209459195357 class: ThermoData xyz_dict: coords: @@ -122,7 +156,7 @@ label: Oxonium molecular_weight: class: ScalarQuantity units: amu - value: 19.023220832289304 + value: 19.023313731723896 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index fd20663dc7..74b78d7fa9 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {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: 6.523695726358303 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.08603975 + - 0.0 + - 0.2617734646 + - - -0.0 + - -0.0 + - -0.5889902954 + - - -1.08603975 + - 0.0 + - 0.2617734646 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index dc784e0855..6a53e01874 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -4,6 +4,35 @@ 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='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: 37.37410344200968 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.05930237 + - -0.0 + - 0.21205874 + - - 0.0 + - 0.0 + - -0.42411748 + - - -1.05930237 + - -0.0 + - 0.21205874 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index f1b40548ad..f6ab1015df 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {2,S} 4 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: -0.18048451473113825 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4937573367 + - -0.3089672661 + - -0.1226719864 + - - 0.4837676119 + - 0.6415589217 + - 0.0273131677 + - - -1.029453346 + - -0.1233062226 + - -0.0016979215 + - - 1.6805072932 + - -0.5645274603 + - 0.791735215 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -79,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.8871202226714643 + value: 3.8871202226714616 class: ThermoData xyz_dict: coords: @@ -123,7 +157,7 @@ label: Peroxyhypochlorous acid molecular_weight: class: ScalarQuantity units: amu - value: 68.45974319446627 + value: 68.4589136188135 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index 6c3cc3b909..f6aa21354c 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p1 c0 {1,S} {3,D} 5 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: -2.330123756238295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2708546075 + - -0.4665787809 + - 1.211e-06 + - - 0.5287109693 + - 0.7212100638 + - 0.0001106069 + - - -0.813404616 + - 0.5417229744 + - -0.0001902679 + - - -1.158448999 + - -0.5853777477 + - 0.0001313248 + - - 0.5648996896 + - -1.1460891032 + - -0.0006132664 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -139,7 +178,7 @@ label: Peroxynitrous acid molecular_weight: class: ScalarQuantity units: amu - value: 63.0128831031091 + value: 63.01303327888682 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index 650a2ae7c1..29420429d1 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 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: 56.66016369298555 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1683453445 + - -0.7483393644 + - -0.0 + - - 1.1913457933 + - 0.6463953354 + - 0.0 + - - -0.0001212278 + - 1.362351855 + - 0.0 + - - -1.1914487947 + - 0.6461902184 + - 0.0 + - - -1.1681800597 + - -0.7485641348 + - -0.0 + - - 0.0001378576 + - -1.544934181 + - -0.0 + - - 2.1447990227 + - -1.2451127583 + - -0.0 + - - 2.1414245775 + - 1.1816057788 + - 0.0 + - - -0.0003004786 + - 2.4491605402 + - 0.0 + - - -2.1417160434 + - 1.1812037586 + - 0.0 + - - -2.1446805578 + - -1.2454556914 + - -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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -235,7 +304,7 @@ label: Phenide molecular_weight: class: ScalarQuantity units: amu - value: 77.10390706093963 + value: 77.10370426543204 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 1bd9c739ca..dad01b2f56 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 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: -20.202497621536946 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8453837555 + - 0.0295760602 + - 5.06e-08 + - - 1.1227841076 + - 1.2115811487 + - 8.74e-08 + - - -0.2640222666 + - 1.1903986215 + - -2.591e-07 + - - -0.9345809305 + - -0.0261004497 + - -1.145e-07 + - - -0.2178775969 + - -1.2164332441 + - 1.168e-07 + - - 1.1653261934 + - -1.181153222 + - -2.85e-08 + - - -2.291782753 + - -0.1106233534 + - -6.077e-07 + - - 2.927851819 + - 0.0495824279 + - 1.715e-07 + - - 1.6391798936 + - 2.1641634491 + - 1.427e-07 + - - -0.8250201062 + - 2.1197749605 + - -7.727e-07 + - - -0.7595042787 + - -2.1539490256 + - 4.314e-07 + - - 1.71874682 + - -2.1129016733 + - 3.122e-07 + - - -2.6690716984 + - 0.7711032015 + - 5.4602e-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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -267,7 +346,7 @@ label: Phenol molecular_weight: class: ScalarQuantity units: amu - value: 94.11124764826945 + value: 94.11107581924004 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index 88359266fa..779752c48c 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -13,13 +13,87 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,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: -36.34025587106406 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8192360722 + - -9.9612e-05 + - -0.0 + - - 1.094050218 + - 1.1925714221 + - 0.0 + - - -0.285874881 + - 1.2057456813 + - 0.0 + - - -1.0746509316 + - 9.15464e-05 + - 0.0 + - - -0.2860355699 + - -1.2055941435 + - -0.0 + - - 1.0938476841 + - -1.1926166694 + - -0.0 + - - -2.3334965424 + - 2.2438e-06 + - -0.0 + - - 2.9038525605 + - -0.0004218717 + - -0.0 + - - 1.629921001 + - 2.1406049061 + - 0.0 + - - -0.8292486536 + - 2.1468090469 + - 0.0 + - - -0.8294126854 + - -2.1467184233 + - -0.0 + - - 1.6294245663 + - -2.1408809583 + - -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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.75817272356169 + value: 32.75817272356168 class: ThermoData xyz_dict: coords: @@ -250,7 +324,7 @@ label: Phenolate molecular_weight: class: ScalarQuantity units: amu - value: 93.10330752578969 + value: 93.1031047302821 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 3b19e05180..636d00699a 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -14,6 +14,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,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: 15.192601700035697 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7724617426 + - -8.85425e-05 + - -0.0 + - - 1.0795492878 + - 1.2194790402 + - 0.0 + - - -0.2878069932 + - 1.2355343386 + - 0.0 + - - -1.0443926523 + - 8.18265e-05 + - 0.0 + - - -0.2879629904 + - -1.2354083266 + - -0.0 + - - 1.0793677531 + - -1.2195271931 + - -0.0 + - - -2.2860136701 + - 1.42251e-05 + - -0.0 + - - 2.8557646064 + - -0.0003588535 + - -0.0 + - - 1.6364608915 + - 2.1488846202 + - 0.0 + - - -0.8536463461 + - 2.1590196272 + - 0.0 + - - -0.8537972344 + - -2.1589518028 + - -0.0 + - - 1.636030558 + - -2.1491342502 + - -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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -252,7 +326,7 @@ label: Phenoxy molecular_weight: class: ScalarQuantity units: amu - value: 93.10330752578969 + value: 93.1031047302821 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 9b952a67ca..05048793e1 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -13,6 +13,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 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: 82.19645495675569 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2195899013 + - -0.7668271314 + - -0.0 + - - 1.2064100381 + - 0.627667654 + - -0.0 + - - -8.7592e-06 + - 1.3149549507 + - -0.0 + - - -1.2063865716 + - 0.6276294078 + - 0.0 + - - -1.2195683886 + - -0.766850467 + - 0.0 + - - 1.60211e-05 + - -1.3879035692 + - 0.0 + - - 2.1519039331 + - -1.3184170029 + - -0.0 + - - 2.1431454707 + - 1.1733138179 + - -0.0 + - - -0.0001357636 + - 2.3982027192 + - -0.0 + - - -2.1432210182 + - 1.1732012128 + - 0.0 + - - -2.1520060684 + - -1.3183258171 + - 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -157,7 +226,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 94.55412265683867 + value: 94.55412265683862 class: ThermoData xyz_dict: coords: @@ -236,7 +305,7 @@ label: Phenyl molecular_weight: class: ScalarQuantity units: amu - value: 77.10390706093963 + value: 77.10370426543204 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index a77c01685f..0e406f530e 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {8,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: 37.832264258679835 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2475821454 + - 0.2576880757 + - 0.0439231756 + - - 1.3542812 + - 1.3187846783 + - -0.0244492676 + - - -0.0080425673 + - 1.0833737633 + - -0.0753591217 + - - -0.5085969406 + - -0.2189399135 + - -0.0541632091 + - - 0.400041685 + - -1.2736259033 + - 0.0020626676 + - - 1.765496916 + - -1.0409186791 + - 0.0548123271 + - - -1.9514729528 + - -0.5200322442 + - -0.0897148971 + - - -2.9459007252 + - 0.3335331887 + - 0.1202471162 + - - 3.3139720647 + - 0.4446418287 + - 0.0821482548 + - - 1.7245183487 + - 2.336945115 + - -0.0447382597 + - - -0.6896973508 + - 1.9223092951 + - -0.1468375432 + - - 0.0265844064 + - -2.2920543396 + - 0.0105638058 + - - 2.4528235927 + - -1.8770827761 + - 0.1032847967 + - - -2.1958518572 + - -1.5589553906 + - -0.2956456925 + - - -3.9769206989 + - 0.0071561204 + - 0.0723630159 + - - -2.775761069 + - 1.3778623525 + - 0.3547088757 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -211,7 +305,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.35258295022911 + value: 55.35258295022908 class: ThermoData xyz_dict: coords: @@ -315,7 +409,7 @@ label: Phenylethene molecular_weight: class: ScalarQuantity units: amu - value: 104.14912957789251 + value: 104.14890047251998 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index 1bb7dee0ac..66cbfb8a0a 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -12,13 +12,82 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 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: 272.7517202538478 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2675024315 + - -0.8154293616 + - -0.0 + - - 1.2077563611 + - 0.6061999202 + - 0.0 + - - 7.68705e-05 + - 1.2870114606 + - 0.0 + - - -1.2075990728 + - 0.6062268597 + - 0.0 + - - -1.2676056467 + - -0.8153133738 + - -0.0 + - - -2.39095e-05 + - -1.1705233668 + - -0.0 + - - 2.1768786362 + - -1.3988931406 + - -0.0 + - - 2.1625445627 + - 1.1197519229 + - 0.0 + - - -0.0001124493 + - 2.3687496829 + - 0.0 + - - -2.1626030415 + - 1.1197413881 + - 0.0 + - - -2.1773499124 + - -1.3983826832 + - -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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 323.10365410191014 + value: 323.1036541019098 class: ThermoData xyz_dict: coords: @@ -156,7 +225,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 283.99323959367194 + value: 283.9932395936718 class: ThermoData xyz_dict: coords: @@ -235,7 +304,7 @@ label: Phenylium molecular_weight: class: ScalarQuantity units: amu - value: 77.10390706093963 + value: 77.10370426543204 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 78b3d60356..057021040b 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -5,6 +5,40 @@ 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='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: -54.27956233801382 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4926541167 + - - 0.0 + - 0.0 + - 1.6640276667 + - - -1.4416803 + - 0.0 + - -0.4784748833 + - - 1.4416803 + - -0.0 + - -0.4784748833 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -123,7 +157,7 @@ label: Phosgene molecular_weight: class: ScalarQuantity units: amu - value: 98.9161058241797 + value: 98.91432513526797 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index d2fef1d845..fe812d3b99 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 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: -9.788083156475956 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3715931312 + - -0.0683845804 + - 0.3118201675 + - - 0.8076026125 + - 1.1690381032 + - -0.2044089169 + - - -0.6480529566 + - 1.2904840043 + - 0.2253156675 + - - -1.4483443763 + - 0.0726273169 + - -0.2305728269 + - - -0.7742548461 + - -1.2195728893 + - 0.2245471963 + - - 0.6870554623 + - -1.2437175985 + - -0.2037202201 + - - 2.3590247303 + - -0.1180275768 + - 0.1060967028 + - - 0.8581777526 + - 1.2186623592 + - -1.3076934905 + - - 1.3890517658 + - 2.0075722207 + - 0.1850480404 + - - -1.0792840513 + - 2.2084518816 + - -0.1821979362 + - - -0.6845241069 + - 1.3671874726 + - 1.3163710881 + - - -2.4727244689 + - 0.1238826576 + - 0.1464790395 + - - -1.5164125475 + - 0.0763946553 + - -1.3251199641 + - - -1.2937648807 + - -2.089671017 + - -0.184943486 + - - -0.8195170768 + - -1.2936979239 + - 1.3154415931 + - - 1.1811226984 + - -2.1356586127 + - 0.1877016839 + - - 0.7336628923 + - -1.299557674 + - -1.3068898425 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -331,7 +430,7 @@ label: Piperidine molecular_weight: class: ScalarQuantity units: amu - value: 85.1475883071405 + value: 85.14775012445139 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index 8fed1a47de..d180cab42a 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 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: 132.90109870473987 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1171968795 + - -9.426e-07 + - -2.1198e-06 + - - -0.1995389105 + - 4.2075e-06 + - 1.18775e-05 + - - -1.4787456605 + - -1.8024e-06 + - -6.6929e-06 + - - 1.6832685395 + - 0.9271886174 + - -9.1945e-06 + - - 1.6832576095 + - -0.9271973926 + - -9.194e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -140,7 +179,7 @@ label: Propadienylidene molecular_weight: class: ScalarQuantity units: amu - value: 38.04798346922994 + value: 38.04786658823705 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index ec5a9f8432..7ffe68bc68 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 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: -59.772767614043275 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9680407648 + - -0.0391903738 + - 0.0666204558 + - - 0.6767526939 + - 0.7445729993 + - -0.0844298788 + - - -0.5591279714 + - -0.1372214018 + - -0.0149339263 + - - -1.7386656557 + - 0.5376443345 + - 0.059915471 + - - -0.5130092494 + - -1.3475431583 + - -0.0348425684 + - - 2.0479893841 + - -0.8065078759 + - -0.702645084 + - - 2.0069429011 + - -0.543214692 + - 1.0325110189 + - - 2.83045408 + - 0.6243245816 + - -0.0120028365 + - - 0.6531494868 + - 1.2650411826 + - -1.0476780256 + - - 0.5964296274 + - 1.5202592774 + - 0.6831594027 + - - -2.5922917549 + - 0.0094746516 + - 0.0586723972 + - - -1.781933063 + - 1.5384904577 + - 0.0437754736 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -251,7 +325,7 @@ label: Propanamide molecular_weight: class: ScalarQuantity units: amu - value: 73.09382613255792 + value: 73.09398329325555 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index e2c37a0315..adf80b641f 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,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: -24.1859648860935 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2672865575 + - -0.2592481754 + - -2.638e-07 + - - 4.8462e-06 + - 0.5865554162 + - 2.304e-06 + - - -1.2672817834 + - -0.2592427024 + - 2.5674e-06 + - - 1.3074323779 + - -0.9042875363 + - -0.8815443428 + - - 1.3077278581 + - -0.9038600126 + - 0.8818443105 + - - 2.1661574574 + - 0.3602548197 + - -0.0003090805 + - - 1.24954e-05 + - 1.2436945607 + - 0.8748559205 + - - -9.5209e-06 + - 1.2436845718 + - -0.8748579209 + - - -2.1661435657 + - 0.3602772145 + - 0.0001541743 + - - -1.3076910055 + - -0.9039534663 + - -0.8817754789 + - - -1.3075438184 + - -0.9041973817 + - 0.8816047726 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -235,7 +304,7 @@ label: Propane molecular_weight: class: ScalarQuantity units: amu - value: 44.09562420410844 + value: 44.09569312198473 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index 734f6faa9a..fdf304e8da 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,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: 5.743274354249496 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2285424987 + - -0.1617319724 + - 6.72e-07 + - - -0.1344989758 + - 0.4534131957 + - 1.9185e-06 + - - -1.2738658168 + - -0.2208434194 + - 5.477e-07 + - - 1.1735234695 + - -1.2513035651 + - 2.38002e-05 + - - 1.7986498747 + - 0.1533756251 + - 0.8779150378 + - - 1.7986186227 + - 0.1533344066 + - -0.8779481447 + - - -0.1700829933 + - 1.540654578 + - -6.3264e-06 + - - -2.2316324332 + - 0.2850961629 + - 2.529e-07 + - - -1.2901427769 + - -1.3061840313 + - -3.4486e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -203,7 +262,7 @@ label: Propene molecular_weight: class: ScalarQuantity units: amu - value: 42.07974395914894 + value: 42.079750944068834 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index 87a262031a..d12b36d326 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 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: -44.37573182924905 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4364210254 + - -0.4992369273 + - 4.52391e-05 + - - 0.5433439612 + - 0.7277378853 + - -7.48274e-05 + - - -0.9275903453 + - 0.4191812085 + - 0.0001330988 + - - -1.3960496464 + - -0.6858614549 + - -6.56832e-05 + - - 1.2483975181 + - -1.1174645896 + - 0.8781850802 + - - 1.2472785482 + - -1.1184124756 + - -0.8771801623 + - - 2.4884070185 + - -0.211809953 + - -0.0007616063 + - - 0.731855031 + - 1.3695019609 + - -0.8691879971 + - - 0.7321234902 + - 1.3699319242 + - 0.8686491311 + - - -1.5927122823 + - 1.3090517737 + - 0.0001999578 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -145,7 +209,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.62011762439327 + value: -40.62011762439324 class: ThermoData xyz_dict: coords: @@ -219,7 +283,7 @@ label: Propionaldehyde molecular_weight: class: ScalarQuantity units: amu - value: 58.079144423999 + value: 58.07915140891889 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index 78cb7eeff9..67c6f4f991 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -12,6 +12,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,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: 25.0179270450505 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2200767354 + - -0.2399934993 + - -0.0210201918 + - - -0.0803335374 + - 0.5536984213 + - 0.0280883348 + - - -1.2968181707 + - -0.2954235349 + - -0.0180840552 + - - 1.2843277136 + - -0.9352911579 + - 0.8191804428 + - - 2.0903097025 + - 0.4170733482 + - 0.0234707708 + - - 1.2859022271 + - -0.823504151 + - -0.9416612296 + - - -0.0940650228 + - 1.1680199836 + - 0.9416726487 + - - -0.1067153804 + - 1.2798272719 + - -0.7938681149 + - - -2.2761543442 + - 0.1440869148 + - -0.1562960907 + - - -1.2411550601 + - -1.3599005322 + - 0.1735970459 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -146,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.0065629456073 + value: 25.006562945607293 class: ThermoData xyz_dict: coords: @@ -220,7 +284,7 @@ label: Propyl molecular_weight: class: ScalarQuantity units: amu - value: 43.08768408162869 + value: 43.08772203302678 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index a53bb5457d..b9438e478f 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 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: -21.55150603795479 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.5020049194 + - 0.1013703131 + - 0.1458772337 + - - -0.149014532 + - -0.0454621153 + - -0.4844137251 + - - 1.0369960093 + - 0.6105706224 + - 0.0551685292 + - - 0.8209335299 + - -0.7779292385 + - 0.2481795773 + - - -1.4059165294 + - 0.3346636008 + - 1.2070492472 + - - -2.0728018573 + - -0.8240221991 + - 0.0487606105 + - - -2.0647955423 + - 0.901393622 + - -0.3399185854 + - - -0.1480871523 + - -0.274123678 + - -1.5491814827 + - - 0.9441730408 + - 1.2214832529 + - 0.9496868444 + - - 1.8641004541 + - 0.8651663878 + - -0.601625479 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -219,7 +283,7 @@ label: Propylene oxide molecular_weight: class: ScalarQuantity units: amu - value: 58.079144423999 + value: 58.07915140891889 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index 561eeb664c..107b26ee3e 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {3,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: 45.81323961136334 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2378035184 + - -3.55474e-05 + - -2.54371e-05 + - - -0.219308961 + - 0.0001391897 + - -0.0001123616 + - - -1.4162636122 + - 1.01548e-05 + - 3.28955e-05 + - - 1.6224556904 + - 0.1747406747 + - 1.0056059822 + - - 1.6229028026 + - 0.7833827842 + - -0.6539938532 + - - 1.6218581631 + - -0.95863121 + - -0.3511333316 + - - -2.4806023269 + - -0.0001750318 + - 0.0001506219 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -171,7 +220,7 @@ label: Propyne molecular_weight: class: ScalarQuantity units: amu - value: 40.06386371418944 + value: 40.063808766152945 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index 2e10b2a843..dc723c9018 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,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: 130.82380891121005 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.765e-06 + - -0.0001676961 + - 1.2654953171 + - - 4.8023e-05 + - -1.4e-09 + - -3.0e-09 + - - -1.899e-06 + - 0.0001681731 + - -1.2654947331 + - - -0.0001332954 + - 0.0005459195 + - 2.3296425967 + - - -0.0001328586 + - -0.0005487732 + - -2.3296460827 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -101,7 +140,7 @@ label: Propynylidene molecular_weight: class: ScalarQuantity units: amu - value: 38.04798346922994 + value: 38.04786658823705 multiplicity: 3 reference_data: ATcT: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index ca538967ba..60e2024a4d 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 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: 35.25538463791885 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1371883222 + - 0.7143214095 + - -0.0 + - - 0.0042578401 + - 1.4092941434 + - 0.0 + - - -1.1327777253 + - 0.721045182 + - 0.0 + - - -1.1921979096 + - -0.6644463247 + - 0.0 + - - -0.0041511325 + - -1.3758257021 + - -0.0 + - - 1.1881784916 + - -0.6715623158 + - -0.0 + - - 2.0538723261 + - 1.2963339656 + - -0.0 + - - -2.0462739162 + - 1.3082146443 + - 0.0 + - - -2.1500376948 + - -1.1691960117 + - 0.0 + - - -0.0076811177 + - -2.4595410805 + - -0.0 + - - 2.1428752433 + - -1.1820640146 + - -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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -156,7 +225,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.18686970220381 + value: 43.186869702203786 class: ThermoData xyz_dict: coords: @@ -235,7 +304,7 @@ label: Pyridine molecular_weight: class: ScalarQuantity units: amu - value: 79.09994757226201 + value: 79.09992359070371 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 5fd459a129..8574c49494 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 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: 0.6274408849824222 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0012290734 + - -1.164626529 + - -0.3487274671 + - - -1.1546026727 + - -0.4459234826 + - 0.1692385578 + - - -0.7744144054 + - 1.0215956063 + - -0.0564483775 + - - 0.7719610158 + - 1.0235496804 + - -0.0556251455 + - - 1.1557861522 + - -0.4433648001 + - 0.168635167 + - - 0.002400372 + - -2.139283111 + - -0.0822405006 + - - -2.0642682494 + - -0.7372184312 + - -0.3588772149 + - - -1.3151825947 + - -0.6286726222 + - 1.244464371 + - - -1.1555130592 + - 1.3692671227 + - -1.016842932 + - - -1.1939955249 + - 1.6680884615 + - 0.7147600068 + - - 1.1889091445 + - 1.670015472 + - 0.7170257129 + - - 1.1532651015 + - 1.3736707422 + - -1.0150376834 + - - 1.3177489248 + - -0.6265068028 + - 1.2435602143 + - - 2.0656518317 + - -0.732117152 + - -0.3605209148 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -283,7 +367,7 @@ label: Pyrrolidine molecular_weight: class: ScalarQuantity units: amu - value: 71.1210069874242 + value: 71.12116647642844 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index b8cd6a36d9..d677d55394 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.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: -55.04093615097327 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.287764015 + - -0.5619369947 + - 0.6115400918 + - - -1.6007804528 + - 0.1659842023 + - -0.5319965186 + - - -0.093477395 + - 1.0274273835 + - -0.0413037306 + - - 1.0671329425 + - -0.3079044693 + - -0.0726685322 + - - 2.4613192979 + - 0.093069521 + - 0.3370428636 + - - 0.7737942944 + - -1.4298042792 + - -0.3899382542 + - - -3.2065968893 + - -1.0327940613 + - 0.2552171609 + - - -2.546293713 + - 0.1252268153 + - 1.4183842943 + - - -1.6413049896 + - -1.3422593427 + - 1.0127945894 + - - -1.3267576506 + - -0.5247391291 + - -1.3294018859 + - - -2.2437894467 + - 0.9377314101 + - -0.9575725071 + - - 2.5558028556 + - 1.164241161 + - 0.5093713988 + - - 3.1563748214 + - -0.2185192492 + - -0.4428077851 + - - 2.718402341 + - -0.4445650614 + - 1.25087303 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.037085163330683 + value: -28.037085163330666 class: ThermoData xyz_dict: coords: @@ -283,7 +367,7 @@ label: S-Ethyl thioacetate molecular_weight: class: ScalarQuantity units: amu - value: 104.17072881285102 + value: 104.17823713607608 multiplicity: 1 reference_data: CATCH: diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index 5ede4854af..92567d56aa 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -232,7 +232,7 @@ label: S-Isopropyl thioacetate molecular_weight: class: ScalarQuantity units: amu - value: 118.19731013256734 + value: 118.20482078409901 multiplicity: 1 reference_data: CATCH: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index b00790664f..c6ad16679e 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 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: -195.5587288793829 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.6690322089 + - -0.2085124493 + - 0.4953253713 + - - -1.529697101 + - -0.0802347817 + - -0.2022026826 + - - -1.2494597664 + - -0.795728669 + - -1.1245361168 + - - -0.6959997523 + - 1.0714617487 + - 0.2954327536 + - - 0.6952746677 + - 1.0693676777 + - -0.3041597873 + - - 1.5299702337 + - -0.0774213314 + - 0.2031787232 + - - 1.2522619632 + - -0.7828580765 + - 1.1339886335 + - - 2.667006526 + - -0.2137977716 + - -0.496534551 + - - -3.1501929149 + - -0.9543337305 + - 0.1151328118 + - - -1.2266452511 + - 1.9905953366 + - 0.0345390352 + - - -0.6613471016 + - 1.0238856333 + - 1.3841907823 + - - 1.225199229 + - 1.9910451625 + - -0.0508583207 + - - 0.6605612606 + - 1.0127882247 + - -1.3924642924 + - - 3.1489243773 + - -0.9558447746 + - -0.1099807536 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -283,7 +367,7 @@ label: Succinic acid molecular_weight: class: ScalarQuantity units: amu - value: 118.08804689330597 + value: 118.08799427357611 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index 0b52295ca9..31106bd71c 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 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: 51.782349030903184 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9554633903 + - -0.208019768 + - -6.86794e-05 + - - 1.8707531907 + - 0.1628780377 + - 9.3579e-06 + - - 0.4782264225 + - 0.6015151748 + - 5.01141e-05 + - - -0.4782437062 + - -0.6015789851 + - 5.06746e-05 + - - -1.8707397051 + - -0.1628614222 + - 1.08307e-05 + - - -2.9554344238 + - 0.2080821962 + - -6.93421e-05 + - - 0.3060791851 + - 1.2248580402 + - -0.8787093601 + - - 0.3061109595 + - 1.2248426338 + - 0.8788280699 + - - -0.3061979112 + - -1.2249149978 + - 0.8788338088 + - - -0.3061722099 + - -1.2249395053 + - -0.8787122312 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -219,7 +283,7 @@ label: Succinonitrile molecular_weight: class: ScalarQuantity units: amu - value: 80.08804796110464 + value: 80.08817182701742 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index 576d001e38..33acd261b5 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 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: 34.236833776977434 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0789093559 + - - 0.0 + - 0.0 + - -1.2625496941 + isotopes: + - 32 + - 1 + symbols: + - S + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -92,7 +116,7 @@ label: Sulfanyl molecular_weight: class: ScalarQuantity units: amu - value: 33.07294319161546 + value: 33.08047316809219 multiplicity: 2 reference_data: Third Millennium Ideal Gas and Condensed Phase Thermochemical Database for Combustion: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index ac6238fe46..c5f9ce57f5 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 F u0 p3 c0 {1,S} 7 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: -297.2482340302186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.1404163325 + - -1.4625116485 + - 0.5416208367 + - - -1.5592831737 + - -0.1184235606 + - 0.0843847934 + - - 0.0378588955 + - 0.5468901343 + - 1.4666929976 + - - 1.5592831737 + - 0.1184235606 + - -0.0843847934 + - - -0.0378588955 + - -0.5468901343 + - -1.4666929976 + - - -0.1404163325 + - 1.4625116485 + - -0.5416208367 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -171,7 +220,7 @@ label: Sulfur Hexafluoride molecular_weight: class: ScalarQuantity units: amu - value: 146.05543122397657 + value: 146.06293023397507 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index c943eeb0db..f409e210dd 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} 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: -72.83138792759166 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.22829121 + - 0.0 + - 0.362517445 + - - 0.0 + - -0.0 + - -0.362517445 + - - -1.22829121 + - 0.0 + - 0.362517445 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -107,7 +136,7 @@ label: Sulfur dioxide molecular_weight: class: ScalarQuantity units: amu - value: 64.06380399883582 + value: 64.07130300883435 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index a41e1c53d6..65120d9255 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -4,13 +4,37 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 O u1 p2 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: 0.4200217638406208 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4921206967 + - - 0.0 + - 0.0 + - -0.9842413933 + isotopes: + - 32 + - 16 + symbols: + - S + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.900815294188609 + value: 4.900815294188607 class: ThermoData xyz_dict: coords: @@ -92,7 +116,7 @@ label: Sulfur monoxide molecular_weight: class: ScalarQuantity units: amu - value: 48.06440353398577 + value: 48.071902543984294 multiplicity: 3 reference_data: Thermochemistry and Kinetics of Sulfur-Containing Molecules and Radicals: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index d2865d6568..e896989abb 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,D} 4 O u0 p2 c0 {1,D} 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: -97.22372323936906 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 4.789e-05 + - - 0.0 + - 0.0 + - -1.41540016 + - - -1.2257767 + - -0.0 + - 0.70765219 + - - 1.2257767 + - 0.0 + - 0.70765219 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -123,7 +157,7 @@ label: Sulfur trioxide molecular_weight: class: ScalarQuantity units: amu - value: 80.06320446368588 + value: 80.0707034736844 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index 769aaae769..f8395c8b55 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,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: -176.49860780168044 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0377297287 + - -0.6550701152 + - 0.8369765343 + - - 5.077e-07 + - 3.81309e-05 + - -0.1543052231 + - - -0.6303528579 + - 1.0761769166 + - -0.8197320136 + - - 1.037693419 + - 0.6546584176 + - 0.837337201 + - - 0.6303969119 + - -1.0757710336 + - -0.8202249424 + - - -1.6911767566 + - 0.0058360534 + - 1.0969845146 + - - 1.6911066811 + - -0.0063996312 + - 1.0970448198 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -171,7 +220,7 @@ label: Sulfuric acid molecular_weight: class: ScalarQuantity units: amu - value: 98.07848517349544 + value: 98.08604611645036 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index e9dd110826..9ecbac3202 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 O u0 p2 c0 {3,D} 5 O u0 p2 c0 {3,D} 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: -87.85587096090134 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.13947e-05 + - -1.172412829 + - -1.2412771471 + - - 1.6424e-06 + - -0.4997579297 + - -1.3892e-06 + - - -1.5434437975 + - 0.7869100199 + - 1.886e-06 + - - 1.5434401625 + - 0.7869139606 + - 8.8306e-06 + - - -6.9552e-06 + - -1.1724472703 + - 1.2412571527 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -139,7 +178,7 @@ label: Sulfuryl chloride molecular_weight: class: ScalarQuantity units: amu - value: 134.96980828340864 + value: 134.9755862091452 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index f201684de8..16042f4889 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -6,6 +6,45 @@ 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='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: -25.152733311972387 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0003572134 + - 0.0011731773 + - 0.0002013109 + - - -0.1371733943 + - -1.2149686244 + - 1.271443137 + - - 0.9742387632 + - 1.3524259795 + - 0.5796848571 + - - 0.772566117 + - -0.7162471021 + - -1.4146754629 + - - -1.6095054105 + - 0.5783756845 + - -0.436523582 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -139,7 +178,7 @@ label: Tetrachloromethane molecular_weight: class: ScalarQuantity units: amu - value: 153.82270964390244 + value: 153.81920787072877 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index 7fead5c384..bddf79e639 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -7,6 +7,50 @@ 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='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: -161.8516004411177 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.65912737 + - 0.0 + - -0.0 + - - -0.65912737 + - -0.0 + - 0.0 + - - -1.38198924 + - 1.09575188 + - 0.0 + - - -1.38198924 + - -1.09575188 + - 0.0 + - - 1.38198924 + - 1.09575188 + - -0.0 + - - 1.38198924 + - -1.09575188 + - -0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -155,7 +199,7 @@ label: Tetrafluoroethylene molecular_weight: class: ScalarQuantity units: amu - value: 100.01502091940752 + value: 100.014901710108 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index 1064d4b01d..be97e08110 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -6,6 +6,45 @@ 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='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: -224.81644780395735 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -5.93189e-05 + - -1.1023e-06 + - 6.14168e-05 + - - 0.889455519 + - 0.0948793985 + - 0.9702989866 + - - 0.440167428 + - 0.6439163491 + - -1.0644636043 + - - -0.1883980563 + - -1.2709280065 + - -0.30130862 + - - -1.1411853448 + - 0.5321329938 + - 0.3954322931 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -139,7 +178,7 @@ label: Tetrafluoromethane molecular_weight: class: ScalarQuantity units: amu - value: 88.00431984465071 + value: 88.00426024000095 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index 8f254ce82c..6455b9af76 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 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: -15.429863360366667 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2596436313 + - -0.1272284058 + - 0.2195763143 + - - -0.8752676397 + - -0.2241363478 + - -0.3979052407 + - - -0.0330269829 + - -1.3800922358 + - 0.1340914484 + - - 1.4210809734 + - -1.0564389886 + - -0.1768202044 + - - 1.6506527175 + - 0.3753461677 + - 0.296842408 + - - 0.118037979 + - 1.2816857002 + - -0.0765230895 + - - -2.8357704384 + - -1.0302811874 + - 0.0005243861 + - - -2.1909126593 + - -0.0125542707 + - 1.3031460188 + - - -2.8139192019 + - 0.7253661921 + - -0.1756517964 + - - -0.9725714204 + - -0.3232273876 + - -1.4822965835 + - - -0.1723672531 + - -1.4586467029 + - 1.2176035528 + - - -0.3532089946 + - -2.3271079096 + - -0.3076363616 + - - 2.1132630378 + - -1.7482987797 + - 0.3079596797 + - - 1.5911761125 + - -1.1198938826 + - -1.2551741441 + - - 2.4872614579 + - 0.8542338098 + - -0.2103895532 + - - 1.8356690733 + - 0.4087377767 + - 1.3715758807 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -315,7 +409,7 @@ label: Tetrahydro-2-methylthiophene molecular_weight: class: ScalarQuantity units: amu - value: 102.19790966771728 + value: 102.20542031924896 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index c34501b189..9b7d47aade 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 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: -52.19327079601864 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1716421026 + - -0.7673499325 + - 0.1986255739 + - - 1.2498003569 + - 0.692988485 + - -0.2213007196 + - - -0.0006916776 + - 1.4417256966 + - 0.2330984814 + - - -1.2504809721 + - 0.6917773894 + - -0.2212716502 + - - -1.1708845762 + - -0.7684729401 + - 0.1985890914 + - - 0.0006925398 + - -1.3906670747 + - -0.2836630445 + - - 2.0099492835 + - -1.3402897952 + - -0.199938356 + - - 1.2031059337 + - -0.8424479189 + - 1.297781031 + - - 2.1527955631 + - 1.1460333143 + - 0.1964764414 + - - 1.3353715686 + - 0.7409799692 + - -1.3113905305 + - - -0.0012097427 + - 2.4645833779 + - -0.1501392651 + - - -0.0007393419 + - 1.5146045422 + - 1.3270747541 + - - -2.1538711772 + - 1.1439706835 + - 0.1965949625 + - - -1.3362596104 + - 0.7397638228 + - -1.3113513206 + - - -2.0086357025 + - -1.3422414871 + - -0.199977789 + - - -1.2023584943 + - -0.843632101 + - 1.2977297668 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -211,7 +305,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -46.7074339199645 + value: -46.70743391996447 class: ThermoData xyz_dict: coords: @@ -315,7 +409,7 @@ label: Tetrahydro-2H-pyran molecular_weight: class: ScalarQuantity units: amu - value: 86.13230706343163 + value: 86.13231870496477 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index 73803fe361..a2ea84e624 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 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: -15.347456903283428 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.709391986 + - -2.31765e-05 + - -0.1703692599 + - - 0.9816588014 + - 1.2732076952 + - 0.2544359544 + - - -0.425122765 + - 1.3657790671 + - -0.3222854185 + - - -1.4874714944 + - 5.44138e-05 + - 0.1935169249 + - - -0.4252421855 + - -1.3657754397 + - -0.3222143564 + - - 0.98160372 + - -1.2732525956 + - 0.2543561729 + - - 2.7188240399 + - -7.73867e-05 + - 0.2480197394 + - - 1.8265987477 + - 2.9066e-06 + - -1.2609570472 + - - 0.9223460915 + - 1.3160782385 + - 1.3463152557 + - - 1.5549541284 + - 2.1472447833 + - -0.0698024603 + - - -0.3898240582 + - 1.398990339 + - -1.4154154502 + - - -0.92705089 + - 2.2735650687 + - 0.0154318467 + - - -0.9271603924 + - -2.273487608 + - 0.0157281994 + - - -0.3900738282 + - -1.3992274525 + - -1.4153413601 + - - 0.9223813987 + - -1.3162700261 + - 1.3462283668 + - - 1.5548113306 + - -2.1473027867 + - -0.0700164439 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -315,7 +409,7 @@ label: Tetrahydro-2H-thiopyran molecular_weight: class: ScalarQuantity units: amu - value: 102.19790966771728 + value: 102.20542031924896 multiplicity: 1 reference_data: CATCH: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index 3e502f98e4..137ef7af16 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 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: -15.042725023045694 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4669967165 + - 0.1936765669 + - 0.046337575 + - - -1.0117775475 + - 0.0049835502 + - -0.3558888763 + - - -0.1212249833 + - 1.1631171834 + - 0.0915746398 + - - 1.593638925 + - 0.5646501991 + - 0.0244830051 + - - 1.1150407083 + - -1.1889070845 + - -0.1066569331 + - - -0.3689204953 + - -1.2497170664 + - 0.2298614481 + - - -2.5652743176 + - 0.2526167862 + - 1.1337700078 + - - -2.8802805938 + - 1.1115964967 + - -0.3765428228 + - - -3.0825976109 + - -0.6388782212 + - -0.3002231168 + - - -0.9502311651 + - -0.0642145016 + - -1.4483257708 + - - -0.225245044 + - 2.0359707671 + - -0.5528216185 + - - -0.3660951005 + - 1.4598926396 + - 1.114240263 + - - 1.3023430564 + - -1.5371486131 + - -1.12355209 + - - 1.7242795201 + - -1.7809195097 + - 0.5751168398 + - - -0.5057857452 + - -1.2501185265 + - 1.3162472258 + - - -0.8260615942 + - -2.1621194001 + - -0.1610041202 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -315,7 +409,7 @@ label: Tetrahydro-3-methylthiophene molecular_weight: class: ScalarQuantity units: amu - value: 102.19790966771728 + value: 102.20542031924896 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index 8ead6b9700..c32e9f6686 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 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: -42.88701389811035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0016981988 + - -1.2408732584 + - 0.0043986747 + - - -1.159980382 + - -0.4267420792 + - 0.1282862839 + - - -0.7269406628 + - 0.9918863603 + - -0.2237292936 + - - 0.7316984611 + - 0.9877977403 + - 0.2261861871 + - - 1.1571840888 + - -0.4305429235 + - -0.1337488143 + - - -1.5330764788 + - -0.4814964261 + - 1.158536021 + - - -1.9359356237 + - -0.8144493178 + - -0.5356914847 + - - -1.3329503619 + - 1.7516872841 + - 0.2697090206 + - - -0.7908237781 + - 1.1530152144 + - -1.3026565273 + - - 1.340699371 + - 1.7476735253 + - -0.2634694529 + - - 0.7967832063 + - 1.1421795568 + - 1.306045464 + - - 1.9398009742 + - -0.8229212745 + - 0.519337201 + - - 1.5173192509 + - -0.4830970827 + - -1.1689658173 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -267,7 +346,7 @@ label: Tetrahydrofuran molecular_weight: class: ScalarQuantity units: amu - value: 72.10572574371531 + value: 72.10573505694184 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index f8334047fd..0ceb70a596 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -14,13 +14,92 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 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: -8.247697769792737 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2743159973 + - -0.7119093231 + - 0.2720765991 + - - 1.2743250981 + - 0.7119150108 + - -0.272005331 + - - -0.0589259821 + - 1.3286256707 + - 0.1366736788 + - - -1.2975970223 + - -1.89669e-05 + - 3.42522e-05 + - - -0.0588893637 + - -1.3285896464 + - -0.1367859211 + - - 1.3507127404 + - -0.6882790493 + - 1.362839857 + - - 2.1140672757 + - -1.2989360939 + - -0.1059652167 + - - 2.1140408596 + - 1.2989667178 + - 0.1060618652 + - - 1.3508113659 + - 0.6882163193 + - -1.3627533858 + - - -0.0271605992 + - 1.6888978035 + - 1.1659353801 + - - -0.3494195955 + - 2.1567730241 + - -0.5087202892 + - - -0.3494062989 + - -2.1568855272 + - 0.5084130271 + - - -0.027047889 + - -1.6886999963 + - -1.1661134274 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.878391613682787 + value: 22.87839161368278 class: ThermoData xyz_dict: coords: @@ -267,7 +346,7 @@ label: Tetrahydrothiophene molecular_weight: class: ScalarQuantity units: amu - value: 88.17132834800097 + value: 88.17883667122602 multiplicity: 1 reference_data: CATCH: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index 84e57f5865..17e56dcc57 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,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: 11.965534505822971 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4065753028 + - -0.2135929214 + - 0.3672380628 + - - 1.1518961382 + - 0.4387697427 + - 0.0544525444 + - - 1.3000456486 + - 1.6678835527 + - -0.7064281953 + - - 0.0006983138 + - -0.2955850422 + - 0.0010557735 + - - 0.0027361524 + - -1.9607404805 + - 0.000111552 + - - -1.1526098551 + - 0.435687969 + - -0.0533533595 + - - -2.405535817 + - -0.2188680955 + - -0.3686762197 + - - -1.3054188878 + - 1.6648839181 + - 0.7064442851 + - - 3.1169302085 + - 0.5490512719 + - 0.6918341788 + - - 2.8173860042 + - -0.7407318092 + - -0.5002747915 + - - 2.2622510146 + - -0.9381028282 + - 1.1642529835 + - - 2.0806637257 + - 1.5326166068 + - -1.4611322423 + - - 1.5837781178 + - 2.5089596301 + - -0.0674244705 + - - 0.3751402212 + - 1.9123098261 + - -1.2215074683 + - - -2.8188813735 + - -0.7444150351 + - 0.4986353332 + - - -3.1158943887 + - 0.5423126166 + - -0.6969809368 + - - -2.2582270605 + - -0.9448023388 + - -1.1638191904 + - - -0.3822862866 + - 1.9122840313 + - 1.223231075 + - - -2.0873736896 + - 1.528078948 + - 1.4595546947 + - - -1.5904562758 + - 2.5047543164 + - 0.0663494698 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -255,7 +369,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.692195368815383 + value: 10.69219536881538 class: ThermoData xyz_dict: coords: @@ -379,7 +493,7 @@ label: Tetramethylthiourea molecular_weight: class: ScalarQuantity units: amu - value: 132.22727308483516 + value: 132.23508408792227 multiplicity: 1 reference_data: CATCH: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index 18bd5ecc60..3bb8580819 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 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: 14.292637685938038 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0815202685 + - -0.0578260808 + - 0.0 + - - -0.3328610305 + - 0.1150724628 + - -1.14394236 + - - -1.3293061073 + - -0.1355901932 + - -0.0 + - - -0.3328610305 + - 0.1150724628 + - 1.14394236 + - - -0.3877451573 + - 1.1219989682 + - -1.55772126 + - - -0.3431473614 + - -0.6086770745 + - -1.95656321 + - - -1.6601909161 + - -1.1743083184 + - -0.0 + - - -2.2121793317 + - 0.5055534295 + - -0.0 + - - -0.3877451573 + - 1.1219989682 + - 1.55772126 + - - -0.3431473614 + - -0.6086770745 + - 1.95656321 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -219,7 +283,7 @@ label: Thietane molecular_weight: class: ScalarQuantity units: amu - value: 74.14474702828466 + value: 74.15225302320307 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index 5894def9a3..359e16ac70 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -73,7 +73,7 @@ label: Thiirane molecular_weight: class: ScalarQuantity units: amu - value: 60.118165708568334 + value: 60.12566937518013 multiplicity: 1 reference_data: CATCH: diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index fcce1e109c..e13a099149 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {2,S} 9 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: 4.526502458270396 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2356623562 + - -1.097908795 + - 0.0003887118 + - - 0.2748681885 + - 0.0597908572 + - 0.0078050152 + - - -1.356373945 + - -0.1206940976 + - -0.0003572445 + - - 0.8634042106 + - 1.264608303 + - 4.84355e-05 + - - 1.9987087916 + - -0.9725218447 + - 0.7729611195 + - - 1.741547899 + - -1.1442247691 + - -0.9677499131 + - - 0.704812966 + - -2.0304895624 + - 0.1626310407 + - - 0.2878597741 + - 2.0877238648 + - -0.0150464674 + - - 1.8620409463 + - 1.3670673782 + - 0.0034187207 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -203,7 +262,7 @@ label: Thioacetamide molecular_weight: class: ScalarQuantity units: amu - value: 75.13284741712727 + value: 75.14050125951678 multiplicity: 1 reference_data: CATCH: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index cc8b61fb1a..fc05971b9d 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -10,13 +10,72 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 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: 27.123893826752145 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1803601632 + - 3.42754e-05 + - 0.0 + - - -0.0024024224 + - 1.2282398437 + - 0.0 + - - -1.260185904 + - 0.7103109283 + - 0.0 + - - -1.2601009706 + - -0.7103100195 + - -0.0 + - - -0.0023097603 + - -1.2282407245 + - -0.0 + - - 0.2878026356 + - 2.2673056637 + - 0.0 + - - -2.1558410828 + - 1.3161322558 + - 0.0 + - - -2.1555322779 + - -1.3165285542 + - -0.0 + - - 0.287802458 + - -2.2674579397 + - -0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 72.6745571912268 + value: 72.67455719122671 class: ThermoData xyz_dict: coords: @@ -203,7 +262,7 @@ label: Thiophene molecular_weight: class: ScalarQuantity units: amu - value: 84.13956785808197 + value: 84.14695231539423 multiplicity: 1 reference_data: CATCH: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index e9dccd3ada..d08abcf1a2 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,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: 6.536563648369831 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.04096277 + - -1.1409026918 + - 0.042531916 + - - -0.3128034608 + - -3.7421e-06 + - -0.0003132823 + - - -1.0408501083 + - 1.1409954045 + - -0.0424712361 + - - 1.3451726749 + - -4.10242e-05 + - 3.90717e-05 + - - -2.0080262198 + - -1.1469020064 + - -0.2302441435 + - - -0.5288327935 + - -2.0001859511 + - -0.0373493928 + - - -2.007823867 + - 1.1469643678 + - 0.2306302136 + - - -0.5285690046 + - 2.0001534413 + - 0.03779311 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -187,7 +241,7 @@ label: Thiourea molecular_weight: class: ScalarQuantity units: amu - value: 76.12094780596989 + value: 76.12874949583052 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index 91e05f359c..f9cbd5d517 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 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: 14.267814083153674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8927418161 + - 0.0037601014 + - 0.0001081579 + - - 1.1884914785 + - 1.1999933027 + - 2.78684e-05 + - - -0.1962987259 + - 1.1923321024 + - -0.0001137862 + - - -0.9071401062 + - -0.0059451665 + - -0.0001464749 + - - -0.1897201379 + - -1.196126645 + - -0.0001091153 + - - 1.1983470687 + - -1.1945080552 + - 2.40191e-05 + - - -2.411967059 + - -0.002175788 + - 0.0001188259 + - - 2.9760895376 + - 0.0076721763 + - 0.0001763225 + - - 1.7220798869 + - 2.1431886545 + - 2.43566e-05 + - - -0.7387931425 + - 2.1321402941 + - -0.0002316415 + - - -0.7250639824 + - -2.1396152221 + - -0.0002335127 + - - 1.7370117527 + - -2.134865804 + - 1.27355e-05 + - - -2.8038077562 + - 0.5161528537 + - -0.8776374084 + - - -2.8108114894 + - -1.0166677025 + - -0.0043956539 + - - -2.8034308116 + - 0.5080156396 + - 0.8828278328 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -200,7 +289,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.999724071412924 + value: 26.999724071412903 class: ThermoData xyz_dict: coords: @@ -299,7 +388,7 @@ label: Toluene molecular_weight: class: ScalarQuantity units: amu - value: 92.1384285031357 + value: 92.13825900241292 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index 4933ead66e..1680f5cb89 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -6,6 +6,40 @@ 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='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: 15.380258799994765 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.15057e-05 + - -0.0007803945 + - 0.239127423 + - - 1.4846082658 + - -0.7874343462 + - -0.0281473917 + - - -0.05937467 + - 1.6778395252 + - -0.0281033824 + - - -1.4252447154 + - -0.8901297456 + - -0.0281471399 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -124,7 +158,7 @@ label: Trichloromethyl molecular_weight: class: ScalarQuantity units: amu - value: 118.36970750161605 + value: 118.36706627057335 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index 8c1b787beb..41e02e0d2f 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -6,13 +6,47 @@ 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='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: -112.9890196097859 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3453e-06 + - 7.885e-07 + - -0.3239107664 + - - -0.0032552826 + - -1.2542602288 + - 0.0719800588 + - - -1.0846356573 + - 0.6299484501 + - 0.0719799414 + - - 1.0878893763 + - 0.6243112531 + - 0.0719805107 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -105.62319372977485 + value: -105.62319372977484 class: ThermoData xyz_dict: coords: @@ -124,7 +158,7 @@ label: Trifluoromethyl molecular_weight: class: ScalarQuantity units: amu - value: 69.00591515217724 + value: 69.00585554752747 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index aadc754339..0d79b08313 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 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: -4.739722988091317 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.9709080436 + - 0.9808263802 + - -0.0599282581 + - - -0.0003247854 + - 0.0001483266 + - 0.3698926293 + - - -1.3354232238 + - 0.3502251253 + - -0.0599595668 + - - 0.3642443721 + - -1.3310193152 + - -0.0598637084 + - - 0.7032078499 + - 1.9654665725 + - 0.3277840952 + - - 1.9575691255 + - 0.7221654901 + - 0.3289339717 + - - 1.0457041677 + - 1.054873257 + - -1.160297152 + - - -2.0527857451 + - -0.3750573384 + - 0.3284150416 + - - -1.4369650412 + - 0.3766995408 + - -1.1603616325 + - - -1.6043364573 + - 1.3342562828 + - 0.3283765619 + - - 0.3920319039 + - -1.4325339538 + - -1.1602459621 + - - -0.3518281684 + - -2.0575946639 + - 0.3285864855 + - - 1.3513007109 + - -1.5895066151 + - 0.3280693853 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -178,7 +257,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.26001456606608 + value: -7.260014566066077 class: ThermoData xyz_dict: coords: @@ -267,7 +346,7 @@ label: Trimethylamine molecular_weight: class: ScalarQuantity units: amu - value: 59.11030591266737 + value: 59.11052500632139 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index 888f2b2fcd..839368efb0 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -17,13 +17,107 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 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: -5.5972659785631755 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9518214365 + - -0.8162477668 + - -0.3798029634 + - - -0.7356168479 + - 0.0232081564 + - -0.6671615391 + - - 0.5869419848 + - -0.2069231026 + - -0.0326309051 + - - -0.2518624571 + - 1.323823462 + - 0.5026203971 + - - 0.7455249041 + - -1.2961820426 + - 1.0024021737 + - - 1.8117624665 + - -0.0085427616 + - -0.8967601472 + - - -2.8556702834 + - -0.2834919959 + - -0.6779292461 + - - -2.0415803494 + - -1.0557701198 + - 0.6784224156 + - - -1.9106305779 + - -1.7504123974 + - -0.9472881964 + - - -0.6770380174 + - 0.3611558192 + - -1.6987005293 + - - 1.625821161 + - -1.105389921 + - 1.6183090251 + - - 0.884379119 + - -2.2631896238 + - 0.5089245551 + - - -0.1154131401 + - -1.3640660311 + - 1.6638106292 + - - 1.6535066362 + - 0.7831050974 + - -1.6287945555 + - - 2.6759703747 + - 0.2599434761 + - -0.2863946088 + - - 2.0497079647 + - -0.9349345926 + - -1.4285655559 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.534210480570422 + value: 29.5342104805704 class: ThermoData xyz_dict: coords: @@ -315,7 +409,7 @@ label: Trimethylthiirane molecular_weight: class: ScalarQuantity units: amu - value: 102.19790966771728 + value: 102.20542031924896 multiplicity: 1 reference_data: CATCH: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index 2d3807e4d3..369a18f916 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,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: -20.490774496555556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.124707638 + - -0.2366643533 + - 0.1172936407 + - - 1.7154e-06 + - 0.5896488117 + - -1.66105e-05 + - - -1.1246980398 + - -0.236679374 + - -0.1172805145 + - - 1.3145799233 + - -0.4652839211 + - -0.8027280843 + - - -1.3146704325 + - -0.4651567547 + - 0.8027559589 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -139,7 +178,7 @@ label: Trioxidane molecular_weight: class: ScalarQuantity units: amu - value: 50.01408163950967 + value: 50.01414357246606 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index 94ddd6b7be..a3d64d4dd0 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 O u1 p2 c0 {1,S} 4 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: 8.317031155518436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1372762228 + - -0.1091185664 + - -2.6638e-06 + - - -0.1577288327 + - 0.5352626384 + - 2.327e-06 + - - -1.0881935788 + - -0.2957630803 + - -1.5857e-06 + - - 0.8691695096 + - -1.0430479344 + - 1.53797e-05 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -124,7 +158,7 @@ label: Trioxidanyl molecular_weight: class: ScalarQuantity units: amu - value: 49.00614151702992 + value: 49.00617248350812 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index 8c03f3bdb0..4745461869 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 O u0 p2 c0 {4,D} 6 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: -37.05935516767557 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1765072462 + - -0.1682433154 + - -0.0 + - - -0.0991367045 + - 0.3499294662 + - 0.0 + - - -1.2172406056 + - -0.2277925725 + - 0.0 + - - 2.0346695217 + - 0.4969737086 + - 0.0 + - - 1.3473431683 + - -1.2421507424 + - -0.0 + - - -0.108311096 + - 1.4774007092 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -155,7 +199,7 @@ label: Vinoxide molecular_weight: class: ScalarQuantity units: amu - value: 43.04462298180294 + value: 43.044596671938 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index a2df0aef91..2a0fa1bc10 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,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: 4.134668993947654 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1640121576 + - -0.1698752379 + - -0.0 + - - -0.135845638 + - 0.406006227 + - -0.0 + - - -1.1609278565 + - -0.2658249186 + - 0.0 + - - 2.0522864126 + - 0.4488926855 + - -0.0 + - - 1.2627625905 + - -1.2480815578 + - 0.0 + - - -0.1966252679 + - 1.5090022867 + - -0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -156,7 +200,7 @@ label: Vinoxy molecular_weight: class: ScalarQuantity units: amu - value: 43.04462298180294 + value: 43.044596671938 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index dfd5548d0e..3b4485379a 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -6,13 +6,52 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 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: 56.40068465586591 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5737523758 + - -0.0255296423 + - -0.0 + - - -0.7587138911 + - 0.1938506943 + - -0.0 + - - 1.2933721046 + - 0.8069570812 + - -0.0 + - - 1.0790342384 + - -1.0109919332 + - 0.0 + - - -1.2626372508 + - -0.80589146 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 86.34938808420988 + value: 86.34938808420985 class: ThermoData xyz_dict: coords: @@ -139,7 +178,7 @@ label: Vinyl anion molecular_weight: class: ScalarQuantity units: amu - value: 27.04522251695288 + value: 27.045196207087944 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Vinyl bromide.yml b/input/reference_sets/main/Vinyl bromide.yml index 0472d7198b..c12abc01ac 100644 --- a/input/reference_sets/main/Vinyl bromide.yml +++ b/input/reference_sets/main/Vinyl bromide.yml @@ -155,7 +155,7 @@ label: Vinyl bromide molecular_weight: class: ScalarQuantity units: amu - value: 106.94922668640768 + value: 106.94920037654275 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index 4649450a14..b054c2ba4f 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -67,7 +67,7 @@ label: Vinyl chloride molecular_weight: class: ScalarQuantity units: amu - value: 62.49822465923929 + value: 62.497337807243376 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index b23fc93701..bc92167b85 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -12,13 +12,82 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 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: -1.6118937725794007 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1363559324 + - 0.2196876905 + - 0.2097192225 + - - -0.926307242 + - 0.2085442015 + - -0.3171173255 + - - -0.0406736888 + - -0.7970798292 + - -0.0570836862 + - - 1.2805501062 + - -0.4877129655 + - 0.0025767365 + - - 1.8143237896 + - 0.7158438034 + - 0.1494991023 + - - -2.8396878604 + - 0.9883592301 + - -0.0758416615 + - - -2.4474661266 + - -0.5374736807 + - 0.9172885374 + - - -0.5714119178 + - 0.9527239051 + - -1.0250872338 + - - 1.8777072206 + - -1.3883877068 + - -0.069102465 + - - 2.8902402514 + - 0.8095108025 + - 0.176270384 + - - 1.2227436154 + - 1.6137297034 + - 0.2650755142 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.899836968837988 + value: 27.899836968837967 class: ThermoData xyz_dict: coords: @@ -235,7 +304,7 @@ label: Vinyl ether molecular_weight: class: ScalarQuantity units: amu - value: 70.08984549875582 + value: 70.08979287902595 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index 7fe6699af0..485fe56b5c 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,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: -33.71739602389497 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1735027083 + - -0.197646277 + - -0.0 + - - 0.018854561 + - 0.4315767795 + - 0.0 + - - -1.1499804771 + - -0.223006973 + - 0.0 + - - 1.2265964564 + - -1.2781247781 + - -0.0 + - - 2.0894907787 + - 0.3751420253 + - -0.0 + - - -0.1204065568 + - 1.506462494 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -155,7 +199,7 @@ label: Vinyl fluoride molecular_weight: class: ScalarQuantity units: amu - value: 46.043627209426354 + value: 46.04360089956142 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index 9bcbaad88c..e58330cbd6 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 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: 71.57432904571526 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5853724512 + - -0.0300252266 + - -0.0 + - - -0.7036533325 + - 0.143285302 + - 0.0 + - - 1.2782757031 + - 0.8072814639 + - -0.0 + - - 1.0308743264 + - -1.026363791 + - 0.0 + - - -1.5994647412 + - -0.4604781254 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -140,7 +179,7 @@ label: Vinyl molecular_weight: class: ScalarQuantity units: amu - value: 27.04522251695288 + value: 27.045196207087944 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 290ac8a027..10e0f39053 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -6,13 +6,47 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 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: 98.44354075455908 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8146607979 + - -2.0992e-06 + - -0.0 + - - -0.4749696621 + - -3.772e-07 + - 0.0 + - - -1.0190604838 + - 0.9412349592 + - -0.0 + - - -1.0190863305 + - -0.9412201008 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 117.97965966678844 + value: 117.97965966678835 class: ThermoData xyz_dict: coords: @@ -124,7 +158,7 @@ label: Vinylidene molecular_weight: class: ScalarQuantity units: amu - value: 26.037282394473127 + value: 26.037225118129996 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index 1e032c8122..76efae5f0a 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 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: -57.25992162814857 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.116066076 + - - -0.76220526 + - -0.0 + - -0.464264304 + - - 0.76220526 + - 0.0 + - -0.464264304 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -107,7 +136,7 @@ label: Water molecular_weight: class: ScalarQuantity units: amu - value: 18.015280709809552 + value: 18.01534264276595 multiplicity: 1 reference_data: ATcT: @@ -126,7 +155,7 @@ reference_data: uncertainty: 0.1 uncertainty_type: +|- units: kJ/mol - value: 917.8000000000002 + 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 e3330e8e22..070b6e5ffd 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -7,13 +7,57 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 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: -1.1294306812213946 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.66063218 + - -0.0 + - 0.9535954767 + - - -1.64349133 + - -0.0 + - -0.4475060733 + - - 0.66063218 + - -0.0 + - 0.9535954767 + - - 1.64349133 + - 0.0 + - -0.4475060733 + - - -1.20708587 + - -0.0 + - 1.8860303867 + - - 1.20708587 + - -0.0 + - 1.8860303867 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.206446713090637 + value: 15.206446713090635 class: ThermoData xyz_dict: coords: @@ -155,7 +199,7 @@ label: cis-1,2-Dichloroethene molecular_weight: class: ScalarQuantity units: amu - value: 96.94328667904595 + value: 96.94150831844087 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index 146875327d..ae8ea92059 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 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: 0.4817722159263939 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6618809757 + - -1.2975769338 + - -0.0577047574 + - - -0.660106336 + - -1.2983908013 + - 0.0577660952 + - - -1.4892932579 + - -0.0460910356 + - 0.1105634764 + - - -0.6932636054 + - 1.1835406808 + - -0.3194342093 + - - 0.6917094499 + - 1.1843406785 + - 0.3195145613 + - - 1.4893525542 + - -0.0441875456 + - -0.1106805881 + - - 1.190911318 + - -2.2443532198 + - -0.1131046133 + - - -1.1880132052 + - -2.2457997705 + - 0.1131997355 + - - -2.3729820366 + - -0.1658195819 + - -0.5228956606 + - - -1.872472796 + - 0.089391152 + - 1.1294616136 + - - -1.2381585506 + - 2.0948951208 + - -0.0622534904 + - - -0.5839560888 + - 1.1779798464 + - -1.4094126371 + - - 0.5822547596 + - 1.1783952493 + - 1.4094797957 + - - 1.2354130065 + - 2.0964487793 + - 0.0625339531 + - - 1.8719870935 + - 0.0918021575 + - -1.1297091683 + - - 2.3733378168 + - -0.1627499909 + - 0.522553003 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -315,7 +409,7 @@ label: cyclohexene molecular_weight: class: ScalarQuantity units: amu - value: 82.14360767333838 + value: 82.14355971022177 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/gammaButyrolactone.yml b/input/reference_sets/main/gammaButyrolactone.yml index 758d644599..f97853f5c4 100644 --- a/input/reference_sets/main/gammaButyrolactone.yml +++ b/input/reference_sets/main/gammaButyrolactone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 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: -87.56519849631377 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0717131136 + - -0.0290257954 + - 0.0687179155 + - - -0.8821655342 + - -0.0028128218 + - -0.0016330936 + - - -0.1280056234 + - -1.1242081456 + - 0.0463155472 + - - 1.2581100966 + - -0.8185435979 + - -0.1272602086 + - - 1.3986383101 + - 0.6642209089 + - 0.214225095 + - - 0.0257895769 + - 1.2018199555 + - -0.1644844586 + - - 1.8292815365 + - -1.4768036442 + - 0.5250049018 + - - 1.5300020773 + - -1.0278482335 + - -1.1657694563 + - - 2.2221429701 + - 1.1346788175 + - -0.3204969153 + - - 1.5735903142 + - 0.7885599608 + - 1.2841763569 + - - -0.0242621159 + - 1.5113721201 + - -1.2117655554 + - - -0.3352395827 + - 2.0278058396 + - 0.4434989618 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -251,7 +325,7 @@ label: "gamma\u2013Butyrolactone" molecular_weight: class: ScalarQuantity units: amu - value: 86.08924596360588 + value: 86.089193343876 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 2d02098ece..48a3ebc9de 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 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: -31.046322132835048 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5543629763 + - 1.3416451075 + - -0.0954920532 + - - -0.0003817329 + - 3.56457e-05 + - 0.3739319612 + - - 0.8850729778 + - -1.1505097796 + - -0.0954522591 + - - -1.4393893097 + - -0.1909237871 + - -0.0954818558 + - - -0.0564480248 + - 2.173453209 + - 0.2626637522 + - - 1.5752415345 + - 1.4967452833 + - 0.2608220687 + - - 0.5732332234 + - 1.3900788989 + - -1.1885925844 + - - -0.0003590574 + - -0.0001192608 + - 1.4703681268 + - - 0.5083870912 + - -2.1137021807 + - 0.256160542 + - - 1.9094392362 + - -1.0391097982 + - 0.2672737472 + - - 0.9219785096 + - -1.1881622246 + - -1.1885392637 + - - -2.0857303024 + - 0.6137815619 + - 0.2622424982 + - - -1.8524203685 + - -1.1371949454 + - 0.2611163315 + - - -1.4913113109 + - -0.1972536627 + - -1.1885499768 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -283,7 +367,7 @@ label: iso-Butane molecular_weight: class: ScalarQuantity units: amu - value: 58.12220552382476 + value: 58.12227677000767 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index 8896c08aa4..b31b6ad18c 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 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: 18.651103143922445 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2631876486 + - 0.6775816164 + - 0.1012776734 + - - 5.1716e-06 + - -0.0588018003 + - -0.3463669214 + - - 1.2632476129 + - 0.6774947113 + - 0.1012111523 + - - -5.12149e-05 + - -1.4769675539 + - 0.1026679083 + - - -1.2810306043 + - 1.6969008724 + - -0.2903549917 + - - -2.1631942291 + - 0.1679566704 + - -0.2490614453 + - - -1.3114771941 + - 0.7334629227 + - 1.1917474809 + - - -4.75851e-05 + - -0.0567948406 + - -1.4501176586 + - - 1.2811473688 + - 1.6967588706 + - -0.2905455278 + - - 1.3114516264 + - 0.7334969017 + - 1.1916728111 + - - 2.1632083933 + - 0.1677380812 + - -0.2490399594 + - - -0.9279283069 + - -2.0277356875 + - 0.19603172 + - - 0.9277870052 + - -2.0276256314 + - 0.1969286956 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -268,7 +347,7 @@ label: iso-Butyl molecular_weight: class: ScalarQuantity units: amu - value: 57.11426540134501 + value: 57.11430568104973 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index dd4990d243..4e04efa5b8 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {4,S} 17 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: -35.3062587393756 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.081280588 + - 0.0368016535 + - 0.103967154 + - - 0.751505142 + - 0.6779014849 + - -0.2730028335 + - - -0.4814064099 + - 0.0024910113 + - 0.3336701565 + - - -1.7404911201 + - 0.7987142641 + - 0.0033817411 + - - -0.6301911531 + - -1.4468905643 + - -0.1213449716 + - - 2.1935099358 + - -0.026648421 + - 1.189734029 + - - 2.9202271274 + - 0.6189309143 + - -0.2815486646 + - - 2.1751998718 + - -0.9735138308 + - -0.2983719726 + - - 0.7595866159 + - 1.7272542015 + - 0.0396059338 + - - 0.6449381122 + - 0.6888857985 + - -1.3645446125 + - - -0.3564244969 + - 0.0032241681 + - 1.4242556865 + - - -1.664396145 + - 1.8297390257 + - 0.3563117147 + - - -2.625957744 + - 0.3521597222 + - 0.4610612516 + - - -1.9063074318 + - 0.8289957607 + - -1.0778510428 + - - -0.7154377879 + - -1.5025458389 + - -1.2112386924 + - - -1.5289366324 + - -1.8988209274 + - 0.3039444193 + - - 0.2198162935 + - -2.0617676695 + - 0.1786144704 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -331,7 +430,7 @@ label: iso-Pentane molecular_weight: class: ScalarQuantity units: amu - value: 72.14878684354106 + value: 72.14886041803061 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index d5fefb4dec..340858290b 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -12,6 +12,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,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: 22.09623267227992 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.289501187 + - -0.1982973865 + - 0.0021531432 + - - 4.1876e-06 + - 0.5367995542 + - -0.0339266376 + - - -1.2894966134 + - -0.1982910155 + - 0.0021547172 + - - 1.3268027504 + - -0.9816356981 + - -0.7639225842 + - - 2.1428970472 + - 0.463012436 + - -0.1500967846 + - - 1.4378991265 + - -0.709108735 + - 0.9650267202 + - - 4.2462e-06 + - 1.6141839816 + - 0.0757068482 + - - -1.4377935371 + - -0.7093421174 + - 0.9649148879 + - - -2.1429035881 + - 0.4630727207 + - -0.1498106333 + - - -1.3269586125 + - -0.9814495009 + - -0.7641057908 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -220,7 +284,7 @@ label: iso-Propyl molecular_weight: class: ScalarQuantity units: amu - value: 43.08768408162869 + value: 43.08772203302678 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/meta-Xylene.yml b/input/reference_sets/main/meta-Xylene.yml index 07d1cc4585..55e9a91346 100644 --- a/input/reference_sets/main/meta-Xylene.yml +++ b/input/reference_sets/main/meta-Xylene.yml @@ -243,7 +243,7 @@ label: meta-Xylene molecular_weight: class: ScalarQuantity units: amu - value: 106.16500982285201 + value: 106.16484265043587 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index dc9dbd5e06..102132c70d 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 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: -29.419146801079368 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9489036988 + - -0.1198811953 + - -4.83585e-05 + - - 0.5638134626 + - 0.5130688232 + - 6.18752e-05 + - - -0.5637789968 + - -0.5130018584 + - 6.19855e-05 + - - -1.9489186405 + - 0.1198409282 + - -4.68782e-05 + - - 2.093224505 + - -0.7500594337 + - -0.8813018357 + - - 2.7360492405 + - 0.6363906126 + - -0.0003143179 + - - 2.0935196373 + - -0.7497869716 + - 0.8813517975 + - - 0.4574136284 + - 1.1636812844 + - 0.8749551033 + - - 0.4573165207 + - 1.1637434049 + - -0.8747721881 + - - -0.4573016662 + - -1.1636766532 + - -0.8747765215 + - - -0.4573708416 + - -1.1636252837 + - 0.8749444681 + - - -2.0935329314 + - 0.7499417246 + - 0.881209882 + - - -2.7359799291 + - -0.63652693 + - -1.4687e-05 + - - -2.0934553084 + - 0.7497580595 + - -0.8814534448 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -283,7 +367,7 @@ label: n-Butane molecular_weight: class: ScalarQuantity units: amu - value: 58.12220552382476 + value: 58.12227677000767 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index cc546c82e8..035a39f5c0 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 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: 20.027678273796642 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8783779027 + - -0.1335477769 + - 0.0136041612 + - - 0.5055238654 + - 0.5217907663 + - -0.0436033306 + - - -0.6382966492 + - -0.4867704431 + - 0.0192214468 + - - -1.9877348334 + - 0.128710524 + - -0.0060968714 + - - 2.0061544297 + - -0.6998059868 + - 0.9395748567 + - - 2.0188168035 + - -0.8279742489 + - -0.818603857 + - - 2.6776934942 + - 0.6078675421 + - -0.0361961829 + - - 0.3998794829 + - 1.2305638438 + - 0.7842376555 + - - 0.4138610882 + - 1.1092812826 + - -0.9621870563 + - - -0.5407134558 + - -1.2053488043 + - -0.8051220192 + - - -0.524469596 + - -1.0955257611 + - 0.9313926607 + - - -2.8708125691 + - -0.4744113303 + - -0.1711471289 + - - -2.1276313907 + - 1.174255041 + - 0.2392986353 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -268,7 +347,7 @@ label: n-Butyl molecular_weight: class: ScalarQuantity units: amu - value: 57.11426540134501 + value: 57.11430568104973 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index 3529f557bd..def16185b1 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -24,6 +24,135 @@ adjacency_list: | 22 H u0 p0 c0 {7,S} 23 H u0 p0 c0 {7,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: -43.58875095221415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.8134646254 + - -0.3565392886 + - -9.3888e-06 + - - 2.5497460687 + - 0.4937290657 + - -0.0001360984 + - - 1.2732558363 + - -0.3393770693 + - 9.18278e-05 + - - 1.53899e-05 + - 0.497567074 + - 7.0795e-05 + - - -1.2732188638 + - -0.3393962799 + - 5.94386e-05 + - - -2.5497234015 + - 0.4937040593 + - 8.14798e-05 + - - -3.8134818445 + - -0.356520996 + - -0.0001234612 + - - 3.8525201415 + - -1.0008265082 + - 0.8819814842 + - - 3.8522418231 + - -1.0015010966 + - -0.8815193512 + - - 4.7140320763 + - 0.260323015 + - -0.000397707 + - - 2.5499239752 + - 1.1521114792 + - 0.8751404859 + - - 2.5498473788 + - 1.1517200719 + - -0.8757076747 + - - 1.2729896058 + - -0.9992250825 + - -0.8756464539 + - - 1.2731415111 + - -0.998991565 + - 0.8760029931 + - - -1.19058e-05 + - 1.1568512093 + - -0.8759471492 + - - -3.67213e-05 + - 1.1568899467 + - 0.8760550608 + - - -1.2730878093 + - -0.9991571068 + - 0.8758607614 + - - -1.2731019937 + - -0.9990936145 + - -0.8757914497 + - - -2.5499623861 + - 1.1517873346 + - 0.8755820079 + - - -2.5498475807 + - 1.1519964366 + - -0.8752642704 + - - -3.8524445751 + - -1.0009901523 + - -0.8819903947 + - - -3.8525405996 + - -1.0013015324 + - 0.8815063448 + - - -4.7140098038 + - 0.2604077742 + - -7.22437e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -427,7 +556,7 @@ label: n-Heptane molecular_weight: class: ScalarQuantity units: amu - value: 100.20194948297369 + value: 100.20202771407651 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index c1d5d7d546..e5ed723b5b 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {6,S} 20 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: -38.939841337737086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.200155494 + - -0.2081912188 + - -0.0001001017 + - - 1.8787355898 + - 0.5490732295 + - 2.40086e-05 + - - 0.6644194839 + - -0.3723933418 + - 8.22377e-05 + - - -0.6644001219 + - 0.3725464835 + - 0.0001145 + - - -1.8786578427 + - -0.5490146267 + - 4.11706e-05 + - - -3.2002042551 + - 0.2080366094 + - -0.0001141351 + - - 4.0539408682 + - 0.471964597 + - -0.0004114757 + - - 3.28533608 + - -0.8486311136 + - -0.8816162055 + - - 3.2857018522 + - -0.8483232189 + - 0.8816034585 + - - 1.8320319442 + - 1.2059113764 + - -0.8751926299 + - - 1.8321667033 + - 1.2058821673 + - 0.8752693405 + - - 0.7108853505 + - -1.0306002849 + - -0.8757055697 + - - 0.7109584918 + - -1.0306196388 + - 0.8758482307 + - - -0.7109770705 + - 1.0307850385 + - -0.8756407431 + - - -0.7110033756 + - 1.030705459 + - 0.8759255186 + - - -1.8320665589 + - -1.2058197996 + - 0.8752890489 + - - -1.8319232232 + - -1.205872564 + - -0.8751620609 + - - -3.2856466388 + - 0.8482635866 + - -0.8817607072 + - - -3.2858445616 + - 0.8483165486 + - 0.8814686527 + - - -4.0538499495 + - -0.472304965 + - -0.0002009383 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 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 + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -379,7 +493,7 @@ label: n-Hexane molecular_weight: class: ScalarQuantity units: amu - value: 86.17536816325737 + value: 86.17544406605356 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index 8d4dbac2a8..9ff4f23fff 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -27,13 +27,157 @@ adjacency_list: | 25 H u0 p0 c0 {8,S} 26 H u0 p0 c0 {8,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: -48.56212239507111 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.4644065952 + - -0.2571798308 + - -0.0001455114 + - - 3.1675788635 + - 0.5415687884 + - -6.1174e-06 + - - 1.9254656786 + - -0.3420859609 + - 2.19319e-05 + - - 0.6199155974 + - 0.4431915979 + - 0.0001378578 + - - -0.6198623473 + - -0.4429496116 + - 0.0001108205 + - - -1.9254698586 + - 0.3422412365 + - 0.0001096369 + - - -3.1674763834 + - -0.5415846733 + - 4.69471e-05 + - - -4.4644815553 + - 0.2568837336 + - -0.0002059072 + - - 5.3395434691 + - 0.3952752328 + - -0.0003521819 + - - 4.529009042 + - -0.8998630522 + - -0.8817845813 + - - 4.5292982995 + - -0.8997263039 + - 0.8815718479 + - - 3.1413029712 + - 1.1993845401 + - -0.8753226417 + - - 3.1414247634 + - 1.199294765 + - 0.8753808688 + - - 1.9517489611 + - -1.00137289 + - 0.8757861548 + - - 1.9516379186 + - -1.0012487203 + - -0.8758426159 + - - 0.5937059749 + - 1.1021706166 + - -0.8756994134 + - - 0.5937684675 + - 1.1020510577 + - 0.8760627773 + - - -0.5937422174 + - -1.1018538412 + - -0.8757889088 + - - -0.5937461448 + - -1.1019204802 + - 0.8759571016 + - - -1.9518129711 + - 1.0014646353 + - -0.8757005756 + - - -1.9518617185 + - 1.0014335657 + - 0.8759401046 + - - -3.1413029012 + - -1.1992819545 + - 0.8754560808 + - - -3.1410993133 + - -1.1994444294 + - -0.8752364583 + - - -4.5293319497 + - 0.8993486363 + - -0.881987086 + - - -4.5295537921 + - 0.8995870047 + - 0.8813794328 + - - -5.3394483994 + - -0.3958100614 + - -0.0002378554 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 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 + - 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: -6.790616632652656 + value: -6.79061663265265 class: ThermoData xyz_dict: coords: @@ -321,7 +465,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.83499206663603 + value: -44.83499206663601 class: ThermoData xyz_dict: coords: @@ -475,7 +619,7 @@ label: n-Octane molecular_weight: class: ScalarQuantity units: amu - value: 114.22853080269002 + value: 114.22861136209946 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index ae30be67ec..b01c7a49fa 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {5,S} 17 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: -33.87042488854104 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5402422919 + - -0.325287458 + - -4.01095e-05 + - - 1.2754218556 + - 0.5233789061 + - 3.8204e-06 + - - 1.90848e-05 + - -0.3111844635 + - 9.42687e-05 + - - -1.2754003245 + - 0.5233585376 + - 8.9461e-06 + - - -2.5402503982 + - -0.3252777679 + - -4.08237e-05 + - - 3.4399904292 + - 0.2927628846 + - -0.0002733871 + - - 2.579894201 + - -0.9699921311 + - -0.8816909905 + - - 2.5801513129 + - -0.9697306555 + - 0.8817908186 + - - 1.2747720787 + - 1.1815300404 + - -0.875474564 + - - 1.2748798131 + - 1.1816151072 + - 0.8754173756 + - - -6.933e-07 + - -0.9710959861 + - 0.8759722321 + - - -3.2032e-06 + - -0.971240071 + - -0.8756771384 + - - -1.274879667 + - 1.1815851841 + - 0.8754282139 + - - -1.2748021414 + - 1.1815178064 + - -0.8754637569 + - - -2.5800761692 + - -0.9698470211 + - -0.8817883666 + - - -2.5801544085 + - -0.969858714 + - 0.8816890739 + - - -3.4399666094 + - 0.2928270302 + - -8.61225e-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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -331,7 +430,7 @@ label: n-Pentane molecular_weight: class: ScalarQuantity units: amu - value: 72.14878684354106 + value: 72.14886041803061 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index 885538569e..cadaafa19b 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -22,6 +22,125 @@ adjacency_list: | 20 H u0 p0 c0 {9,S} 21 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: 4.120331036057696 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.7142048849 + - 0.0009710843 + - -0.2408503333 + - - -2.225658363 + - -0.0041037523 + - -0.5592875971 + - - -1.351161474 + - 0.0029114218 + - 0.6967331899 + - - 0.1201430484 + - 0.0020349536 + - 0.3765769294 + - - 0.8111643672 + - -1.193338485 + - 0.2041800517 + - - 2.1556661497 + - -1.1986887326 + - -0.1342435196 + - - 2.834582461 + - -0.0018561117 + - -0.3062098291 + - - 2.1583841846 + - 1.1969322438 + - -0.1367501041 + - - 0.8137262806 + - 1.1956428858 + - 0.2015750321 + - - -4.3151649699 + - -0.0037252756 + - -1.1518403667 + - - -3.9951353841 + - -0.8760867866 + - 0.3476202067 + - - -3.9915356476 + - 0.8868316487 + - 0.33603039 + - - -1.9714091661 + - 0.8649074072 + - -1.1739128085 + - - -1.9747901396 + - -0.8828222359 + - -1.1615339101 + - - -1.5955215027 + - 0.8822940317 + - 1.3004505724 + - - -1.5944725401 + - -0.8709254984 + - 1.3090069273 + - - 0.2875871383 + - -2.134467794 + - 0.3389476938 + - - 2.6756084543 + - -2.1413989624 + - -0.2586128517 + - - 3.8859623653 + - -0.0036470772 + - -0.5677237763 + - - 2.6808227097 + - 2.1379161391 + - -0.2630914238 + - - 0.2921980648 + - 2.1380913571 + - 0.3343164271 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -266,7 +385,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.585002750499182 + value: 18.585002750499175 class: ThermoData xyz_dict: coords: @@ -395,7 +514,7 @@ label: n-Propyl benzene molecular_weight: class: ScalarQuantity units: amu - value: 120.19159114256834 + value: 120.19142629845882 multiplicity: 1 reference_data: CCCBDB: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index bdc85be8f5..3f0325d924 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {5,S} 17 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: -38.89513164231681 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0442504813 + - -0.6446794454 + - 0.9138553647 + - - 0.00036395 + - -0.0002437976 + - 0.0001811297 + - - -0.6064527269 + - 0.2268733546 + - -1.3860824718 + - - 0.4368973701 + - 1.341968143 + - 0.5911423755 + - - 1.2141043592 + - -0.9242989201 + - -0.1191284182 + - - -1.3709291156 + - -1.6099375762 + - 0.5184690579 + - - -0.641020115 + - -0.812140655 + - 1.9158953978 + - - -1.9275813586 + - -0.0082950451 + - 1.0118065674 + - - 0.1173429714 + - 0.6897896717 + - -2.0618449381 + - - -0.9273718599 + - -0.7166406979 + - -1.8351086217 + - - -1.478998722 + - 0.8828678561 + - -1.32985119 + - - 1.186252365 + - 1.8255548025 + - -0.040875501 + - - -0.4119712085 + - 2.0241219228 + - 0.685340452 + - - 0.8721153945 + - 1.2114921737 + - 1.5852837062 + - - 0.9317360379 + - -1.8923085347 + - -0.5410309455 + - - 1.9786587186 + - -0.4871949477 + - -0.7666488527 + - - 1.667792066 + - -1.1050249782 + - 0.8587569889 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -331,7 +430,7 @@ label: neo-Pentane molecular_weight: class: ScalarQuantity units: amu - value: 72.14878684354106 + value: 72.14886041803061 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index 0bd2a3cc6e..ab06dfa2e9 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 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: 111.76038438431222 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7007152598 + - -1.0482216638 + - -0.0 + - - -1.4544426522 + - 0.1320980801 + - 0.0 + - - -0.6178003635 + - 1.2270479774 + - 0.0 + - - 0.6180140931 + - 1.2269561623 + - 0.0 + - - 1.4544761997 + - 0.1318803971 + - -0.0 + - - 0.7005590354 + - -1.0483377915 + - -0.0 + - - -1.2224733451 + - -1.9989196227 + - -0.0 + - - -2.5359083101 + - 0.1348954786 + - 0.0 + - - 2.5358778691 + - 0.1346809337 + - -0.0 + - - 1.2219574706 + - -1.9991957597 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -219,7 +283,7 @@ label: o-Benzyne molecular_weight: class: ScalarQuantity units: amu - value: 76.09596693845988 + value: 76.0957331764741 multiplicity: 1 reference_data: ATcT: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index 04e0a13e01..6248ef3df6 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 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: 17.66572414614006 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9278868984 + - -0.1660412612 + - -0.0639137211 + - - 0.5662347251 + - 0.50501272 + - 0.071882373 + - - -0.5769296485 + - -0.445048075 + - 0.0389482316 + - - -1.9759302461 + - 0.0426495287 + - -0.0525862357 + - - 2.0033649379 + - -0.7055194926 + - -1.0102192053 + - - 2.0904497389 + - -0.8856264444 + - 0.7418653112 + - - 2.7382404663 + - 0.5638321625 + - -0.0262499668 + - - 0.4381861545 + - 1.2548026 + - -0.7202636581 + - - 0.5405052357 + - 1.0844198833 + - 1.0093858004 + - - -0.390983038 + - -1.4907306369 + - 0.2596527732 + - - -2.6830253629 + - -0.7700638678 + - -0.2215770452 + - - -2.2895048412 + - 0.5605651271 + - 0.8659613579 + - - -2.0948036646 + - 0.7688831945 + - -0.8645392538 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -268,7 +347,7 @@ label: sec-Butyl molecular_weight: class: ScalarQuantity units: amu - value: 57.11426540134501 + value: 57.11430568104973 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index 0f822cbc55..d466337702 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -15,13 +15,92 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,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: 13.96892675024167 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4899110673 + - 1.3962838834 + - -0.0150427111 + - - 0.0007733054 + - -0.0004308548 + - 0.1493315511 + - - 1.4555759381 + - -0.2742022094 + - -0.0149737561 + - - -0.9652404534 + - -1.1220675607 + - -0.0150231898 + - - -1.471610533 + - 1.5352403132 + - 0.4447808504 + - - 0.1985363421 + - 2.1222355515 + - 0.4244503858 + - - -0.5990842201 + - 1.666991999 + - -1.0774874331 + - - 1.743116794 + - -0.3249924915 + - -1.0774764099 + - - 2.0669213985 + - 0.5108332683 + - 0.4368777674 + - - 1.7399031125 + - -1.23015094 + - 0.4316200683 + - - -1.9294999509 + - -0.8952904371 + - 0.4469780414 + - - -1.1678048387 + - -1.3326247781 + - -1.0774241114 + - - -0.5876644416 + - -2.0497420363 + - 0.4219294763 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.57658082052288 + value: 30.57658082052286 class: ThermoData xyz_dict: coords: @@ -268,7 +347,7 @@ label: t-Butyl molecular_weight: class: ScalarQuantity units: amu - value: 57.11426540134501 + value: 57.11430568104973 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index c64a85f45a..d01fa2b578 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {3,S} 12 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: -1.4471960916670779 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9526951559 + - -0.0786726467 + - 3.0256e-05 + - - 0.5331469028 + - 0.3937045128 + - -4.91376e-05 + - - -0.5330841705 + - -0.3935383261 + - -4.59587e-05 + - - -1.9527280226 + - 0.0785798118 + - 3.04395e-05 + - - 2.0092180585 + - -1.1684224968 + - -0.0006225567 + - - 2.4890494469 + - 0.2896501589 + - 0.8786640324 + - - 2.4895222765 + - 0.2907297434 + - -0.8778533988 + - - 0.3834415286 + - 1.4724800678 + - -8.38746e-05 + - - -0.3833161787 + - -1.4723037321 + - -8.27425e-05 + - - -2.4894386976 + - -0.2907886646 + - -0.8779515595 + - - -2.4890909104 + - -0.2900962622 + - 0.8785201902 + - - -2.0095647177 + - 1.1683110748 + - -0.0003836853 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -251,7 +325,7 @@ label: trans-2-Butene molecular_weight: class: ScalarQuantity units: amu - value: 56.106325278865256 + value: 56.106334592091784 multiplicity: 1 reference_data: ATcT: From 176e20db8123f0d563e6fd1b11224316824f63ff Mon Sep 17 00:00:00 2001 From: Kevin Spiekermann Date: Sat, 3 Jul 2021 09:23:12 -0400 Subject: [PATCH 4/6] CCSD(T)-F12 TZ: Update AEC --- input/quantum_corrections/data.py | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index fa9f730d36..dd00392a32 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -180,8 +180,13 @@ }, "LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')": { - 'H': -0.499946213243, 'N': -54.53000909621, 'O': -75.004127673424, - 'C': -37.789862146471, 'S': -397.675447487865 + 'H': -0.5003554055415579, + 'C': -37.787690380768844, + 'N': -54.52874573314225, + 'O': -75.00314974528959, + 'F': -99.6658140570029, + 'S': -397.67549377693314, + 'Cl': -459.70521576925796 }, "LevelOfTheory(method='ccsd(t)f12',basis='ccpvqzf12',software='molpro')": { From 76376fc857a6539ba9e0f2a43502ac595d7db414 Mon Sep 17 00:00:00 2001 From: Kevin Spiekermann Date: Thu, 8 Jul 2021 12:11:52 -0400 Subject: [PATCH 5/6] =?UTF-8?q?CCSD(T)-F12=20TZ:=20Add=20BACs=20for=20comp?= =?UTF-8?q?osite=20LoT=20with=20=CF=89B97X-D3/def2-TZVP?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- input/quantum_corrections/data.py | 73 +++++++++++++++++++++++++++++++ 1 file changed, 73 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index dd00392a32..2c82d9a4bd 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -372,6 +372,48 @@ # Petersson-type bond additivity correction parameters pbac = { + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro'))": { + 'C#C': -0.404744030989917, + 'C#N': -0.08505486104685218, + 'C#O': 0.6409755137896376, + 'C-C': 0.08610003768431868, + 'C-Cl': 0.3824681488129294, + 'C-F': 0.5059900907597003, + 'C-H': -0.06628040972299173, + 'C-N': 0.25894229529649393, + 'C-O': 0.1820834134037927, + 'C-S': 0.03729359183349243, + 'C=C': -0.08483024784920973, + 'C=N': -0.47917805301848726, + 'C=O': 0.024183807634378295, + 'C=S': -0.7949628214405438, + 'Cl-Cl': 0.13012800825824125, + 'Cl-F': 0.3707551128040638, + 'Cl-H': 0.13509532902839894, + 'Cl-N': 0.39332735774385436, + 'Cl-O': 0.276768173044111, + 'Cl-S': 0.2088068612353694, + 'F-F': -0.6624729037388452, + 'F-H': 0.02949171902966441, + 'F-O': -0.5756771022989073, + 'F-S': 0.8288296603082396, + 'H-H': -0.32685290722198723, + 'H-N': -0.3445663790446433, + 'H-O': -0.09099930133179272, + 'H-S': 0.5431357697840049, + 'N#N': 0.12223342110802092, + 'N-N': 1.1887655301582138, + 'N-O': 0.1739540911021752, + 'N=N': 0.41106332195793716, + 'N=O': -1.0667222695706366, + 'O-O': -0.6346542818276062, + 'O-S': -0.4613671639775802, + 'O=O': -2.9265821381997146, + 'O=S': 0.2776508312191951, + 'S-S': 0.09872955772978363, + 'S=S': -1.6147498898801558 + }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro'))": { 'C#C': -0.8256193462108072, 'C#N': -0.31471770905274377, @@ -586,6 +628,37 @@ # Melius-type bond additivity correction parameters mbac = { + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro'))": { + 'atom_corr': { + 'C': -0.6049434931301926, + 'Cl': -0.23077543932816577, + 'F': 0.19821323214490177, + 'H': 0.20747417736624696, + 'N': 0.4202798259871041, + 'O': 0.760116395211634, + 'S': -0.16147845010276898 + }, + 'bond_corr_length': { + 'C': 58.062493089340165, + 'Cl': 74.10943324769735, + 'F': 1.4377439015727678e-39, + 'H': 0.03744417328084726, + 'N': 8.061038590242537, + 'O': 6.683467348145323e-30, + 'S': 341.87512901154463 + }, + 'bond_corr_neighbor': { + 'C': -0.02485705082889029, + 'Cl': -0.0245325744056343, + 'F': -0.09465388223557501, + 'H': 0.08616740943190652, + 'N': -0.02783616693381088, + 'O': -0.039010302622124314, + 'S': -0.07184889676177111 + }, + 'mol_corr': 0.2756910344003536 + }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro'))": { 'atom_corr': { 'C': -0.8716131728274684, From d584f80009ff8980a578c2a78d38937b9ecce09d Mon Sep 17 00:00:00 2001 From: Kevin Spiekermann Date: Thu, 8 Jul 2021 12:13:41 -0400 Subject: [PATCH 6/6] CCSD(T)-F12 TZ: Update ref database with H298 values from composite LoT --- input/reference_sets/main/(E)-Diazene.yml | 34 ++++ .../main/(Methylamino)methyl.yml | 61 +++++++- .../main/(Methylthio)cyclopentane.yml | 109 +++++++++++++ .../main/(Methylthio)ethane.yml | 76 ++++++++- .../reference_sets/main/(R)-(-)-2-Butanol.yml | 91 ++++++++++- input/reference_sets/main/(Z)-2-Pentene.yml | 89 +++++++++++ .../main/1-(Methylthio)butane.yml | 104 ++++++++++++ input/reference_sets/main/1-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/1-Butene.yml | 74 +++++++++ input/reference_sets/main/1-Butyne.yml | 66 +++++++- input/reference_sets/main/1-Hydroxyethyl.yml | 54 +++++++ .../main/1-Methyl-1H-Pyrrole.yml | 79 ++++++++++ .../main/1-Methylcyclopentene.yml | 94 +++++++++++ input/reference_sets/main/1-Methylethenyl.yml | 56 ++++++- input/reference_sets/main/1-Pentanethiol.yml | 106 ++++++++++++- input/reference_sets/main/1-Pentanol.yml | 104 ++++++++++++ input/reference_sets/main/1-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/1-Propanol.yml | 74 +++++++++ input/reference_sets/main/1-Propenyl.yml | 54 +++++++ .../reference_sets/main/1-Propynyl anion.yml | 44 ++++++ .../reference_sets/main/11-Dichloroethane.yml | 54 +++++++ .../reference_sets/main/11-Dichloroethene.yml | 44 ++++++ .../reference_sets/main/11-Difluoroethane.yml | 54 +++++++ .../reference_sets/main/11-Difluoroethene.yml | 44 ++++++ .../main/11-Dimethoxyethane.yml | 94 +++++++++++ .../main/111-Trichloroethane.yml | 54 +++++++ input/reference_sets/main/12-Butadiene.yml | 64 ++++++++ .../reference_sets/main/12-Butanediamine.yml | 104 ++++++++++++ .../reference_sets/main/12-Diaminopropane.yml | 91 ++++++++++- .../reference_sets/main/12-Dichloroethane.yml | 54 +++++++ .../main/12-Difluoroacetylene.yml | 34 ++++ .../reference_sets/main/12-Difluoroethane.yml | 54 +++++++ .../main/12-Dimethoxyethane.yml | 94 +++++++++++ .../reference_sets/main/12-Ethanedithiol.yml | 66 +++++++- .../main/12-Propadienyl anion.yml | 44 ++++++ .../main/13-Benzodithiole-2-thione.yml | 86 +++++++++- input/reference_sets/main/13-Butadiene.yml | 64 ++++++++ input/reference_sets/main/13-Butadiyne.yml | 46 +++++- .../main/13-Dithiane-2-thione.yml | 66 +++++++- .../reference_sets/main/13-Propanedithiol.yml | 79 ++++++++++ input/reference_sets/main/135-Triazine.yml | 59 +++++++ input/reference_sets/main/135-Trioxane.yml | 74 +++++++++ .../reference_sets/main/14-Butanedithiol.yml | 94 +++++++++++ .../main/14-Difluorobenzene.yml | 74 +++++++++ input/reference_sets/main/14-Dioxane.yml | 86 +++++++++- input/reference_sets/main/15-Hexadiene.yml | 94 +++++++++++ input/reference_sets/main/1H-124-Triazole.yml | 56 ++++++- input/reference_sets/main/1H-Imidazole.yml | 59 +++++++ input/reference_sets/main/1H-Pyrazole.yml | 61 +++++++- .../main/2-(Methylthio)propane.yml | 89 +++++++++++ input/reference_sets/main/2-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/2-Butyne.yml | 64 ++++++++ .../reference_sets/main/2-Butynedinitrile.yml | 44 ++++++ input/reference_sets/main/2-Chlorobutane.yml | 84 ++++++++++ input/reference_sets/main/2-Chloroethanol.yml | 61 +++++++- input/reference_sets/main/2-Hydroxyethyl.yml | 54 +++++++ .../reference_sets/main/2-Methoxypropane.yml | 91 ++++++++++- .../main/2-Methyl-1-butanethiol.yml | 106 ++++++++++++- .../main/2-Methyl-1-propanamine.yml | 96 +++++++++++- .../main/2-Methyl-1-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-1-propanol.yml | 89 +++++++++++ .../main/2-Methyl-12-propanediamine.yml | 106 ++++++++++++- .../main/2-Methyl-2-(methylthio)propane.yml | 106 ++++++++++++- .../main/2-Methyl-2-butanethiol.yml | 104 ++++++++++++ .../main/2-Methyl-2-propanamine.yml | 94 +++++++++++ .../main/2-Methyl-2-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-2H-tetrazole.yml | 64 ++++++++ .../main/2-Methylpropanamide.yml | 89 +++++++++++ .../reference_sets/main/2-Methylthiophene.yml | 74 +++++++++ input/reference_sets/main/2-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/2-Propanol.yml | 76 ++++++++- input/reference_sets/main/2-Propynylidyne.yml | 34 ++++ .../main/22-Dimethyl-1-propanethiol.yml | 106 ++++++++++++- input/reference_sets/main/23-Butanedione.yml | 74 +++++++++ .../main/23-Dihydrothiophene.yml | 69 ++++++++ .../reference_sets/main/23-Dimethylbutane.yml | 116 +++++++++++++- .../main/25-Dihydrothiophene.yml | 71 ++++++++- .../main/3-Ethylsulphinyl-1-propene.yml | 101 +++++++++++- .../main/3-Methyl-1-butanethiol.yml | 104 ++++++++++++ .../main/3-Methyl-2-butanethiol.yml | 104 ++++++++++++ .../main/3-Methyl-2-butanone.yml | 96 +++++++++++- .../main/3-Methylenepentane.yml | 104 ++++++++++++ .../reference_sets/main/3-Methylisoxazole.yml | 69 ++++++++ .../reference_sets/main/3-Methylthiophene.yml | 74 +++++++++ .../main/34-Dihydro-2H-pyran.yml | 84 ++++++++++ .../main/4-Methylene-2-oxetanone.yml | 68 +++++++- .../reference_sets/main/4-Methylthiazole.yml | 71 ++++++++- .../main/4-Thiazolecarbonitrile.yml | 59 +++++++ .../main/45-Dihydro-2-methyl-oxazole.yml | 79 ++++++++++ .../reference_sets/main/5-Methylisoxazole.yml | 69 ++++++++ input/reference_sets/main/Acetaldehyde.yml | 49 ++++++ input/reference_sets/main/Acetaldoxime.yml | 59 +++++++ input/reference_sets/main/Acetic acid.yml | 54 +++++++ input/reference_sets/main/Acetone.yml | 66 +++++++- input/reference_sets/main/Acetyl chloride.yml | 51 +++++- input/reference_sets/main/Acetyl.yml | 44 ++++++ input/reference_sets/main/Acetylene.yml | 34 ++++ input/reference_sets/main/Adamantane.yml | 144 +++++++++++++++++ input/reference_sets/main/Allene.yml | 49 ++++++ input/reference_sets/main/Allyl.yml | 56 ++++++- input/reference_sets/main/Amidogen.yml | 29 ++++ input/reference_sets/main/Aminomethyl.yml | 46 +++++- input/reference_sets/main/Aminomethylium.yml | 46 +++++- input/reference_sets/main/Ammonia.yml | 34 ++++ input/reference_sets/main/Ammonium.yml | 41 ++++- input/reference_sets/main/Aniline.yml | 84 ++++++++++ input/reference_sets/main/Anisole.yml | 96 +++++++++++- input/reference_sets/main/Azanide.yml | 31 +++- input/reference_sets/main/Benzaldehyde.yml | 84 ++++++++++ input/reference_sets/main/Benzene.yml | 74 +++++++++ input/reference_sets/main/Benzenethiol.yml | 81 +++++++++- input/reference_sets/main/Benzyl.yml | 84 ++++++++++ input/reference_sets/main/Benzylide.yml | 84 ++++++++++ .../main/Bicyclo1.1.0butane.yml | 64 ++++++++ .../main/Bromine monochloride.yml | 2 +- input/reference_sets/main/Butanamide.yml | 89 +++++++++++ input/reference_sets/main/Carbon dioxide.yml | 31 +++- .../reference_sets/main/Carbon disulfide.yml | 29 ++++ input/reference_sets/main/Carbon monoxide.yml | 26 ++- input/reference_sets/main/Carbonic acid.yml | 44 ++++++ .../main/Carbonoxidesulfide.yml | 29 ++++ .../reference_sets/main/Chlorine fluoride.yml | 24 +++ .../reference_sets/main/Chlorine monoxide.yml | 24 +++ .../main/Chloro hypochlorite.yml | 29 ++++ input/reference_sets/main/Chloroacetylene.yml | 34 ++++ input/reference_sets/main/Chloroethane.yml | 56 ++++++- input/reference_sets/main/Chloroform.yml | 39 +++++ input/reference_sets/main/Chloroformyl.yml | 29 ++++ input/reference_sets/main/Chloromethane.yml | 39 +++++ input/reference_sets/main/Chloromethyl.yml | 38 ++++- input/reference_sets/main/Chloromethylene.yml | 29 ++++ .../main/Chlorooxy hypochlorite.yml | 36 ++++- .../main/Chlorotrifluoromethane.yml | 41 ++++- input/reference_sets/main/Cyanato.yml | 31 +++- input/reference_sets/main/Cyanic acid.yml | 34 ++++ input/reference_sets/main/Cyanic fluoride.yml | 31 +++- input/reference_sets/main/Cyanide.yml | 24 +++ .../reference_sets/main/Cyanogen chloride.yml | 29 ++++ input/reference_sets/main/Cyanogen.yml | 36 ++++- input/reference_sets/main/Cyclobutane.yml | 74 +++++++++ input/reference_sets/main/Cyclobutene.yml | 64 ++++++++ input/reference_sets/main/Cyclobutylamine.yml | 84 ++++++++++ input/reference_sets/main/Cyclohexane.yml | 104 ++++++++++++ input/reference_sets/main/Cyclohexanone.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentadiene.yml | 69 ++++++++ .../reference_sets/main/Cyclopentanamine.yml | 99 ++++++++++++ .../reference_sets/main/Cyclopentanethiol.yml | 94 +++++++++++ input/reference_sets/main/Cyclopentene.yml | 79 ++++++++++ .../reference_sets/main/Cycloprop-1-enyl.yml | 44 ++++++ .../reference_sets/main/Cycloprop-2-enyl.yml | 44 ++++++ input/reference_sets/main/Cyclopropane.yml | 61 +++++++- .../main/Cyclopropanecarbonitrile.yml | 64 ++++++++ input/reference_sets/main/Cyclopropene.yml | 49 ++++++ .../main/Cyclopropenylidene.yml | 41 ++++- input/reference_sets/main/Diazenyl.yml | 29 ++++ input/reference_sets/main/Diazynium.yml | 29 ++++ input/reference_sets/main/Dichlorine.yml | 24 +++ .../reference_sets/main/Dichloroacetylene.yml | 36 ++++- input/reference_sets/main/Dichloromethane.yml | 39 +++++ input/reference_sets/main/Dichloromethyl.yml | 36 ++++- .../reference_sets/main/Dichloromethylene.yml | 31 +++- .../reference_sets/main/Diethyl sulfoxide.yml | 94 +++++++++++ .../main/Diethylhydroxylamine.yml | 101 +++++++++++- input/reference_sets/main/Difluorine.yml | 26 ++- .../main/Difluorodichloromethane.yml | 41 ++++- .../reference_sets/main/Difluorodioxidane.yml | 34 ++++ .../reference_sets/main/Difluoromethylene.yml | 31 +++- .../reference_sets/main/Difluorophosgene.yml | 34 ++++ .../main/Dihydro-2-(3H)-thiophenone.yml | 74 +++++++++ .../main/Dihydro-3-(2H)-thiophenone.yml | 74 +++++++++ input/reference_sets/main/Dihydrogen.yml | 24 +++ .../reference_sets/main/Dimethoxymethane.yml | 79 ++++++++++ .../main/Dimethyl disulfide.yml | 64 ++++++++ .../main/Dimethyl ester sulfurous acid.yml | 74 +++++++++ input/reference_sets/main/Dimethyl ether.yml | 59 +++++++ .../reference_sets/main/Dimethyl sulfate.yml | 79 ++++++++++ .../reference_sets/main/Dimethyl sulfide.yml | 59 +++++++ .../main/Dimethyl sulfoxide.yml | 66 +++++++- input/reference_sets/main/Dimethylamine.yml | 66 +++++++- .../main/Dinitrogen dioxide.yml | 34 ++++ .../main/Dinitrogen pentoxide.yml | 49 ++++++ .../main/Dinitrogen tetraoxide.yml | 44 ++++++ .../main/Dinitrogen trioxide.yml | 39 +++++ input/reference_sets/main/Dinitrogen.yml | 24 +++ input/reference_sets/main/Dioxidanide.yml | 29 ++++ input/reference_sets/main/Dioxidanyl.yml | 31 +++- input/reference_sets/main/Dioxirane.yml | 39 +++++ input/reference_sets/main/Dioxygen.yml | 26 ++- input/reference_sets/main/Dioxymethyl.yml | 41 ++++- .../reference_sets/main/Disulfur monoxide.yml | 29 ++++ input/reference_sets/main/Disulfur.yml | 24 +++ input/reference_sets/main/Ethane.yml | 56 ++++++- .../reference_sets/main/Ethanedithioamide.yml | 64 ++++++++ input/reference_sets/main/Ethanethiol.yml | 59 +++++++ input/reference_sets/main/Ethanol.yml | 59 +++++++ input/reference_sets/main/Ethenol.yml | 49 ++++++ input/reference_sets/main/Ethoxide.yml | 54 +++++++ input/reference_sets/main/Ethoxy.yml | 54 +++++++ .../main/Ethoxyacetonitrile.yml | 79 ++++++++++ input/reference_sets/main/Ethoxyethene.yml | 79 ++++++++++ .../main/Ethyl methyl sulfite.yml | 91 ++++++++++- .../main/Ethyl propyl sulfide.yml | 104 ++++++++++++ input/reference_sets/main/Ethyl.yml | 51 +++++- input/reference_sets/main/Ethylbenzene.yml | 104 ++++++++++++ .../reference_sets/main/Ethylcyclobutane.yml | 104 ++++++++++++ input/reference_sets/main/Ethylene glycol.yml | 64 ++++++++ input/reference_sets/main/Ethylene.yml | 44 ++++++ input/reference_sets/main/Ethylenediamine.yml | 74 +++++++++ input/reference_sets/main/Ethylidene.yml | 44 ++++++ input/reference_sets/main/Ethylidyne.yml | 39 +++++ input/reference_sets/main/Ethynol anion.yml | 34 ++++ input/reference_sets/main/Fluoroacetylene.yml | 36 ++++- input/reference_sets/main/Fluorobenzene.yml | 76 ++++++++- .../reference_sets/main/Fluorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Fluoroethane.yml | 54 +++++++ input/reference_sets/main/Fluoroform.yml | 41 ++++- input/reference_sets/main/Fluoroformyl.yml | 29 ++++ input/reference_sets/main/Fluoromethylene.yml | 29 ++++ .../reference_sets/main/Fluoromethylidyne.yml | 26 ++- input/reference_sets/main/Fluorooxidanyl.yml | 26 ++- .../main/Formaldehyde cation.yml | 34 ++++ input/reference_sets/main/Formaldehyde.yml | 34 ++++ input/reference_sets/main/Formate.yml | 34 ++++ input/reference_sets/main/Formic acid.yml | 39 +++++ input/reference_sets/main/Formyl anion.yml | 29 ++++ input/reference_sets/main/Formyl chloride.yml | 34 ++++ input/reference_sets/main/Formyl fluoride.yml | 34 ++++ input/reference_sets/main/Formyl.yml | 29 ++++ input/reference_sets/main/Formyloxidanyl.yml | 34 ++++ input/reference_sets/main/Fulminic acid.yml | 34 ++++ input/reference_sets/main/Fulvene.yml | 76 ++++++++- input/reference_sets/main/Furan.yml | 61 +++++++- input/reference_sets/main/Glyoxal.yml | 44 ++++++ input/reference_sets/main/Hydrazine.yml | 48 +++++- .../main/Hydrazinecarbothioamide.yml | 64 ++++++++ input/reference_sets/main/Hydrazino.yml | 39 +++++ input/reference_sets/main/Hydrazoic acid.yml | 34 ++++ .../reference_sets/main/Hydrogen chloride.yml | 24 +++ .../reference_sets/main/Hydrogen cyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen fluoride.yml | 24 +++ .../main/Hydrogen isocyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen peroxide.yml | 36 ++++- .../reference_sets/main/Hydrogen sulfide.yml | 31 +++- input/reference_sets/main/Hydroxide.yml | 24 +++ input/reference_sets/main/Hydroxyformyl.yml | 36 ++++- input/reference_sets/main/Hydroxyl.yml | 24 +++ input/reference_sets/main/Hydroxylamine.yml | 39 +++++ input/reference_sets/main/Hydroxymethyl.yml | 41 ++++- .../reference_sets/main/Hydroxymethylene.yml | 34 ++++ .../reference_sets/main/Hydroxymethylium.yml | 39 +++++ .../main/Hydroxyoxomethylium.yml | 34 ++++ .../reference_sets/main/Hypochlorous acid.yml | 29 ++++ .../reference_sets/main/Hypoflorous acid.yml | 29 ++++ input/reference_sets/main/Hypofluorite.yml | 24 +++ input/reference_sets/main/Imidogen.yml | 26 ++- input/reference_sets/main/Iminomethyl.yml | 34 ++++ input/reference_sets/main/Isobutene.yml | 74 +++++++++ input/reference_sets/main/Isocyanic acid.yml | 34 ++++ .../reference_sets/main/Isofulminic acid.yml | 34 ++++ input/reference_sets/main/Isoprene.yml | 83 +++++++++- input/reference_sets/main/Ketene.yml | 41 ++++- input/reference_sets/main/Malononitrile.yml | 49 ++++++ .../main/Metadifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Methane.yml | 39 +++++ input/reference_sets/main/Methanethiol.yml | 44 ++++++ input/reference_sets/main/Methanide.yml | 36 ++++- input/reference_sets/main/Methanimine.yml | 39 +++++ input/reference_sets/main/Methanol.yml | 46 +++++- input/reference_sets/main/Methoxide.yml | 41 ++++- input/reference_sets/main/Methoxy.yml | 41 ++++- .../main/Methoxyacetonitrile.yml | 66 +++++++- input/reference_sets/main/Methyl fluoride.yml | 39 +++++ input/reference_sets/main/Methyl formate.yml | 54 +++++++ .../main/Methyl hydroperoxide.yml | 53 ++++++- input/reference_sets/main/Methyl nitrate.yml | 54 +++++++ input/reference_sets/main/Methyl nitrite.yml | 49 ++++++ .../main/Methyl propyl ether.yml | 89 +++++++++++ input/reference_sets/main/Methyl.yml | 34 ++++ .../main/Methylamidogen anion.yml | 46 +++++- input/reference_sets/main/Methylamidogen.yml | 44 ++++++ input/reference_sets/main/Methylamine.yml | 49 ++++++ .../main/Methylcyclopentane.yml | 104 ++++++++++++ .../main/Methylene fluoride.yml | 39 +++++ input/reference_sets/main/Methylene.yml | 31 +++- .../main/Methyleneamidogen anion.yml | 34 ++++ .../reference_sets/main/Methyleneamidogen.yml | 36 ++++- input/reference_sets/main/Methylidyne.yml | 24 +++ input/reference_sets/main/Methylium.yml | 34 ++++ .../main/Methylperoxy anion.yml | 44 ++++++ input/reference_sets/main/Methylperoxy.yml | 44 ++++++ input/reference_sets/main/Methylthiirane.yml | 64 ++++++++ input/reference_sets/main/Nitrate.yml | 34 ++++ input/reference_sets/main/Nitric acid.yml | 39 +++++ input/reference_sets/main/Nitric oxide.yml | 24 +++ input/reference_sets/main/Nitrilomethyl.yml | 26 ++- input/reference_sets/main/Nitrite.yml | 33 +++- input/reference_sets/main/Nitrobenzene.yml | 84 ++++++++++ .../reference_sets/main/Nitrogen dioxide.yml | 29 ++++ input/reference_sets/main/Nitromethane.yml | 49 ++++++ input/reference_sets/main/Nitronium.yml | 29 ++++ input/reference_sets/main/Nitrooxidanyl.yml | 34 ++++ .../reference_sets/main/Nitrosyl chloride.yml | 31 +++- .../reference_sets/main/Nitrosyl hydride.yml | 29 ++++ input/reference_sets/main/Nitrous acid.yml | 34 ++++ input/reference_sets/main/Nitrous oxide.yml | 29 ++++ input/reference_sets/main/Nitroxyl.yml | 34 ++++ input/reference_sets/main/Nitryl chloride.yml | 34 ++++ input/reference_sets/main/Octasulfur.yml | 54 +++++++ .../main/Orthodifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Oxetane.yml | 68 +++++++- input/reference_sets/main/Oxirane.yml | 51 +++++- input/reference_sets/main/Oxoethenyl.yml | 34 ++++ input/reference_sets/main/Oxomethylium.yml | 31 +++- input/reference_sets/main/Oxonium.yml | 34 ++++ .../reference_sets/main/Oxygen difluoride.yml | 29 ++++ input/reference_sets/main/Ozone.yml | 29 ++++ .../main/Peroxyhypochlorous acid.yml | 36 ++++- .../main/Peroxynitrous acid.yml | 39 +++++ input/reference_sets/main/Phenide.yml | 69 ++++++++ input/reference_sets/main/Phenol.yml | 79 ++++++++++ input/reference_sets/main/Phenolate.yml | 76 ++++++++- input/reference_sets/main/Phenoxy.yml | 76 ++++++++- input/reference_sets/main/Phenyl.yml | 69 ++++++++ input/reference_sets/main/Phenylethene.yml | 96 +++++++++++- input/reference_sets/main/Phenylium.yml | 69 ++++++++ input/reference_sets/main/Phosgene.yml | 34 ++++ input/reference_sets/main/Piperidine.yml | 99 ++++++++++++ .../reference_sets/main/Propadienylidene.yml | 39 +++++ input/reference_sets/main/Propanamide.yml | 74 +++++++++ input/reference_sets/main/Propane.yml | 69 ++++++++ input/reference_sets/main/Propene.yml | 61 +++++++- input/reference_sets/main/Propionaldehyde.yml | 66 +++++++- input/reference_sets/main/Propyl.yml | 64 ++++++++ input/reference_sets/main/Propylene oxide.yml | 64 ++++++++ input/reference_sets/main/Propyne.yml | 49 ++++++ input/reference_sets/main/Propynylidene.yml | 39 +++++ input/reference_sets/main/Pyridine.yml | 69 ++++++++ input/reference_sets/main/Pyrrolidine.yml | 84 ++++++++++ .../main/S-Ethyl thioacetate.yml | 84 ++++++++++ input/reference_sets/main/Succinic acid.yml | 86 +++++++++- input/reference_sets/main/Succinonitrile.yml | 64 ++++++++ input/reference_sets/main/Sulfanyl.yml | 24 +++ .../main/Sulfur Hexafluoride.yml | 49 ++++++ input/reference_sets/main/Sulfur dioxide.yml | 29 ++++ input/reference_sets/main/Sulfur monoxide.yml | 24 +++ input/reference_sets/main/Sulfur trioxide.yml | 34 ++++ input/reference_sets/main/Sulfuric acid.yml | 49 ++++++ .../reference_sets/main/Sulfuryl chloride.yml | 39 +++++ .../main/Tetrachloromethane.yml | 39 +++++ .../main/Tetrafluoroethylene.yml | 46 +++++- .../main/Tetrafluoromethane.yml | 41 ++++- .../main/Tetrahydro-2-methylthiophene.yml | 94 +++++++++++ .../main/Tetrahydro-2H-pyran.yml | 94 +++++++++++ .../main/Tetrahydro-2H-thiopyran.yml | 94 +++++++++++ .../main/Tetrahydro-3-methylthiophene.yml | 94 +++++++++++ input/reference_sets/main/Tetrahydrofuran.yml | 79 ++++++++++ .../main/Tetrahydrothiophene.yml | 79 ++++++++++ .../main/Tetramethylthiourea.yml | 116 +++++++++++++- input/reference_sets/main/Thietane.yml | 64 ++++++++ input/reference_sets/main/Thioacetamide.yml | 59 +++++++ input/reference_sets/main/Thiophene.yml | 59 +++++++ input/reference_sets/main/Thiourea.yml | 54 +++++++ input/reference_sets/main/Toluene.yml | 91 ++++++++++- input/reference_sets/main/Trichloromethyl.yml | 36 ++++- input/reference_sets/main/Trifluoromethyl.yml | 34 ++++ input/reference_sets/main/Trimethylamine.yml | 81 +++++++++- .../reference_sets/main/Trimethylthiirane.yml | 96 +++++++++++- input/reference_sets/main/Trioxidane.yml | 39 +++++ input/reference_sets/main/Trioxidanyl.yml | 34 ++++ input/reference_sets/main/Vinoxide.yml | 44 ++++++ input/reference_sets/main/Vinoxy.yml | 44 ++++++ input/reference_sets/main/Vinyl anion.yml | 39 +++++ input/reference_sets/main/Vinyl ether.yml | 71 ++++++++- input/reference_sets/main/Vinyl fluoride.yml | 44 ++++++ input/reference_sets/main/Vinyl.yml | 41 ++++- input/reference_sets/main/Vinylidene.yml | 36 ++++- input/reference_sets/main/Water.yml | 29 ++++ .../main/cis-12-Dichloroethene.yml | 44 ++++++ input/reference_sets/main/cyclohexene.yml | 94 +++++++++++ .../main/gammaButyrolactone.yml | 76 ++++++++- input/reference_sets/main/iso-Butane.yml | 86 +++++++++- input/reference_sets/main/iso-Butyl.yml | 79 ++++++++++ input/reference_sets/main/iso-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/iso-Propyl.yml | 64 ++++++++ input/reference_sets/main/n-Butane.yml | 86 +++++++++- input/reference_sets/main/n-Butyl.yml | 79 ++++++++++ input/reference_sets/main/n-Heptane.yml | 129 +++++++++++++++ input/reference_sets/main/n-Hexane.yml | 114 ++++++++++++++ input/reference_sets/main/n-Octane.yml | 148 +++++++++++++++++- input/reference_sets/main/n-Pentane.yml | 101 +++++++++++- .../reference_sets/main/n-Propyl benzene.yml | 119 ++++++++++++++ input/reference_sets/main/neo-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/o-Benzyne.yml | 64 ++++++++ input/reference_sets/main/sec-Butyl.yml | 81 +++++++++- input/reference_sets/main/t-Butyl.yml | 81 +++++++++- input/reference_sets/main/trans-2-Butene.yml | 74 +++++++++ 396 files changed, 22866 insertions(+), 126 deletions(-) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 463ca45b5f..6aa64eb238 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -39,6 +39,40 @@ calculated_data: - N - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.39031338389712 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1738825592 + - -0.6578307716 + - -0.0 + - - 0.5855130041 + - 0.1884101303 + - -0.0 + - - -0.5855130041 + - -0.1884101303 + - 0.0 + - - -1.1738825592 + - 0.6578307716 + - 0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index 43611964a8..1cbd0c9f49 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -17,7 +17,66 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.72804672890738 + value: 37.728046728907366 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1837739491 + - -0.186223522 + - -0.0319101442 + - - -0.0922517023 + - 0.470529253 + - 0.1293851778 + - - -1.2493233082 + - -0.2509406125 + - -0.0829739861 + - - 1.3738059588 + - -0.5046948605 + - -1.0650264747 + - - 1.2162258612 + - -1.0723662559 + - 0.605378186 + - - 1.9852525896 + - 0.4825890311 + - 0.2825756375 + - - -0.1163638629 + - 1.415867753 + - -0.2154689769 + - - -2.1811504707 + - 0.2962156127 + - -0.0501210585 + - - -1.2387120055 + - -1.2883312448 + - 0.2262712239 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.01430367667038 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index 4b130718ab..012fd2d467 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -129,6 +129,115 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.316053778413469 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.599132907 + - -0.495807905 + - 0.0007649065 + - - 1.2624816146 + - 0.623080091 + - 0.4344292905 + - - 0.0066048322 + - 0.1409187129 + - -0.7854000638 + - - -1.2010232443 + - 1.0712048923 + - -0.6405228582 + - - -2.0227279216 + - 0.4808053972 + - 0.5179373886 + - - -1.6304144294 + - -1.013256947 + - 0.5959711112 + - - -0.6061055569 + - -1.2368558105 + - -0.5273916326 + - - 2.8883573855 + - -0.371893949 + - -1.0437599452 + - - 2.3390951983 + - -1.5375955197 + - 0.1880046193 + - - 3.4485528652 + - -0.2344192226 + - 0.6308192778 + - - 0.4653440738 + - 0.2151466289 + - -1.7736906625 + - - -1.7732736284 + - 1.031004283 + - -1.5712590266 + - - -0.9176677249 + - 2.1123317407 + - -0.4799125543 + - - -3.0921711386 + - 0.6193987358 + - 0.3548711126 + - - -1.7776900541 + - 0.9861123283 + - 1.4530568258 + - - -2.4917618426 + - -1.6729115474 + - 0.4848787523 + - - -1.1830391946 + - -1.2346881807 + - 1.5653563474 + - - -1.1102442166 + - -1.5616472393 + - -1.4433269917 + - - 0.1319929218 + - -2.0021695533 + - -0.2840595131 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index 70878bea7c..ca9822a89f 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.68739359808327 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8189267122 + - -0.5581185867 + - 0.2543427431 + - - 0.94121 + - 0.4399168432 + - -0.4837838862 + - - -0.7052714139 + - 0.6742525021 + - 0.2186813577 + - - -1.4562899208 + - -0.9196565792 + - -0.138179089 + - - 1.9401204595 + - -0.270746346 + - 1.2996216342 + - - 2.8081697262 + - -0.6088349441 + - -0.2068145994 + - - 1.3923660778 + - -1.5621859802 + - 0.228315515 + - - 0.8354903587 + - 0.1674705642 + - -1.5369770339 + - - 1.3918827856 + - 1.4339686957 + - -0.4589828925 + - - -1.4366899725 + - -1.1306491197 + - -1.2083600713 + - - -0.9748838 + - -1.7318333649 + - 0.4059490085 + - - -2.4951937612 + - -0.8580796027 + - 0.1840681094 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -241,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.157136501031367 + value: -13.157136501031365 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index bc15dcabc5..26b9e07125 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -22,7 +22,96 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -69.2948980696233 + value: -69.29489806962329 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7775378624 + - 0.6839290404 + - -0.0029171052 + - - -0.4756572639 + - -0.034093858 + - -0.3198731403 + - - -0.4783695111 + - -1.3532357321 + - 0.2120007738 + - - 0.7323376865 + - 0.6773266238 + - 0.2665950306 + - - 2.0565758762 + - 0.0299393477 + - -0.1125347037 + - - -1.9159476814 + - 0.7573909219 + - 1.0779728253 + - - -2.6342441192 + - 0.1489751524 + - -0.4213729213 + - - -1.7800163916 + - 1.6913113587 + - -0.4244589197 + - - -0.3514991573 + - -0.0851432827 + - -1.4127494413 + - - -1.2244947001 + - -1.8311620665 + - -0.1530846564 + - - 0.6187650328 + - 0.6931787329 + - 1.3554324294 + - - 0.7127988075 + - 1.7184658192 + - -0.0693259024 + - - 2.19812558 + - 0.0319131883 + - -1.1965385699 + - - 2.8975238513 + - 0.563710945 + - 0.3335047432 + - - 2.0916342482 + - -1.0053618359 + - 0.2269937345 + 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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -70.02525847120039 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index eeb42fd798..ccdb341d32 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.4238033769497305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0350871647 + - -0.6890572505 + - 0.0662958315 + - - 1.2929281504 + - 0.6076253358 + - 0.1628941824 + - - 0.0146386957 + - 0.8350993859 + - -0.1176781264 + - - -1.0141653637 + - -0.1488503918 + - -0.5884364472 + - - -2.1536049014 + - -0.3131279583 + - 0.4169032465 + - - 2.4817559993 + - -0.9475908903 + - 1.0298510759 + - - 1.3994832502 + - -1.5185857257 + - -0.240661046 + - - 2.8560038784 + - -0.6099585435 + - -0.6513728075 + - - 1.8852341087 + - 1.4534644304 + - 0.5032717932 + - - -0.3531710025 + - 1.8500311009 + - 0.0206795523 + - - -1.4254386912 + - 0.2021347462 + - -1.5408521133 + - - -0.5600229239 + - -1.1203337897 + - -0.791071574 + - - -2.6446354288 + - 0.642765845 + - 0.6137912668 + - - -2.9105197264 + - -1.0078347048 + - 0.0478888905 + - - -1.777991938 + - -0.6942271952 + - 1.3686028417 + 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: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index a82548a3aa..d64fad5eae 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.879196591279353 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.0380396325 + - -0.6111364525 + - 0.1506059476 + - - 1.7532600893 + - 0.1484532912 + - 0.4525244183 + - - 0.8576992898 + - 0.2964993309 + - -0.7706023033 + - - -0.4432094851 + - 1.0483544938 + - -0.5087290829 + - - -1.6043844487 + - 0.253072431 + - 0.6244030852 + - - -2.1462100753 + - -1.1364848782 + - -0.3792398383 + - - 3.6671879349 + - -0.6972694592 + - 1.0381841938 + - - 3.6231854727 + - -0.109171124 + - -0.6242323943 + - - 2.8229209475 + - -1.6229903938 + - -0.2022129185 + - - 1.9964170156 + - 1.1439977583 + - 0.8399361398 + - - 1.1976973019 + - -0.3595955728 + - 1.2451859114 + - - 1.4027766563 + - 0.8324258991 + - -1.5562770112 + - - 0.6358346999 + - -0.692658162 + - -1.1854629309 + - - -0.2317346669 + - 2.0183043533 + - -0.0513306825 + - - -0.9670402207 + - 1.2486775845 + - -1.4465242509 + - - -2.5585576342 + - -0.7929127091 + - -1.3290805449 + - - -1.3427270662 + - -1.8491889865 + - -0.5641885396 + - - -2.9332859681 + - -1.6428927945 + - 0.1781988155 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index b5c515f294..faab2001c0 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.559813087574213 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3455266907 + - -0.2012720723 + - 0.0815680987 + - - 0.7533968886 + - 0.6521246062 + - -0.0505785873 + - - -0.4611303307 + - -0.2607448686 + - 0.0213492514 + - - -1.7768240117 + - 0.5088937403 + - -0.0358413768 + - - -2.9940838474 + - -0.4041009542 + - 0.0303670375 + - - 2.2347722283 + - -0.9296118746 + - -1.0359852916 + - - 0.7410708903 + - 1.2495059875 + - -0.9639283935 + - - 0.7517495828 + - 1.3538467979 + - 0.7869464756 + - - -0.4227703003 + - -0.9793885334 + - -0.8046003352 + - - -0.4134816371 + - -0.8496957007 + - 0.9421858011 + - - -1.8115775963 + - 1.1012852022 + - -0.9562815741 + - - -1.8117726636 + - 1.2269364875 + - 0.7902707026 + - - -2.9961755645 + - -0.9886250601 + - 0.9535185904 + - - -3.0046474859 + - -1.1073611779 + - -0.8057869499 + - - -3.9237466982 + - 0.1664258872 + - -0.0032065537 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 84eb27a36f..90bd202030 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7862697478099777 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4433402789 + - -0.5711919199 + - 2.53976e-05 + - - 0.6393199002 + - 0.7192233526 + - -3.40582e-05 + - - -0.8521404595 + - 0.5569100816 + - 3.20811e-05 + - - -1.5220022527 + - -0.5857079297 + - -1.17081e-05 + - - 1.224765745 + - -1.1766133965 + - -0.8822991045 + - - 2.5131280321 + - -0.3573870167 + - -0.00021825 + - - 1.2250914082 + - -1.1763300441 + - 0.8826274328 + - - 0.9150703734 + - 1.3269876431 + - -0.8693654135 + - - 0.915157335 + - 1.3271147695 + - 0.8691787055 + - - -1.415553592 + - 1.487485992 + - 8.85716e-05 + - - -2.6051110552 + - -0.5982369782 + - 2.32598e-05 + - - -1.0236530478 + - -1.5484224772 + - -0.0001054763 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index ef9c373299..faa93350dc 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -17,7 +17,71 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 41.41495390040932 + value: 41.414953900409294 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5747909717 + - -0.485425648 + - -1.147e-07 + - - 0.5481812621 + - 0.6479090811 + - -5.5238e-06 + - - -0.8296033172 + - 0.161117578 + - 2.71333e-05 + - - -1.9502243816 + - -0.2615279057 + - -3.8898e-06 + - - 1.4566120136 + - -1.1153560913 + - 0.8822153161 + - - 1.4563889471 + - -1.1155506808 + - -0.8820451362 + - - 2.5876628096 + - -0.0800001961 + - -0.00017356 + - - 0.6937947288 + - 1.2863417576 + - 0.8752947018 + - - 0.693745014 + - 1.2862841689 + - -0.8753583089 + - - -2.9470707237 + - -0.634157591 + - -3.8642e-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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.58986934372455 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index 9c9dd1c1b4..ec38bcad1c 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -64,6 +64,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.17004624249362 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2252929509 + - -0.1622754476 + - -0.0112616451 + - - -0.0924302172 + - 0.5016276605 + - 0.0966886205 + - - -1.1640259449 + - -0.3390079884 + - -0.0207985921 + - - 1.386944684 + - -0.6006289405 + - -1.0059758356 + - - 1.3137892965 + - -0.9737058594 + - 0.7160573283 + - - 2.0253884409 + - 0.5543820571 + - 0.1751661245 + - - -0.2357786727 + - 1.5255086675 + - -0.2383911928 + - - -1.975312592 + - 0.1703947054 + - 0.0069704603 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index a3a11cca32..8f042dc303 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.430497845203305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0617182179 + - 0.000418435 + - 0.0244032245 + - - -0.6197034753 + - 0.0022582036 + - -0.0360655312 + - - 0.1709731059 + - -1.1098222389 + - -0.0133575355 + - - 1.4809745149 + - -0.7105386221 + - 0.0141715645 + - - 1.4838329961 + - 0.7066002744 + - 0.0143327936 + - - 0.1752409275 + - 1.1122269214 + - -0.0131063475 + - - -2.4190990392 + - -0.0025658861 + - 1.0567930976 + - - -2.4522801118 + - 0.8829791366 + - -0.4806861752 + - - -2.4484098116 + - -0.8834339718 + - -0.4821363003 + - - -0.2666224154 + - -2.0960109924 + - -0.0224773056 + - - 2.3398638393 + - -1.3626513764 + - 0.0223312781 + - - 2.3469481986 + - 1.3527937105 + - 0.0224041947 + - - -0.2582962924 + - 2.0997733347 + - -0.0224322682 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 8c004ce624..93ea624073 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.2854291300049988 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2433410028 + - 0.0292025942 + - 0.0387187473 + - - 0.7526364281 + - 0.0750033413 + - 0.0024082458 + - - -0.0245001826 + - 1.1520412091 + - 0.0245964065 + - - -1.4865002691 + - 0.8135781829 + - -0.0871161756 + - - -1.5073334202 + - -0.7077913695 + - 0.1570583124 + - - -0.0719385687 + - -1.183400212 + - -0.1256352132 + - - 2.6397851996 + - -0.4472051575 + - -0.86282547 + - - 2.6754522797 + - 1.0274759163 + - 0.1137325045 + - - 2.5946606145 + - -0.5620450338 + - 0.8891205355 + - - 0.3433657601 + - 2.1710216669 + - 0.072489751 + - - -1.8637400104 + - 1.0709949032 + - -1.0837283778 + - - -2.1071439971 + - 1.3587402781 + - 0.6280888525 + - - -2.2528594532 + - -1.2250257942 + - -0.4478886836 + - - -1.7509995387 + - -0.9014422841 + - 1.2039271561 + - - 0.0333743799 + - -1.596480766 + - -1.1363263691 + - - 0.2538748245 + - -1.967836205 + - 0.5632281619 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index 0637a68e3a..549991448d 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -16,7 +16,61 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.34948518734953 + value: 61.3494851873495 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2673232354 + - -0.0769102588 + - 7.4119e-06 + - - -0.1259464242 + - 0.382489446 + - -2.24216e-05 + - - -1.3376871706 + - -0.0990092184 + - 6.4797e-06 + - - 1.7987510408 + - 0.2859057847 + - 0.8820412945 + - - 1.3149750814 + - -1.1737503096 + - -0.0002872895 + - - 1.7989461015 + - 0.2863635024 + - -0.8817204204 + - - -1.5187228018 + - -1.1765750161 + - -1.39233e-05 + - - -2.2160872654 + - 0.538636226 + - 3.15183e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.863573847001874 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index 54d90d03b3..356f99867e 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -25,7 +25,111 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.630654215377326 + value: -26.63065421537732 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.7044408015 + - -0.1508041745 + - -0.022355504 + - - 2.3615728364 + - 0.5636875243 + - 0.046761046 + - - 1.1751336387 + - -0.3908823683 + - -0.0214003505 + - - -0.1714310531 + - 0.3223973003 + - 0.0315457272 + - - -1.3446366614 + - -0.6431779309 + - -0.0382111064 + - - -2.9737900325 + - 0.1409834583 + - 0.070520762 + - - 4.5360028823 + - 0.553967014 + - 0.0318445173 + - - 3.8170584088 + - -0.8598659607 + - 0.8015882467 + - - 3.8035660587 + - -0.7115323161 + - -0.9550650494 + - - 2.2873953645 + - 1.2873193002 + - -0.7718395695 + - - 2.3022109472 + - 1.1459007398 + - 0.97223465 + - - 1.2413220163 + - -1.1085514333 + - 0.8047789644 + - - 1.2391372051 + - -0.9820228172 + - -0.9425600624 + - - -0.2401924232 + - 1.0344265673 + - -0.7979936491 + - - -0.2471514527 + - 0.9130523969 + - 0.9492311367 + - - -1.3190628658 + - -1.3340353892 + - 0.8078499109 + - - -1.2996591585 + - -1.2505208692 + - -0.9438837455 + - - -2.8904638347 + - 0.8488053287 + - -1.0625564153 + 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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.692086252744524 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index 3d1aebbe7e..ac51f50100 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -70.75411927382349 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9393554577 + - -0.5013485373 + - -0.108830151 + - - 1.782213014 + - 0.4114412639 + - 0.2743492591 + - - 0.4346360982 + - -0.0897657897 + - -0.2301153474 + - - -0.7222005298 + - 0.8272401492 + - 0.1467851641 + - - -2.0706333061 + - 0.3316691082 + - -0.3323434838 + - - -2.3638284783 + - -0.8890706929 + - 0.3264334133 + - - 3.8912336866 + - -0.1200878102 + - 0.2657133742 + - - 3.0235113663 + - -0.5970332932 + - -1.194416854 + - - 2.7996243644 + - -1.5052541796 + - 0.2997235235 + - - 1.74186343 + - 0.5135286184 + - 1.3641453695 + - - 1.9646646464 + - 1.4184086224 + - -0.1172383491 + - - 0.4721214566 + - -0.1935964817 + - -1.3215716896 + - - 0.2425365488 + - -1.0908291541 + - 0.1661870919 + - - -0.5568711222 + - 1.8258416109 + - -0.2720541774 + - - -0.7643601127 + - 0.945176105 + - 1.2345514744 + - - -2.0466406266 + - 0.1864442314 + - -1.4215739233 + - - -2.8404164301 + - 1.0822121952 + - -0.1116484868 + - - -3.1968637852 + - -1.2276620871 + - -0.0023573052 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index 31d2565520..6573ab1cc5 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.490990061226967 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4058032629 + - -0.0746174042 + - -0.015176017 + - - 1.0002369461 + - 0.5076716264 + - 0.0729105662 + - - -0.0718014674 + - -0.5628314737 + - -0.0696958313 + - - -1.7711712947 + - 0.0472040945 + - 0.0730375794 + - - 3.1621260508 + - 0.704307157 + - 0.0931331041 + - - 2.577346858 + - -0.8139594255 + - 0.7709790068 + - - 2.5709987855 + - -0.568623713 + - -0.9757208333 + - - 0.8610742659 + - 1.2609091373 + - -0.7085367256 + - - 0.8625308723 + - 1.0253621999 + - 1.0254834061 + - - 0.0221036765 + - -1.3016884227 + - 0.7297807094 + - - 0.0363640203 + - -1.103155752 + - -1.0118965129 + - - -1.7592362641 + - 0.8202468166 + - -1.0200557322 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index 71010e925f..0590ee3471 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.76694080883904 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5352357988 + - -0.5148031091 + - -0.1268644843 + - - 0.6331884233 + - 0.6401858059 + - 0.2869681233 + - - -0.7636587059 + - 0.5401927772 + - -0.2915328562 + - - -1.3811000385 + - -0.6297448784 + - 0.217830021 + - - 1.6523060084 + - -0.5513390507 + - -1.2132700525 + - - 2.5294070998 + - -0.4157203746 + - 0.3123575563 + - - 1.1154693653 + - -1.467675619 + - 0.1964026341 + - - 1.065258865 + - 1.5925153762 + - -0.0349511102 + - - 0.5522733479 + - 0.6816463852 + - 1.3771303807 + - - -0.7070939798 + - 0.5001548851 + - -1.388614935 + - - -1.3432374536 + - 1.4313037949 + - -0.0179385986 + - - -2.2441760426 + - -0.7263792133 + - -0.1851807393 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index 3968f8442c..2b819d6cdd 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -64,6 +64,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.32850938232897 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1887170891 + - -0.1528169315 + - 1.42e-07 + - - -0.2118496616 + - 0.3892829304 + - 9.754e-07 + - - -1.3068809749 + - -0.3180763313 + - 3.891e-07 + - - 1.7337715744 + - 0.1965819482 + - 0.8800131165 + - - 1.7337976609 + - 0.1966755261 + - -0.8799583813 + - - 1.1893698224 + - -1.2419866062 + - -6.00085e-05 + - - -0.3045776541 + - 1.4803978013 + - -3.0111e-06 + - - -2.3722801191 + - -0.1420066752 + - -7.547e-07 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index f5c7246040..441583d808 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.50034736843347 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1322259494 + - -0.0001467139 + - 5.96028e-05 + - - -0.3364915358 + - 0.0004436625 + - -0.0001132422 + - - -1.5708183604 + - -0.0002529772 + - 6.10423e-05 + - - 1.5502222095 + - -0.9802990069 + - 0.2671602116 + - - 1.5501472913 + - 0.2585867965 + - -0.9823059392 + - - 1.5501341797 + - 0.7214483814 + - 0.71510131 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index b787d843ab..b5e2e173a9 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.96460858132622 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.18901e-05 + - 1.7313070314 + - -0.1424153969 + - - 2.144e-07 + - 0.3336708625 + - 0.4252957464 + - - 1.4582073667 + - -0.5572912879 + - -0.0698418348 + - - -1.4582142872 + - -0.5572803184 + - -0.0698422484 + - - -0.8883682817 + - 2.2635663779 + - 0.1988339402 + - - 0.8883469456 + - 2.2635847953 + - 0.1989241461 + - - 6.74587e-05 + - 1.7006419065 + - -1.2316253078 + - - -1.1015e-06 + - 0.3300568656 + - 1.5112145387 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index cf50b787fb..4c4ae974ec 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -51,6 +51,50 @@ calculated_data: - Cl - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.35656272883355566 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.93003e-05 + - -1.7394196876 + - -0.0 + - - 8.442e-06 + - -0.4203898777 + - -0.0 + - - -1.4446017868 + - 0.5155486077 + - 0.0 + - - 1.4445919231 + - 0.5155633369 + - -0.0 + - - 0.9328665647 + - -2.2850494938 + - -0.0 + - - -0.9328653356 + - -2.2849961717 + - -0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index 87b36c3cf0..7080952aa5 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -121.13323314171716 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3687311011 + - 2.47769e-05 + - 0.0897940561 + - - 0.0643071521 + - -5.222e-07 + - -0.355061363 + - - 0.7102003069 + - -1.0956827097 + - 0.1353067797 + - - 0.7102475794 + - 1.0956589298 + - 0.1353077929 + - - -1.4090872555 + - -0.000241597 + - 1.1790324382 + - - -1.8725151294 + - -0.8878817735 + - -0.2910476068 + - - -1.8723429246 + - 0.8882030828 + - -0.2906347524 + - - 0.1964580267 + - -1.12219e-05 + - -1.4412773901 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index 70736675ae..ee4116debe 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -51,6 +51,50 @@ calculated_data: - F - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.17918130022937 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.378156295 + - - 0.0 + - 0.0 + - 0.064813605 + - - 1.07503921 + - 0.0 + - -0.693381505 + - - -1.07503921 + - 0.0 + - -0.693381505 + - - 0.93687355 + - 0.0 + - 1.911523845 + - - -0.93687355 + - 0.0 + - 1.911523845 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index bdfd075a13..fbae699d07 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -92.42127742736709 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5293453771 + - 1.8020267375 + - 0.0159023319 + - - 0.0046609974 + - 0.4008569501 + - 0.2341986003 + - - -1.3146613794 + - 0.3714380588 + - -0.1844471559 + - - -1.9812121455 + - -0.838130501 + - 0.0981101538 + - - 0.7334978194 + - -0.5529421822 + - -0.5086363275 + - - 1.8752378757 + - -1.0459789219 + - 0.1409052582 + - - -0.0436172886 + - 2.5150320375 + - 0.6085039239 + - - 0.4350953965 + - 2.0562801141 + - -1.0398991528 + - - 1.5785743974 + - 1.8697219908 + - 0.3058787446 + - - 0.0639478809 + - 0.1176425669 + - 1.3028980637 + - - -3.0220567107 + - -0.7018290343 + - -0.1902451896 + - - -1.9352371782 + - -1.0691802199 + - 1.1704870275 + - - -1.5537065566 + - -1.6721845633 + - -0.4632776259 + - - 2.299082238 + - -1.82073556 + - -0.4961666686 + - - 2.6348220991 + - -0.269935574 + - 0.2964086754 + - - 1.6242115735 + - -1.4854243591 + - 1.1153820026 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index 0776805cdf..ade3438246 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.514524786276404 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0013038157 + - 0.0021159481 + - 1.761793126 + - - 0.0006316721 + - -0.000134231 + - 0.2485729978 + - - 1.6694200501 + - 0.0101735473 + - -0.360823928 + - - -0.8252159687 + - -1.4501453147 + - -0.360842818 + - - -0.8435673214 + - 1.4387530818 + - -0.3626693052 + - - 0.5114085414 + - 0.8925579707 + - 2.1231891585 + - - 0.5112205717 + - -0.8865579644 + - 2.1273718452 + - - -1.0294211712 + - 0.0028273455 + - 2.1209551234 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index dba42ab8e5..b10386482e 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.5841233788719 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9294902057 + - -0.2149804037 + - 6.43575e-05 + - - 0.6884678138 + - 0.1749068742 + - -0.0001239263 + - - -0.553877636 + - 0.56035139 + - -0.0002566317 + - - -1.7367019928 + - -0.3656686905 + - -4.15062e-05 + - - 2.4653328585 + - -0.3789816155 + - -0.9279976798 + - - 2.4644377649 + - -0.3810267691 + - 0.9282795795 + - - -0.7522725992 + - 1.6293506258 + - 0.001791463 + - - -1.4194618658 + - -1.40786518 + - -0.0018627272 + - - -2.3600786546 + - -0.1958016486 + - 0.8809606565 + - - -2.3622278474 + - -0.1933304326 + - -0.8790250509 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index c327b581c9..ef9e79d51c 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.733325219392 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5317635608 + - 0.0912561768 + - -0.2538538122 + - - 1.2314664802 + - 0.6992210245 + - 0.2539827515 + - - -0.0276569303 + - -0.0366845548 + - -0.2119702862 + - - -0.107435359 + - -1.437033863 + - 0.1969515717 + - - -1.2922858299 + - 0.6792189416 + - 0.2722929067 + - - -2.5454654807 + - 0.1335690527 + - -0.216645932 + - - 2.6751564253 + - -0.9248939544 + - 0.1204302663 + - - 3.3944097092 + - 0.6781393485 + - 0.0654784293 + - - 2.546299815 + - 0.0490595316 + - -1.3463568564 + - - 1.1667431446 + - 1.7421161389 + - -0.0734633391 + - - 1.2381240872 + - 0.7245690093 + - 1.3506908385 + - - -0.0433480313 + - -0.0332641872 + - -1.3097838183 + - - 0.0621089686 + - -1.5272192483 + - 1.1922561801 + - - 0.5783661557 + - -2.0055075671 + - -0.2790186668 + - - -1.2384984691 + - 1.737000846 + - 0.0007353638 + - - -1.3065093053 + - 0.6463681595 + - 1.3691783943 + - - -2.5204205576 + - -0.8738733682 + - -0.1070521152 + - - -2.6418497489 + - 0.3136894342 + - -1.2079435128 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index 13383eaaff..79eeb6a0dc 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -22,7 +22,96 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.19941223869041 + value: -11.199412238690403 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7591517821 + - -0.7093947364 + - 0.0041823028 + - - -0.475791147 + - 0.037526571 + - -0.3202810637 + - - -0.5258621597 + - 1.3823496671 + - 0.2351493219 + - - 0.7374774639 + - -0.674133859 + - 0.2649294948 + - - 1.9679746746 + - 0.0151895888 + - -0.1103317563 + - - -1.8914014531 + - -0.780786738 + - 1.0860520785 + - - -1.7475573244 + - -1.7169046357 + - -0.4181147628 + - - -2.6274267447 + - -0.1877959778 + - -0.4043342517 + - - -0.3503359671 + - 0.0440052276 + - -1.4180353212 + - - -1.202274049 + - 1.9547940653 + - -0.2511510314 + - - 0.3855224257 + - 1.8130589267 + - 0.1336656027 + - - 0.6505811146 + - -0.6445899301 + - 1.3546393069 + - - 0.7164093059 + - -1.7293842601 + - -0.0414901479 + - - 2.2120937215 + - -0.1806855676 + - -1.0722215033 + - - 2.7443941578 + - -0.2784737555 + - 0.4642826672 + 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 + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.480285737632109 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index 5d05f07068..7c0b265d88 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.95771189884992 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4919445903 + - -0.5735059796 + - 5.72064e-05 + - - -2.1543055498 + - 0.0708925611 + - -2.98736e-05 + - - 0.4919445903 + - 0.5735059796 + - 5.72064e-05 + - - 2.1543055498 + - -0.0708925611 + - -2.98736e-05 + - - -0.3792922051 + - -1.1911365239 + - 0.8878744364 + - - -0.3792194878 + - -1.1911947375 + - -0.8877098236 + - - 0.3792194878 + - 1.1911947375 + - -0.8877098236 + - - 0.3792922051 + - 1.1911365239 + - 0.8878744364 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index a0e932b2c4..31db7244b0 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -39,6 +39,40 @@ calculated_data: - C - C - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.3977092622405732 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -1.46619e-05 + - 1.8711651 + - - 0.0 + - 6.96557e-05 + - 0.59079681 + - - -0.0 + - -6.96557e-05 + - -0.59079681 + - - 0.0 + - 1.46619e-05 + - -1.8711651 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index 76939eb757..0fb32f0112 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.06094418128342 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6822831678 + - -0.3129277602 + - 0.5060994647 + - - 1.4418513888 + - 0.1706576127 + - -0.5417962953 + - - -0.6822831678 + - 0.3129277602 + - 0.5060994647 + - - -1.4418513888 + - -0.1706576127 + - -0.5417962953 + - - 0.6065575932 + - -1.3979145456 + - 0.3984865947 + - - 1.1973091633 + - -0.071509099 + - 1.4410832747 + - - -0.6065575932 + - 1.3979145456 + - 0.3984865947 + - - -1.1973091633 + - 0.071509099 + - 1.4410832747 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index 0e3732f895..3b7943ecec 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -82.74822750964371 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9635549585 + - -0.1131896266 + - 0.0003270733 + - - 1.7107041751 + - 0.5163772499 + - -0.0006105534 + - - 0.643964622 + - -0.3962011873 + - 2.06827e-05 + - - -0.6439863627 + - 0.3964372289 + - 0.000161795 + - - -1.710590339 + - -0.5163140228 + - -0.0004866643 + - - -2.9635827058 + - 0.1129578467 + - 0.0002496491 + - - 3.0968826642 + - -0.7427935365 + - -0.8893326744 + - - 3.0970076507 + - -0.7397964058 + - 0.8920809348 + - - 3.7232945536 + - 0.6673815679 + - -0.0011016262 + - - 0.6804650014 + - -1.0427204636 + - 0.8880942943 + - - 0.6798764494 + - -1.0432426542 + - -0.8876973149 + - - -0.6801374085 + - 1.0436100541 + - -0.8874490346 + - - -0.6805192986 + - 1.0427903578 + - 0.8883530289 + - - -3.7231429137 + - -0.6677995324 + - -0.0008407572 + - - -3.0972108863 + - 0.7398621761 + - 0.8917668879 + - - -3.0971295725 + - 0.7421770501 + - -0.8896511971 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index a73a0e0ceb..6a45b57aad 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -17,7 +17,71 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.506609565758002 + value: -4.506609565757999 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7714337509 + - -0.4371873794 + - 0.1049312569 + - - 0.6775351951 + - 0.9321772503 + - -0.3462462285 + - - -0.677468367 + - 0.9321649177 + - 0.3462818893 + - - -1.7714378723 + - -0.4371421802 + - -0.1049671343 + - - 1.1472113899 + - -1.3837635341 + - -0.6059425412 + - - 1.2267388105 + - 1.8319740492 + - -0.0591774666 + - - 0.5589390586 + - 0.953434616 + - -1.4294297769 + - - -0.558900708 + - 0.9533790046 + - 1.4294698217 + - - -1.2266683904 + - 1.8319650858 + - 0.0592207811 + - - -1.1476551867 + - -1.3837692761 + - 0.6062192541 + 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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.5533532959301475 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index 50f4efda71..1e4022e611 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.601312528319475 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.232480305 + - 0.0224941424 + - -0.0 + - - 0.1150679638 + - -0.0061676855 + - 0.0 + - - 1.3814085289 + - -0.1484646496 + - -0.0 + - - -1.7996246942 + - 0.0257706653 + - -0.92666166 + - - -1.7996246942 + - 0.0257706653 + - 0.92666166 + - - 2.0152722625 + - 0.7412878255 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index 9883391c16..4d992336ed 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -21,7 +21,91 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.06898619522799 + value: 58.068986195227964 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.3038269635 + - 0.0002118292 + - 2.55168e-05 + - - 1.6769028678 + - 0.000218066 + - -3.35169e-05 + - - 0.7233269727 + - -1.4500114968 + - -1.27647e-05 + - - -0.8480976411 + - -0.6968795433 + - -3.546e-06 + - - -2.0476255007 + - -1.3982962553 + - 4.4659e-06 + - - -3.2386966415 + - -0.6953999874 + - 1.2086e-05 + - - -3.2385558403 + - 0.6958318656 + - 1.20923e-05 + - - -2.0472153836 + - 1.3979063096 + - 4.5137e-06 + - - -0.8481670272 + - 0.695764288 + - -3.5698e-06 + - - 0.7226179893 + - 1.4500284459 + - -1.28204e-05 + - - -2.0471684167 + - -2.4813961491 + - 4.6337e-06 + - - -4.1775664574 + - -1.2346423756 + - 1.80939e-05 + - - -4.176823092 + - 1.2363339091 + - 1.83819e-05 + - - -2.0460618428 + - 2.4811757034 + - 4.8331e-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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.89762870714284 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index 9387180c33..912b5f4af7 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.357245883103122 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8352050224 + - -0.1108895889 + - -0.0 + - - 0.6094808443 + - 0.401339588 + - 0.0 + - - -0.609440151 + - -0.4012570896 + - -0.0 + - - -1.8352227199 + - 0.1108397157 + - 0.0 + - - 2.7152990913 + - 0.5196200985 + - 0.0 + - - 1.9975497507 + - -1.1836634734 + - -0.0 + - - 0.4773027583 + - 1.480576784 + - 0.0 + - - -0.4772583747 + - -1.4804949941 + - -0.0 + - - -2.7152324065 + - -0.5198106004 + - -0.0 + - - -1.9977987944 + - 1.1835764342 + - 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index 5cf86bfd7f..31c6776f1b 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -13,7 +13,51 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 111.53254379665123 + value: 111.5325437966512 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.6323e-06 + - 1.887696275 + - - -0.0 + - -2.6155e-06 + - 0.688508235 + - - -0.0 + - -2.21845e-05 + - -0.688507245 + - - 0.0 + - 4.7377e-06 + - -1.887696525 + - - 0.0 + - 1.31293e-05 + - 2.952445275 + - - 0.0 + - 5.54507e-05 + - -2.952449715 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 110.43672270925838 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index 36f9138b7f..789b009ff5 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -17,7 +17,71 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.25079266507209 + value: 26.250792665072076 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2957674099 + - 0.0001123749 + - 0.0001287476 + - - 0.6735404352 + - 0.0001363408 + - -2.19285e-05 + - - -0.2788970347 + - -1.4557799278 + - -0.084605388 + - - -1.875356962 + - -0.6999909147 + - 0.2935140517 + - - -1.8757478193 + - 0.6995325675 + - -0.2931143256 + - - -0.2793135196 + - 1.455869791 + - 0.0842561809 + - - -2.6583838597 + - -1.3181931644 + - -0.1462118212 + - - -2.0086753763 + - -0.6751645653 + - 1.3757341899 + - - -2.6588510569 + - 1.3173676488 + - 0.1470063126 + - - -2.0096133194 + - 0.6746863096 + - -1.3752681145 + 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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.685123574091765 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index 5571f3e764..c55c2c2331 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.65194915634966 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.988754609 + - -0.6483111724 + - 0.1921352785 + - - -1.0127263666 + - 0.500048449 + - -0.8163632094 + - - -0.0018134955 + - 1.3439648503 + - -0.0520069585 + - - 1.0167079933 + - 0.5641939475 + - 0.7694116524 + - - 2.0713041508 + - -0.563639116 + - -0.1822851493 + - - -2.5761275658 + - 0.2685931353 + - 0.9712816204 + - - -0.5003040595 + - -0.1384993555 + - -1.538494782 + - - -1.6879817713 + - 1.1398413149 + - -1.3837030642 + - - -0.5353145804 + - 2.0231358246 + - 0.6222663193 + - - 0.5263388047 + - 1.9709694924 + - -0.7769629023 + - - 0.5307400551 + - -0.0038015067 + - 1.5616148676 + - - 1.707931995 + - 1.2585038489 + - 1.2486711368 + - - 1.2009156667 + - -1.5767816213 + - -0.2685241708 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index 45a1130d92..03124b9178 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.82867309515264 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.3763032539 + - -1.3101718736 + - 0.0 + - - -1.2485413626 + - -0.3107097392 + - -0.0 + - - -0.9465245607 + - 0.9809557798 + - -0.0 + - - 0.3551107344 + - 1.2365401159 + - -0.0 + - - 1.3227438806 + - 0.3291482143 + - 0.0 + - - 0.8933473954 + - -0.9258535234 + - 0.0 + - - -2.3025397368 + - -0.5725562546 + - -0.0 + - - 0.6558958603 + - 2.2802993196 + - -0.0 + - - 1.6477308108 + - -1.7071290282 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index 5d55f59181..ca347460ac 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -112.81252429764244 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2328983256 + - -0.512724793 + - -0.2616844665 + - - 1.051623028 + - 0.8043867325 + - 0.1773990666 + - - -0.1723120443 + - 1.3239976909 + - -0.2614868078 + - - -1.2224548381 + - 0.5085384419 + - 0.1773284228 + - - -1.0607121194 + - -0.8112925589 + - -0.2613991559 + - - 0.1708155238 + - -1.3128908861 + - 0.1774095165 + - - 1.8448026348 + - 1.4111116736 + - -0.252080342 + - - 1.0913182383 + - 0.8346546412 + - 1.2804781302 + - - -1.2689916729 + - 0.5280728668 + - 1.2803215474 + - - -2.1443537989 + - 0.8913718456 + - -0.2531807995 + - - 0.1774762103 + - -1.3623514862 + - 1.2804830393 + - - 0.3008528105 + - -2.3029079832 + - -0.2522801692 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index 51ed16f22c..d8ec227260 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.088242126789044 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.5099109905 + - 0.5008440512 + - 0.3033476452 + - - -1.2360593752 + - 0.1658620706 + - -0.9446061305 + - - -0.3648248565 + - -1.0559318738 + - -0.6803767243 + - - 0.3651558047 + - -1.0698820261 + - 0.659320421 + - - 1.2370043131 + - 0.1458231322 + - 0.9485679752 + - - 2.5092693238 + - 0.5073210187 + - -0.2936090211 + - - -3.1712627244 + - -0.6566899693 + - 0.1786818035 + - - -1.7115698108 + - 0.0855649963 + - -1.9218719593 + - - -0.6330203316 + - 1.0759309231 + - -0.9688065571 + - - 0.3646403341 + - -1.1185364628 + - -1.4932189751 + - - -0.9816879534 + - -1.9572523712 + - -0.7472380636 + - - 0.9816958031 + - -1.9726143548 + - 0.7074337595 + - - -0.3641503069 + - -1.1489186294 + - 1.4708764243 + - - 0.6341918409 + - 1.0552722937 + - 0.9930517456 + - - 1.7137452778 + - 0.0444636031 + - 1.9232662583 + - - 3.1700292222 + - -0.6530889643 + - -0.195425671 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index 629b263117..43a3d8a057 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -73.04273879070243 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.7036820403 + - -2.21784e-05 + - 0.0 + - - 1.3609079497 + - -2.94003e-05 + - 0.0 + - - 0.6932571065 + - 1.2086873768 + - -0.0 + - - -0.6931690733 + - 1.2087124017 + - -0.0 + - - -1.3609079497 + - 2.94003e-05 + - -0.0 + - - -2.7036820403 + - 2.21784e-05 + - -0.0 + - - -0.6932571065 + - -1.2086873768 + - 0.0 + - - 0.6931690733 + - -1.2087124017 + - 0.0 + - - 1.2563329384 + - 2.1326569337 + - -0.0 + - - -1.2561779107 + - 2.1327247837 + - -0.0 + - - -1.2563329384 + - -2.1326569337 + - 0.0 + - - 1.2561779107 + - -2.1327247837 + - 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index 74b37164cb..36611aa6f7 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -99,13 +99,97 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -75.972756780667 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 9.52154e-05 + - -1.3752432655 + - -0.2906021927 + - - -1.1624043732 + - -0.733647315 + - 0.191429177 + - - -1.1624937775 + - 0.7335027156 + - -0.191418844 + - - -8.06329e-05 + - 1.3752690777 + - 0.2905954333 + - - 1.1624089943 + - 0.733637349 + - -0.1914410901 + - - 1.1625032822 + - -0.7335004167 + - 0.1914515414 + - - -1.2164020218 + - -0.8284682397 + - 1.285739301 + - - -2.0180733192 + - -1.2491506342 + - -0.2474663892 + - - -1.2164799292 + - 0.828246175 + - -1.285731594 + - - -2.0182525013 + - 1.2489036904 + - 0.2474166942 + - - 1.2162933576 + - 0.8283477582 + - -1.285760004 + - - 2.0180848642 + - 1.24918279 + - 0.2473642744 + - - 1.2164047638 + - -0.8282755318 + - 1.2857611606 + - - 2.0182233716 + - -1.2489465026 + - -0.2473940739 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.83533728799816 + value: -45.835337287998136 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index 3729d1d114..0ebec33e01 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.777184219424136 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8528543933 + - -0.5976533818 + - -0.0201881191 + - - 1.9211258762 + - 0.3310715706 + - 0.1283128514 + - - 0.5690544436 + - 0.3013224577 + - -0.5142125823 + - - -0.5690627599 + - 0.3013777137 + - 0.514313799 + - - -1.921037876 + - 0.3310059317 + - -0.1284006449 + - - -2.8528668096 + - -0.5976015331 + - 0.0201906953 + - - 2.6890234652 + - -1.4665285874 + - -0.6495899012 + - - 3.8125628037 + - -0.5252130516 + - 0.476911571 + - - 2.1256798397 + - 1.1849641335 + - 0.7719594795 + - - 0.4581502228 + - 1.1774667496 + - -1.1636135901 + - - 0.4820925289 + - -0.5794048704 + - -1.1560563934 + - - -0.4822529655 + - -0.5792717892 + - 1.1562784935 + - - -0.4583424732 + - 1.1776294152 + - 1.1635924263 + - - -2.1255054456 + - 1.1847186266 + - -0.772318658 + - - -3.8124905253 + - -0.5251399897 + - -0.4770873951 + - - -2.6893210565 + - -1.4663571895 + - 0.6498279708 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index 36ad31e898..acdf5e2e9c 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -15,7 +15,61 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 47.75566591601436 + value: 47.75566591601433 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.431338489 + - -1.0980001595 + - -0.0 + - - -1.1133270378 + - 0.0242831052 + - -0.0 + - - -0.3601249159 + - 1.1530948017 + - -0.0 + - - 0.8637751734 + - 0.6820599583 + - 0.0 + - - 0.8366227081 + - -0.6575736724 + - 0.0 + - - -2.1923518763 + - 0.0316599145 + - -0.0 + - - 1.7752915175 + - 1.2594142311 + - 0.0 + - - 1.5982564238 + - -1.3117793154 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.41364819725796 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index e0d2a83d20..2efd1df89f 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.98449136643952 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.9924762602 + - 0.5169629815 + - -0.0 + - - -0.1066511929 + - 1.2199842357 + - 0.0 + - - -1.1254387074 + - 0.3022639047 + - 0.0 + - - -0.6266033429 + - -0.965068951 + - 0.0 + - - 0.7362395633 + - -0.8146696071 + - -0.0 + - - 1.9959744899 + - 0.9145873933 + - -0.0 + - - -2.1602452794 + - 0.6070716086 + - 0.0 + - - -1.1014251104 + - -1.9315917277 + - 0.0 + - - 1.4159720477 + - -1.5522172851 + - -0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index 4463c945d3..61c0dd37cd 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -16,7 +16,66 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.30540616806597 + value: 44.30540616806594 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0035347628 + - 0.3982866838 + - -0.0 + - - -0.0679571967 + - 1.1937992872 + - -0.0 + - - -1.0961870049 + - 0.3646511539 + - -0.0 + - - -0.6804970174 + - -0.9802568895 + - 0.0 + - - 0.6896535801 + - -0.9124006428 + - 0.0 + - - 1.917463437 + - 0.8117952431 + - -0.0 + - - -2.1008270611 + - 0.7592888923 + - -0.0 + - - -1.2901922132 + - -1.8679494763 + - 0.0 + - - 1.4466955281 + - -1.6796981857 + - 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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.94235811360287 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index b38003e10a..e29e48e25f 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.580029354050062 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9394374619 + - -1.496161021 + - 0.2504421376 + - - -0.7140764517 + - -0.1231900474 + - -0.3671863351 + - - -1.9056043364 + - 0.7977656373 + - -0.1360830376 + - - 0.7533840956 + - 0.7204711606 + - 0.2940708319 + - - 2.0706018911 + - -0.365335748 + - -0.2668048789 + - - -0.1039072594 + - -2.1721140164 + - 0.0637497141 + - - -1.0754453594 + - -1.4125653433 + - 1.3308180836 + - - -1.8354893762 + - -1.9566995287 + - -0.1743733485 + - - -0.5556487345 + - -0.2322944465 + - -1.4446851181 + - - -2.0686655565 + - 0.9603657932 + - 0.9321393354 + - - -1.7568827844 + - 1.7692714453 + - -0.6092501039 + - - -2.811838515 + - 0.3499606843 + - -0.5492680161 + - - 3.0101483711 + - 0.1359901061 + - -0.0371266395 + - - 2.0577239132 + - -1.32665378 + - 0.2459364976 + - - 2.0169579252 + - -0.5212724101 + - -1.3452810311 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index a0d5683b64..f7baa4b420 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.559831304774054 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2149968173 + - 1.554142574 + - 0.0146465545 + - - 0.2395418884 + - 0.4324075629 + - 0.342357558 + - - 0.9661585933 + - -1.2056863577 + - 0.0062052574 + - - -1.1153030815 + - 0.6371798412 + - -0.3359789777 + - - -2.2073204493 + - -0.3182940549 + - 0.1194700541 + - - 2.1709719262 + - 1.4069447965 + - 0.5166738147 + - - 1.4021108791 + - 1.6025698431 + - -1.0613374618 + - - 0.8046264307 + - 2.51855585 + - 0.3254838333 + - - 0.0852875786 + - 0.4029095453 + - 1.4261758211 + - - 1.1637475436 + - -1.0187156261 + - -1.3059473648 + - - -0.9796524313 + - 0.5636455469 + - -1.4207321031 + - - -1.428177073 + - 1.6685111779 + - -0.138442911 + - - -2.3830588275 + - -0.2282528008 + - 1.1945384965 + - - -1.9374878303 + - -1.3542668264 + - -0.0892220476 + - - -3.148396739 + - -0.1035353222 + - -0.3894453297 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index b45fe03631..da37fc9133 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.30777144184822 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0581818792 + - 1.98114e-05 + - -9.60632e-05 + - - -0.5992377095 + - -4.68508e-05 + - -8.41408e-05 + - - 0.5992222305 + - -3.96725e-05 + - -8.30208e-05 + - - 2.058180251 + - 2.04593e-05 + - -0.0001046569 + - - -2.4471142414 + - -0.8740727673 + - -0.5248007708 + - - -2.446788428 + - 0.8922486851 + - -0.493600992 + - - -2.4465013539 + - -0.0180003297 + - 1.0194745642 + - - 2.4470873126 + - -0.8643217696 + - -0.5407392682 + - - 2.4465036624 + - -0.0367077644 + - 1.0189599154 + - - 2.4469156915 + - 0.9011314616 + - -0.4770861585 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index e3ce9c09b8..d7397bda97 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -51,6 +51,50 @@ calculated_data: - C - C - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 128.6307351947544 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 7.00281e-05 + - -5.00437e-05 + - 3.1258322216 + - - -3.19528e-05 + - 0.0002368923 + - 1.9760789416 + - - -7.93931e-05 + - 5.57158e-05 + - 0.5996834416 + - - -2.7116e-05 + - -0.0002975016 + - -0.5996807084 + - - 1.43881e-05 + - -0.0002606127 + - -1.9760795784 + - - 3.6321e-05 + - 0.0002776204 + - -3.1258340184 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index 26a9ab291c..1bd0209fa2 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.54600505586265 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3267423473 + - 1.4529158632 + - -0.0060512499 + - - 0.2675961881 + - 0.4314826607 + - 0.3551403135 + - - 0.8726694702 + - -1.2162378302 + - -0.0698718462 + - - -1.0662168794 + - 0.6927739424 + - -0.3263833053 + - - -2.1966764637 + - -0.2211716719 + - 0.1200967363 + - - 1.5001821852 + - 1.4633904751 + - -1.0835199121 + - - 2.2706824044 + - 1.2356762555 + - 0.4924248778 + - - 0.9957053693 + - 2.4483838894 + - 0.2998151525 + - - 0.1300148927 + - 0.3965684405 + - 1.4372379642 + - - -0.924675294 + - 0.623473984 + - -1.4090679644 + - - -1.329444571 + - 1.7344686976 + - -0.1122037399 + - - -2.3599172059 + - -0.1469462283 + - 1.1981143585 + - - -3.1297154756 + - 0.0480018233 + - -0.3769231723 + - - -1.9768844526 + - -1.2629789909 + - -0.114871146 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index ef0fc73f25..58d54dcd27 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -69,13 +69,72 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.77654691509477 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3988270749 + - -0.2922259877 + - -0.0645393056 + - - 0.1001079116 + - 0.8916729039 + - 0.2837561698 + - - -1.2075747208 + - 0.4485773797 + - -0.3357735223 + - - -1.6875811404 + - -0.7548532684 + - 0.2058609491 + - - 0.4256794016 + - 1.8495450188 + - -0.118588501 + - - 0.017950677 + - 0.9534128272 + - 1.367398666 + - - -1.9614492757 + - 1.2096815305 + - -0.119790851 + - - -1.0956446889 + - 0.3841224292 + - -1.4252026895 + - - -1.021146409 + - -1.4315955699 + - 0.0585680926 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.40016279404096 + value: -49.40016279404095 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index 2641dc60c5..5a30f18c23 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -64,6 +64,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.090417473726634 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.23038056 + - -0.2718139558 + - 0.0115038053 + - - -0.0102995933 + - 0.5347578794 + - -0.0282393925 + - - -1.1872244325 + - -0.2533436504 + - -0.046144042 + - - 1.2670986328 + - -1.2183937383 + - -0.5128981306 + - - 2.1448072896 + - 0.1351751298 + - 0.4221645055 + - - -0.0544913375 + - 1.1336285195 + - -0.9480323865 + - - -0.0267273163 + - 1.2505613032 + - 0.8054953 + - - -1.1533776085 + - -0.8518855522 + - 0.70283657 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index 1c21dfe31e..c9063d0f06 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -105,13 +105,102 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.96430392198261 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6344497334 + - -1.4407915606 + - -0.0996525952 + - - -0.4178066649 + - 0.0084379312 + - 0.3159582209 + - - 0.6934166459 + - 0.5897787127 + - -0.3432718145 + - - 1.9429257681 + - 0.1172183001 + - 0.0809662704 + - - -1.6160685384 + - 0.8762365346 + - -0.0140374573 + - - -0.7792213359 + - -1.5014978324 + - -1.1806901178 + - - 0.2115152371 + - -2.0744002264 + - 0.1702022625 + - - -1.5205568819 + - -1.8482020072 + - 0.3904915515 + - - -0.2348980321 + - 0.0445754034 + - 1.4019282501 + - - 2.0503144303 + - 0.1916107976 + - 1.1718763343 + - - 2.7011192438 + - 0.7435127518 + - -0.3880031735 + - - 2.123121686 + - -0.9232897814 + - -0.2145062864 + - - -2.5102298229 + - 0.508341443 + - 0.4917580561 + - - -1.7991283137 + - 0.8680205482 + - -1.0905747921 + - - -1.4369743662 + - 1.9064919702 + - 0.2942857983 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.11640019876997 + value: -40.116400198769966 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index 23a49a6027..652430708b 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -25,7 +25,111 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.780592000289268 + value: -27.780592000289253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.989143342 + - -1.3469815989 + - 0.0777796384 + - - 1.4529565149 + - -0.0552638533 + - -0.5263262179 + - - 0.560482717 + - 0.7671784629 + - 0.4051161917 + - - 0.1347930962 + - 2.0710349401 + - -0.2605670771 + - - -0.6422135023 + - -0.0147850456 + - 0.9434122397 + - - -1.8230726564 + - -0.6355305313 + - -0.2890133436 + - - 1.1928582292 + - -2.0639232888 + - 0.2922060656 + - - 2.5195952855 + - -1.1565830024 + - 1.0144826122 + - - 2.6871079608 + - -1.8363727753 + - -0.6033841672 + - - 0.9002233409 + - -0.2744041275 + - -1.4460628319 + - - 2.2940974644 + - 0.5756508634 + - -0.828567992 + - - 1.157801573 + - 1.0185339607 + - 1.2922341026 + - - -0.44586185 + - 2.6958297733 + - 0.4220461743 + - - -0.4827974814 + - 1.8742798448 + - -1.1396185356 + - - 1.0059120299 + - 2.6456529483 + - -0.5815213042 + - - -1.2433705508 + - 0.6350056314 + - 1.5825321953 + - - -0.3227292883 + - -0.8507144019 + - 1.5651248635 + - - -1.0646472171 + - -1.6215643568 + - -0.7817463342 + 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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.863949097489225 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 0ded8611a7..f4ea5972ce 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -23,7 +23,101 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.918670658182634 + value: -21.91867065818262 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7195635031 + - -0.7844798037 + - 0.0054699393 + - - -0.4606295285 + - 0.00417652 + - -0.3402284621 + - - -0.5870766256 + - 1.4565186049 + - 0.106366128 + - - 0.76998334 + - -0.6797904505 + - 0.2694837901 + - - 2.0723523111 + - -0.1192963748 + - -0.0524841252 + - - -1.6509597385 + - -1.8181701345 + - -0.3413948594 + - - -2.6069332925 + - -0.3379422546 + - -0.447726797 + - - -1.8776993187 + - -0.8073566333 + - 1.0879951683 + - - -0.3366597259 + - -0.0090636616 + - -1.4313508995 + - - -1.4641845468 + - 1.9304119155 + - -0.3390595485 + - - -0.6933814278 + - 1.5193999142 + - 1.1941104459 + - - 0.2837988055 + - 2.0494311278 + - -0.1809793082 + - - 0.7743214261 + - -1.7307113328 + - -0.0366316968 + - - 0.6674962171 + - -0.6839659427 + - 1.360776172 + - - 2.1703209305 + - 0.8193523157 + - 0.308787144 + - - 2.2111323963 + - -0.0748599142 + - -1.0536853169 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.924723079036525 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index 4ee2ce24d5..cf434912c5 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.292629564380075 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0082100051 + - -1.4572323427 + - -0.0950550098 + - - -0.8779932714 + - -0.0003945355 + - 0.3338298638 + - - -2.1557332144 + - 0.774983667 + - 0.0194721404 + - - 0.3107273866 + - 0.6934727952 + - -0.3311808173 + - - 1.9529572965 + - 0.0713501915 + - 0.1166712065 + - - -1.8848596111 + - -1.9191300174 + - 0.3628534998 + - - -1.1227788179 + - -1.5342116017 + - -1.1811106717 + - - -0.1366913613 + - -2.0445079844 + - 0.1982917524 + - - -0.711316317 + - 0.0261632593 + - 1.4160302249 + - - -3.019694712 + - 0.320510172 + - 0.5081135842 + - - -2.0882774213 + - 1.8120894911 + - 0.3556187226 + - - -2.351876345 + - 0.7841984991 + - -1.0568207765 + - - 0.3369888037 + - 1.7448138201 + - -0.0360918852 + - - 0.2069315082 + - 0.6747422982 + - -1.4187824384 + - - 1.9115121547 + - -1.0712485047 + - -0.5772383789 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index 4e09ddddb1..89b1e3788b 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -67.58411702406514 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.693057773 + - 0.8023111953 + - 0.0076244868 + - - -0.4475481034 + - -0.0068018314 + - -0.3380273506 + - - -0.5720166627 + - -1.4525326201 + - 0.129407323 + - - 0.784393379 + - 0.6588150783 + - 0.2524756666 + - - 1.9395829517 + - -0.0363240551 + - -0.1802483016 + - - -1.625291472 + - 1.8273510617 + - -0.3642651539 + - - -2.5849572366 + - 0.3487632822 + - -0.4283930366 + - - -1.8432474288 + - 0.8474054574 + - 1.0905005081 + - - -0.3186558651 + - -0.0041786227 + - -1.4263056766 + - - 0.3240324125 + - -2.0221047452 + - -0.1161396658 + - - -0.714427003 + - -1.4963589366 + - 1.2138372551 + - - -1.4296086076 + - -1.9408984096 + - -0.3381706906 + - - 0.7107612495 + - 0.6468370786 + - 1.3503022031 + - - 0.8225329219 + - 1.7086032436 + - -0.0681991484 + - - 2.7115723759 + - 0.3644220987 + - 0.2199390636 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index cf2d43c325..0c048bee0b 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -25,7 +25,111 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.139238202508576 + value: -19.13923820250856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4710695904 + - -1.5161031276 + - -0.2044134356 + - - -0.4304807186 + - -0.0063868704 + - 0.0287903431 + - - -0.4906273968 + - 0.2226145737 + - 1.4719527107 + - - -1.6451110501 + - 0.6516091555 + - -0.6150801922 + - - 0.8483764437 + - 0.5883752981 + - -0.5931613849 + - - 2.0523419514 + - 0.0417126523 + - 0.0216842352 + - - -1.3996579038 + - -1.9284261006 + - 0.1912487806 + - - 0.3536839534 + - -2.0125505349 + - 0.312006194 + - - -0.4061993652 + - -1.7551126397 + - -1.269400044 + - - 0.4067451548 + - -0.0302092865 + - 1.8726088539 + - - -0.621379625 + - 1.2099726845 + - 1.6598665315 + - - -1.6317395001 + - 1.7348883547 + - -0.4621312104 + - - -2.5626167362 + - 0.2590540316 + - -0.1744706471 + - - -1.6714654679 + - 0.4661700853 + - -1.6910097875 + - - 0.8176917685 + - 0.4480730441 + - -1.6838604124 + - - 0.8399749407 + - 1.6673313813 + - -0.4114746579 + - - 2.2866533713 + - -0.8611878643 + - -0.3671570866 + - - 2.8460170199 + - 0.6467395292 + - -0.1284971184 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.530577249485344 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index 3db73586e6..8b08e97747 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -25,7 +25,111 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.260639212403532 + value: -29.260639212403518 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7965391071 + - 0.9365892622 + - 1.2570849005 + - - 0.6630309559 + - 0.0808283104 + - -4.74771e-05 + - - -0.9161619547 + - -0.850262984 + - 0.0003823634 + - - -2.1660116672 + - 0.4408149392 + - 0.0001771481 + - - 1.7398545083 + - -1.0047861101 + - -0.0058404259 + - - 0.7908191554 + - 0.9447499824 + - -1.2521803017 + - - 1.7716239631 + - 1.4320956002 + - 1.2681893205 + - - 0.0350887489 + - 1.7173908727 + - 1.2995680817 + - - 0.7109582593 + - 0.3261822694 + - 2.1571227238 + - - -3.1265971677 + - -0.0737430272 + - 0.0046774669 + - - -2.1158173843 + - 1.0605073914 + - -0.894746492 + - - -2.1106882235 + - 1.0662549311 + - 0.8907886059 + - - 2.7295686078 + - -0.5415081662 + - -0.0018231418 + - - 1.6602813889 + - -1.6445865706 + - 0.8751417154 + - - 1.6622645016 + - -1.6336691185 + - -0.8947483775 + - - 0.0332299478 + - 1.7298391453 + - -1.2820745473 + - - 1.7683824979 + - 1.4351926681 + - -1.2676764254 + - - 0.6949037781 + - 0.3410734445 + - -2.1556998071 + 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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.20610087604721 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index 1bd3d6f35c..4d60110e44 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.77829155623186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1280307435 + - -0.8393166628 + - -1.4519935909 + - - -0.2429591837 + - -0.3866813949 + - 0.0035170478 + - - -0.9401831326 + - 1.3122294466 + - -0.0678419444 + - - -1.2047291697 + - -1.3048362489 + - 0.7540257776 + - - 1.1238199531 + - -0.3987939534 + - 0.708014929 + - - 2.2409096022 + - 0.3876744485 + - 0.038018372 + - - 0.476045356 + - -0.1532944186 + - -2.0467669119 + - - 0.3406648921 + - -1.825911128 + - -1.493287736 + - - -1.1133300833 + - -0.9098892635 + - -1.915533825 + - - -1.0752550895 + - 1.4872743786 + - 1.2530379819 + - - -0.8321507034 + - -2.3333865922 + - 0.7343494328 + - - -2.1959133937 + - -1.2877467161 + - 0.2999157165 + - - -1.3037529393 + - -1.0060827479 + - 1.7999633752 + - - 1.4270173813 + - -1.4484797554 + - 0.801928477 + - - 0.9829854624 + - -0.0343016181 + - 1.7305349097 + - - 1.9519698501 + - 1.4281402795 + - -0.1186847389 + - - 2.5132961375 + - -0.0372989613 + - -0.9296907958 + - - 3.1372904999 + - 0.3770282664 + - 0.6602100112 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index f11da641d2..571104b7ed 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.118168998123924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2487749959 + - -0.8004896158 + - 0.3539920677 + - - 3.34145e-05 + - -0.0044964851 + - -0.0171466764 + - - -0.000112738 + - 0.1599034169 + - -1.4748362079 + - - -0.0026132072 + - 1.3396968576 + - 0.7211388514 + - - 1.2516967432 + - -0.7958742096 + - 0.3542922164 + - - -1.2533080318 + - -1.7607893454 + - -0.1634120413 + - - -2.1543645261 + - -0.2576328622 + - 0.0687295299 + - - -1.2938129215 + - -0.9805296407 + - 1.4300741603 + - - -0.8147629217 + - 0.6844078512 + - -1.7704430923 + - - 0.8126288636 + - 0.6874408708 + - -1.7702970117 + - - -0.8876624973 + - 1.9245552698 + - 0.4564777574 + - - 0.8802625135 + - 1.9279645397 + - 0.4567922021 + - - -0.00257858 + - 1.2039915241 + - 1.8057255617 + - - 1.2599307541 + - -1.7561552578 + - -0.1631319704 + - - 2.1553964123 + - -0.2497494473 + - 0.0693116424 + - - 1.2970083733 + - -0.9758467027 + - 1.4303679628 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index 95ab4461f5..764ca645c2 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.380490896689196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8392619263 + - 0.7190244059 + - 1.2548131127 + - - 0.3425358414 + - 0.0057164017 + - 3.6648e-05 + - - -1.4923787305 + - -0.0733272538 + - 0.000170826 + - - 0.8390314725 + - 0.7192819905 + - -1.2546733173 + - - 0.807704365 + - -1.4502193177 + - -0.0002773677 + - - 0.5028503619 + - 1.7577307658 + - 1.2778200597 + - - 0.474908895 + - 0.2255824458 + - 2.1564425549 + - - 1.9331461711 + - 0.7208916552 + - 1.2777003141 + - - -1.7142254349 + - 1.2472270086 + - -0.0013647727 + - - 0.4746134861 + - 0.2259022404 + - -2.156307432 + - - 0.5024688188 + - 1.7579322583 + - -1.2775347617 + - - 1.9329100726 + - 0.7212715798 + - -1.2777320907 + - - 0.4503454641 + - -1.9796838819 + - 0.8848624109 + - - 1.8997541754 + - -1.4870822619 + - -0.000492554 + - - 0.4500860464 + - -1.9793566319 + - -0.8855213988 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index af139f37ca..8786d624a6 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.4994859738834 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9936446445 + - 0.0371986686 + - 5.07409e-05 + - - 0.5492410727 + - 0.0176212973 + - -9.64144e-05 + - - -0.1906250689 + - 1.1049069825 + - -3.18112e-05 + - - -1.4064016459 + - 0.5921693545 + - 5.2064e-05 + - - -1.395355551 + - -0.7511007232 + - 2.40253e-05 + - - -0.1419313904 + - -1.0954328773 + - -1.82764e-05 + - - 2.3509322763 + - 0.5485608179 + - 0.8916563217 + - - 2.3508507662 + - 0.5525646304 + - -0.8892580964 + - - 2.3300663702 + - -0.995800988 + - -0.002223698 + - - -2.3046108415 + - 1.1865046466 + - 6.59805e-05 + isotopes: + - 12 + - 14 + - 14 + - 12 + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - N + - C + - N + - N + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index 82abd9efb6..13c60d4698 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -67.06451238123319 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.391160937 + - -1.1899950736 + - 0.3077292044 + - - 0.6135646178 + - 0.1148818824 + - 0.4510264599 + - - 1.3062260073 + - 1.264100131 + - -0.2796110332 + - - -0.786443173 + - -0.0628351878 + - -0.1238254986 + - - -1.8133852964 + - 0.2171939563 + - 0.7207738982 + - - -0.9733483272 + - -0.4278398164 + - -1.2652356848 + - - 0.9088906224 + - -2.0050352995 + - 0.8508339664 + - - 1.4495070298 + - -1.4748256981 + - -0.743605794 + - - 2.4052887081 + - -1.074797398 + - 0.6949462674 + - - 0.53467997 + - 0.3672281612 + - 1.513985033 + - - 0.759769608 + - 2.2022429034 + - -0.1630364367 + - - 1.371611688 + - 1.0421322591 + - -1.3459093556 + - - 2.3168637694 + - 1.4081622261 + - 0.1069369611 + - - -1.6601303225 + - 0.5385541315 + - 1.6568069589 + - - -2.7530477155 + - 0.1417890392 + - 0.373595796 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index 37f003afb0..7530ebb893 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.72936967919711 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.264558655 + - 0.1058117142 + - -9.19308e-05 + - - 0.7736101956 + - 0.218665173 + - -4.8632e-06 + - - -0.2296163759 + - -1.1757519326 + - 8.78878e-05 + - - -1.6611795777 + - -0.2432700611 + - -0.0001712882 + - - -1.3845687342 + - 1.0857297665 + - 1.41833e-05 + - - 0.013736082 + - 1.3483823696 + - 9.92699e-05 + - - 2.7096672719 + - 1.1007055104 + - 0.000287435 + - - 2.6283151684 + - -0.4249238966 + - -0.8821636732 + - - 2.6283567044 + - -0.4256290652 + - 0.8815348061 + - - -2.6260815324 + - -0.7256577406 + - -0.000306418 + - - -2.1459941295 + - 1.8535929766 + - 1.75076e-05 + - - 0.4426588065 + - 2.3420293644 + - 0.0001519115 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index 8d8e8cb316..8a6846bbb2 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.430217233080068 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0860281071 + - 1.2641393403 + - -0.110942399 + - - 0.3996697346 + - 5.67995e-05 + - 0.3877595576 + - - 1.0854883245 + - -1.2644372174 + - -0.1106383337 + - - -1.3848837185 + - 0.0002966172 + - 0.0180514113 + - - 0.6005010198 + - 2.1586002325 + - 0.2785395085 + - - 1.0598810465 + - 1.3129293596 + - -1.2026300329 + - - 2.1346810054 + - 1.2752915734 + - 0.1983115822 + - - 0.4114590148 + - 0.0002034716 + - 1.4815206826 + - - 0.5996049798 + - -2.1585791089 + - 0.2791295992 + - - 1.0592225931 + - -1.3135463324 + - -1.2023159137 + - - 2.1341595545 + - -1.2759710248 + - 0.198524087 + - - -1.2684867152 + - -0.0022275806 + - -1.3169750426 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index 9a06ca2f4a..ad998fa65a 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -87,13 +87,87 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.01004538363767 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1844590732 + - -0.7875511658 + - 0.1020940185 + - - 0.0022862181 + - 0.0424756626 + - -0.3619483744 + - - -0.0596151793 + - 1.3629132465 + - 0.1628008291 + - - 1.3262463084 + - -0.5391036172 + - 0.0889147335 + - - -1.1999873963 + - -0.8469603652 + - 1.1926273951 + - - -2.1275631217 + - -0.3459564146 + - -0.2309575808 + - - -1.1339497181 + - -1.8009604884 + - -0.3016446835 + - - -0.0057836379 + - 0.0893920513 + - -1.460734084 + - - -0.8968826135 + - 1.755051564 + - -0.0910116719 + - - 1.4656938233 + - -1.5420276616 + - -0.3184317865 + - - 1.3598889759 + - -0.5973835165 + - 1.1789804022 + - - 2.1510644024 + - 0.0906135813 + - -0.2455968893 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.14778091141663 + value: -45.147780911416625 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propynylidyne.yml b/input/reference_sets/main/2-Propynylidyne.yml index dbf6344840..b837e526e1 100644 --- a/input/reference_sets/main/2-Propynylidyne.yml +++ b/input/reference_sets/main/2-Propynylidyne.yml @@ -40,6 +40,40 @@ calculated_data: - C - C - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 172.44155155187138 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.144581585 + - -0.0010512799 + - -0.0 + - - -0.0897443785 + - 0.000177615 + - 0.0 + - - -1.4232952085 + - 0.0001959904 + - 0.0 + - - 2.2107480119 + - 0.0040660473 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + symbols: + - C + - C + - C + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index 32cc2c6572..0c302c1435 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -25,7 +25,111 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.025161141696067 + value: -31.025161141696064 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.8172704796 + - -1.5230990123 + - 0.1940983798 + - - -0.7964163976 + - -0.005516518 + - 0.0112210488 + - - -0.8763479488 + - 0.6835427701 + - 1.3733709936 + - - -1.9967169383 + - 0.4163675257 + - -0.8428656677 + - - 0.4674644495 + - 0.4328739092 + - -0.7483445086 + - - 2.0739464297 + - 0.0789696238 + - 0.0148705105 + - - -1.7574294571 + - -1.8414441761 + - 0.6499963851 + - - -0.0062544438 + - -1.8563771036 + - 0.8443354249 + - - -0.7232130476 + - -2.0388654921 + - -0.7658870725 + - - -0.8938394389 + - 1.7712816127 + - 1.2636627307 + - - -1.7868376277 + - 0.3865502368 + - 1.8990422258 + - - -0.0226908375 + - 0.4215640862 + - 2.000515693 + - - -2.0086307931 + - 1.4977106007 + - -1.0022051115 + - - -2.9339535082 + - 0.1412293434 + - -0.3539079443 + - - -1.9769211021 + - -0.0684994125 + - -1.8223173482 + - - 0.4608013209 + - 1.5192945907 + - -0.8652099021 + - - 0.4651016182 + - 0.0089820964 + - -1.7542296585 + - - 2.1164483292 + - -1.2299524121 + - -0.2566050663 + 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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.03297796941496 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index 67fa09dc38..0b54432bd8 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -78.35419782744316 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8875929413 + - -0.5587441147 + - 0.0009602072 + - - 0.6930790553 + - 0.3453852045 + - -0.0012592161 + - - 0.7508681379 + - 1.5475142537 + - -0.0004319495 + - - -0.6929754239 + - -0.3450870489 + - -0.0013261695 + - - -0.750426451 + - -1.5472350576 + - -0.0004184586 + - - -1.8879771608 + - 0.5583856624 + - 0.000967324 + - - 1.8578386069 + - -1.2145720656 + - -0.8708738106 + - - 2.7974371707 + - 0.0363067152 + - -0.0002787222 + - - 1.8576756553 + - -1.2097258647 + - 0.8764897587 + - - -2.7974109743 + - -0.0373351553 + - -0.0002237168 + - - -1.858564636 + - 1.2092977979 + - 0.8765543867 + - - -1.8588257887 + - 1.214156784 + - -0.8709175034 + 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: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index c6e5350dc9..73d502d307 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.21709880823371 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0569503993 + - -1.2568039838 + - 0.1996139944 + - - -1.3781064083 + - -0.5726767507 + - -0.1663590891 + - - -1.1660764433 + - 0.9009768552 + - 0.0571964382 + - - 0.1065951467 + - 1.2732378163 + - 0.0778157829 + - - 1.2632468131 + - -0.0347021275 + - -0.0852678253 + - - 0.141159703 + - -2.1472948072 + - -0.3938845534 + - - -0.0415084271 + - -1.5286124129 + - 1.256305573 + - - -2.1997385059 + - -0.9763082713 + - 0.4285395364 + - - -1.6286701967 + - -0.7480584486 + - -1.2196035003 + - - -1.9896628559 + - 1.6000948062 + - 0.1232632519 + - - 0.4736998988 + - 2.2870095514 + - 0.160062138 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index 59c4313ddd..8a72eb2b70 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -27,7 +27,121 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.37090973772975 + value: -40.37090973772974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9830866908 + - -1.1917823455 + - 0.8414303357 + - - -0.7035505794 + - -0.3165949187 + - -0.3787512082 + - - -1.8008143181 + - 0.732919005 + - -0.5408142206 + - - 0.7036847315 + - 0.3166533041 + - -0.3787664339 + - - 1.8008286067 + - -0.7329987882 + - -0.540736044 + - - 0.983039471 + - 1.1918729364 + - 0.8414067877 + - - -1.9482547387 + - -1.6925081221 + - 0.7400967473 + - - -0.2259778106 + - -1.9661118223 + - 0.9776286352 + - - -1.0213262925 + - -0.5971503101 + - 1.7575942988 + - - -0.741855138 + - -0.9637850452 + - -1.2637281441 + - - -1.8647405335 + - 1.3839227855 + - 0.3346367043 + - - -2.7771389056 + - 0.258571565 + - -0.6624888988 + - - -1.623776146 + - 1.3636932995 + - -1.4151294956 + - - 0.7420067464 + - 0.9637757042 + - -1.2637936577 + - - 1.8643969828 + - -1.384137613 + - 0.3346453623 + - - 2.7772810851 + - -0.258887489 + - -0.6622038203 + - - 1.6237381026 + - -1.3636801373 + - -1.4151196322 + - - 1.0208360124 + - 0.5971890059 + - 1.7575525529 + - - 0.2259093755 + - 1.9662312782 + - 0.9773249875 + - - 1.9482939347 + - 1.6924617421 + - 0.7403690597 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 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 + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.21043832520737 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index 0f6c9ac36b..5700d635f3 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -18,7 +18,76 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.732981527987395 + value: 19.73298152798738 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0062916737 + - -1.3393771121 + - 0.0001252526 + - - -1.237519737 + - 0.0001174007 + - -8.65774e-05 + - - -0.0060080972 + - 1.3393693931 + - 0.000124168 + - - 1.3290944702 + - 0.6608271619 + - -6.15839e-05 + - - 1.328934291 + - -0.6610194884 + - -6.39228e-05 + - - -0.1369722074 + - -1.969592628 + - -0.882351711 + - - -0.1368605825 + - -1.9692784036 + - 0.8828466307 + - - -0.1364553052 + - 1.969193326 + - 0.8828891801 + - - -0.1365628655 + - 1.9695035811 + - -0.8824010314 + - - 2.236572984 + - 1.2538352363 + - -0.0001669338 + - - 2.2362198262 + - -1.2543392495 + - -0.0001743806 + 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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.736512295564495 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index 62cb29593f..793708f15a 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -117,13 +117,112 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.583062391346683 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4338429037 + - 1.1713476726 + - 0.1736558175 + - - 0.9812291494 + - 0.9908691627 + - -0.233570899 + - - 0.6067888124 + - -0.7689945038 + - -0.3882905739 + - - 0.7372454481 + - -1.358819414 + - 0.96464896 + - - -1.1778599249 + - -0.6200739162 + - -0.730413332 + - - -1.9453227549 + - 0.0018354709 + - 0.38579309 + - - -2.6944330274 + - 1.0868024024 + - 0.2619420195 + - - 2.6570913658 + - 2.2302514063 + - 0.3097611415 + - - 3.1145090873 + - 0.7751281796 + - -0.582286248 + - - 2.6299956597 + - 0.6570496514 + - 1.1148569906 + - - 0.7686285269 + - 1.4462120587 + - -1.2047997748 + - - 0.2999487244 + - 1.408951686 + - 0.509677307 + - - -1.4870921368 + - -1.6559175849 + - -0.8906522831 + - - -1.2871561831 + - -0.0788444487 + - -1.6731702022 + - - -1.8524335872 + - -0.4913701825 + - 1.348421264 + - - -2.80088285 + - 1.6016540947 + - -0.6875860813 + - - -3.2339312654 + - 1.4966677586 + - 1.1067952128 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.943976331910196 + value: 24.94397633191019 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index 07eaca2d10..1b9e51deef 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.90783229607653 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.4071367361 + - -1.4228013873 + - -0.3042134064 + - - -1.160658859 + - -0.0372891199 + - 0.2867884347 + - - -2.4815451949 + - 0.6851961584 + - 0.5349295724 + - - -0.2535149535 + - 0.8195531094 + - -0.5979063192 + - - 1.1151273136 + - 0.2323850503 + - -0.9215696576 + - - 2.2063710626 + - -0.0436850176 + - 0.5018471524 + - - -2.0835994594 + - -2.0009932308 + - 0.3284652889 + - - -0.4857939522 + - -2.0004768283 + - -0.4057738592 + - - -1.86406976 + - -1.3480372178 + - -1.2958252765 + - - -0.6621321243 + - -0.159153943 + - 1.2551243814 + - - -3.123239775 + - 0.1135425726 + - 1.2085801844 + - - -3.0282681711 + - 0.8278310842 + - -0.4020624823 + - - -2.3201528772 + - 1.6693713374 + - 0.9801854904 + - - -0.7674433955 + - 1.006466332 + - -1.5497258561 + - - -0.1139290948 + - 1.7941068802 + - -0.1208490389 + - - 1.0340975162 + - -0.6965236881 + - -1.4863110365 + - - 1.6741821704 + - 0.9277852823 + - -1.5496967074 + - - 1.5647825016 + - -1.0972211648 + - 1.0201627302 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index b6388e6e62..84fe30b476 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.545326993419735 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1571845077 + - 1.6127757231 + - 0.4256734317 + - - 0.4441786776 + - 0.275856146 + - 0.5830941105 + - - 1.3407010175 + - -1.0576709522 + - -0.2815888282 + - - -1.0594970343 + - 0.3463714897 + - 0.2583692496 + - - -1.3565689735 + - 0.6522947069 + - -1.2063318687 + - - -1.7986265922 + - -0.9086742363 + - 0.7092268836 + - - 1.1971080661 + - 1.9262249604 + - -0.6194571864 + - - 0.6348808936 + - 2.3912592856 + - 0.988254963 + - - 2.1817982162 + - 1.5507920211 + - 0.7917515733 + - - 0.5315700459 + - -0.0327291533 + - 1.6294974211 + - - 1.420898489 + - -0.4604056092 + - -1.4771263655 + - - -1.4361909192 + - 1.1869803451 + - 0.8555303845 + - - -1.047081292 + - -0.1751925904 + - -1.84933567 + - - -2.4288282144 + - 0.7953307715 + - -1.3525087328 + - - -0.8571529997 + - 1.5596070188 + - -1.551422546 + - - -2.8736125125 + - -0.8008289551 + - 0.5513561401 + - - -1.6345455147 + - -1.1080762698 + - 1.7710490205 + - - -1.4600840498 + - -1.7819695664 + - 0.1476414099 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index ac897a856e..8045352aa5 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -23,7 +23,101 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.51778285954604 + value: -61.51778285954601 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9424284918 + - -0.5142092837 + - 0.4516412548 + - - 0.7466780817 + - 0.2549891992 + - -0.0556581925 + - - -0.6238018904 + - -0.229535013 + - 0.3998539862 + - - -1.0805598491 + - -1.3465863594 + - -0.5468224707 + - - -1.6336191983 + - 0.9080722039 + - 0.4438702815 + - - 0.8722526416 + - 1.2006491642 + - -0.7932170168 + - - 2.8284649585 + - -0.2544488534 + - -0.1234290114 + - - 1.7693026816 + - -1.5912780282 + - 0.4162966223 + - - 2.1070961753 + - -0.2499177925 + - 1.4999863778 + - - -0.5072701536 + - -0.6597236791 + - 1.4009085763 + - - -0.3701559544 + - -2.174836719 + - -0.5838556277 + - - -2.0415326569 + - -1.7469773438 + - -0.219913766 + - - -1.2007180273 + - -0.9571032887 + - -1.5599231624 + - - -1.7394845409 + - 1.3622104534 + - -0.5417695081 + - - -1.3208548764 + - 1.6916658789 + - 1.1355532263 + - - -2.6096225524 + - 0.5388315764 + - 0.7645732518 + 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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.31498362975777 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index b621598f41..d70b4b7204 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.421315158528333 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5761392349 + - -0.0245474514 + - 0.000345981 + - - 1.2633977451 + - 0.7419606669 + - -0.0003887561 + - - 7.52155e-05 + - -0.0835062771 + - -0.0001033537 + - - -1.2633927932 + - 0.7418121722 + - 0.0001485274 + - - -2.5762501755 + - -0.0245802838 + - 8.90254e-05 + - - 0.0001438618 + - -1.4109492867 + - -0.0001473997 + - - 2.666980307 + - -0.6609513278 + - -0.8822208669 + - - 3.4213397429 + - 0.6654575592 + - 2.39659e-05 + - - 2.6666259664 + - -0.6597701188 + - 0.883803331 + - - 1.2297265348 + - 1.4087613808 + - 0.8692910415 + - - 1.2300232501 + - 1.4076072591 + - -0.8709697788 + - - -1.2300215014 + - 1.4082367441 + - -0.8698352141 + - - -1.2299070284 + - 1.4078749563 + - 0.8704065471 + - - -2.6671897782 + - -0.6602685691 + - -0.8829899929 + - - -2.6671678212 + - -0.660456538 + - 0.8830334624 + - - -3.4213320277 + - 0.6655977707 + - 0.0001795574 + - - 0.9199061424 + - -1.9816284221 + - -0.0003295693 + - - -0.9196623173 + - -1.981597935 + - -5.6629e-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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index 01c0991954..6c6ee3540c 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.601129814739405 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1207178867 + - 0.024958059 + - 1.45017e-05 + - - 0.6312230962 + - 0.0269086088 + - -3.00728e-05 + - - -0.0299120925 + - -1.0957940666 + - -1.2788e-05 + - - -1.3636678818 + - -0.7620618919 + - -6.8134e-06 + - - -1.4760382128 + - 0.5649367195 + - 4.15295e-05 + - - -0.2572697239 + - 1.1406788707 + - -2.45641e-05 + - - 2.5069699739 + - 0.5390747908 + - -0.8813611726 + - - 2.5069034122 + - 0.5362624227 + - 0.8830632572 + - - 2.4900806999 + - -0.9990150216 + - -0.0015561366 + - - -2.4812615923 + - 0.9560449752 + - 6.1372e-05 + - - -0.0157630677 + - 2.1897928861 + - -7.16626e-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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index d166e08667..c673ac84ab 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.69655614055067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4627313553 + - -0.1928696789 + - -1.187e-06 + - - 0.9737833297 + - -0.0257637747 + - 6.4049e-06 + - - 0.0756687835 + - -1.0493778713 + - 6.1038e-06 + - - -1.5397462659 + - -0.4964152666 + - -3.0385e-06 + - - -1.0399937767 + - 1.1337961074 + - 3.1836e-06 + - - 0.3144058597 + - 1.2400101869 + - 2.3545e-06 + - - 2.7412287997 + - -1.2468015114 + - 4.01027e-05 + - - 2.9092045372 + - 0.2731762162 + - 0.8809930147 + - - 2.9091722364 + - 0.2730895808 + - -0.8810581365 + - - 0.2884524731 + - -2.1079475369 + - -6.4123e-06 + - - -1.7693374665 + - 1.9288817193 + - 4.4079e-06 + - - 0.8376463652 + - 2.1874759818 + - -2.55185e-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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index aac8110440..349989772e 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.85273600323575 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5149379445 + - -1.2201459927 + - 0.2915371833 + - - -0.8618100421 + - -1.0291839525 + - -0.3201032367 + - - -1.4404004711 + - 0.3120048724 + - 0.1253089582 + - - -0.3691255485 + - 1.3627143981 + - 0.0625107132 + - - 0.9150684539 + - 1.0525571687 + - -0.0811761532 + - - 1.4222330389 + - -0.2029803759 + - -0.1146523053 + - - 0.446841738 + - -1.2059529309 + - 1.3867980235 + - - 0.9697251472 + - -2.1615447421 + - -0.0155512307 + - - -0.7665016607 + - -1.0510928205 + - -1.409213519 + - - -1.5089008662 + - -1.8602634527 + - -0.0320269671 + - - -2.277560356 + - 0.5936600833 + - -0.5187782307 + - - -1.8490868905 + - 0.2353003331 + - 1.1388229899 + - - -0.6391602811 + - 2.4103727004 + - 0.0949158733 + - - 1.6947568376 + - 1.7956848721 + - -0.1962132864 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index 5fb3b0ebb6..990b7a059f 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -17,7 +17,71 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.6871386768568 + value: -44.687138676856776 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2090624292 + - -0.1868860654 + - -0.0 + - - 1.0445761379 + - -0.0063665984 + - -0.0 + - - 0.0535258917 + - 1.1490933808 + - 0.0 + - - 0.042476911 + - -0.9601853837 + - -0.0 + - - -0.9493274511 + - 0.0298906544 + - 0.0 + - - -2.2491862919 + - -0.1564473742 + - 0.0 + - - 0.0871797191 + - 1.7681277478 + - -0.89465859 + - - 0.0871797191 + - 1.7681277478 + - 0.89465859 + - - -2.9136626021 + - 0.6953835118 + - 0.0 + - - -2.6705412777 + - -1.15208779 + - -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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.53045569672215 class: ThermoData xyz_dict: coords: @@ -81,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.805667837189889 + value: -6.805667837189885 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index 558c96d3b1..90085aabe7 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -18,7 +18,76 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.467559566661844 + value: 26.46755956666183 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4292134426 + - -0.1651450898 + - -3.87315e-05 + - - 0.9418844201 + - -0.0361486039 + - 4.84663e-05 + - - 0.0447057133 + - -1.0578214728 + - 6.93831e-05 + - - -1.5489284989 + - -0.4462437334 + - -3.73534e-05 + - - -0.9127045093 + - 1.1422106342 + - 2.39283e-05 + - - 0.3780920857 + - 1.2171900043 + - 1.65165e-05 + - - 2.734764315 + - -1.2110968065 + - 0.0006954443 + - - 2.8516103514 + - 0.3226231196 + - 0.8798501214 + - - 2.8513816952 + - 0.3212792618 + - -0.8807905063 + - - 0.2441399903 + - -2.1176021976 + - 0.0001006361 + - - -1.5642793685 + - 2.0057935211 + - 8.0672e-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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.485611482373095 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index 7566cc4405..c8df01c2e2 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -69,6 +69,65 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.88658731139726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.2200330668 + - -0.1498690388 + - -0.0 + - - 2.077479025 + - -0.0431930806 + - -0.0 + - - 0.6475202474 + - 0.0462946495 + - 0.0 + - - -0.179019214 + - -1.0372276749 + - -0.0 + - - -1.7929230305 + - -0.5117839387 + - -0.0 + - - -1.250010329 + - 1.1155905689 + - 0.0 + - - 0.0324805992 + - 1.270001114 + - 0.0 + - - 0.0948785884 + - -2.0798244128 + - -0.0 + - - -1.9515241396 + - 1.9386561288 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index 172831ae63..649de9095a 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.034616461796933 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1479635888 + - 0.00694993 + - 0.0001667361 + - - 0.6665893577 + - 0.1071845821 + - -0.0001805776 + - - -0.018520115 + - 1.1684952557 + - 0.0002941615 + - - -1.4242952203 + - 0.7674496504 + - -0.0003280724 + - - -1.3893211947 + - -0.7732258671 + - 0.0003843711 + - - 0.0127854688 + - -1.0824933976 + - -0.0003856356 + - - 2.4849693386 + - -0.5367589029 + - -0.8835325863 + - - 2.5810792894 + - 1.003279471 + - 0.0059701246 + - - 2.4832638953 + - -0.5473653967 + - 0.8778864073 + - - -1.9255671183 + - 1.1754104903 + - 0.8795218648 + - - -1.9245834211 + - 1.1744522927 + - -0.8811731443 + - - -1.8391149458 + - -1.220246643 + - -0.8870240395 + - - -1.8383091725 + - -1.2184406939 + - 0.8891225844 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index 68886b89d8..9462e30f2b 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.722447140581732 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.093718046 + - 0.0146036993 + - 3.681e-05 + - - 0.6139022681 + - 0.1109241793 + - -7.02024e-05 + - - -0.2575248476 + - 1.1474411613 + - -2.03e-08 + - - -1.5235797886 + - 0.510835229 + - -1.17951e-05 + - - -1.4162822965 + - -0.7842732312 + - 9.9625e-05 + - - -0.0652423585 + - -1.0412887275 + - -8.02768e-05 + - - 2.4428228056 + - -0.5261711323 + - -0.8808332313 + - - 2.443164883 + - -0.5208206337 + - 0.8840528628 + - - 2.5335621987 + - 1.0099428337 + - -0.0029700863 + - - -0.0343680019 + - 2.2002873045 + - -3.73252e-05 + - - -2.508361009 + - 0.9541584518 + - 3.8663e-06 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index ddbcf86b59..692fbed3ac 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.54675402689111 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1632503666 + - -0.1473969737 + - -5.3728e-06 + - - -0.2334486309 + - 0.3961990463 + - -0.0001057652 + - - -1.2269933654 + - -0.2764507431 + - 2.62519e-05 + - - 1.6968359768 + - 0.2242332883 + - 0.878732707 + - - 1.6976799483 + - 0.2257478284 + - -0.8775723392 + - - 1.1537068309 + - -1.2356874367 + - -0.0008875873 + - - -0.3110862468 + - 1.5044998295 + - 0.0001840325 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index 2b0d33b15e..7dacfd44ad 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.436583943754806 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8297398157 + - -0.0962778957 + - 6.0306e-06 + - - 0.4165244896 + - 0.3733252047 + - -9.5287e-06 + - - -0.5317319194 + - -0.4624506892 + - -1.27714e-05 + - - -1.7688294384 + - 0.1657049082 + - 8.204e-06 + - - 2.357237673 + - 0.2791914828 + - 0.8799519844 + - - 2.3573859454 + - 0.2796055687 + - -0.8796710157 + - - 1.8679608678 + - -1.1845274314 + - -0.0002435399 + - - 0.199336271 + - 1.4428082947 + - -1.28787e-05 + - - -2.3867476468 + - -0.5678462103 + - 2.0206e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index 34e420fbd0..951cedd63d 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -63,6 +63,60 @@ calculated_data: - H - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -102.93656668197234 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3884951546 + - -0.1211809853 + - -0.0001875551 + - - -0.0901439889 + - 0.1243376887 + - -0.0006665999 + - - -0.6266852041 + - 1.1973870504 + - 9.65259e-05 + - - 1.915406938 + - 0.8282310798 + - -0.0154156531 + - - 1.6650396405 + - -0.6893263266 + - 0.8886171031 + - - 1.6628655554 + - -0.718991629 + - -0.8697700418 + - - -0.787179245 + - -1.0286037773 + - -6.30711e-05 + - - -1.7225035354 + - -0.7891195296 + - 0.0014258829 + 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: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index eadd561005..549a6076c2 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -17,7 +17,71 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -51.01826504797822 + value: -51.01826504797819 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2831419315 + - -0.6106857976 + - 0.0002520818 + - - 1.1495e-05 + - 0.1860586629 + - 8.59506e-05 + - - 6.94038e-05 + - 1.3911346092 + - -7.8893e-06 + - - -1.2831973682 + - -0.6105850499 + - -0.0001940715 + - - 2.1401102536 + - 0.058806261 + - 0.0130967293 + - - 1.316069906 + - -1.2700468976 + - 0.8707295026 + - - 1.3268613264 + - -1.2478255732 + - -0.8863089816 + - - -1.3171420643 + - -1.2676346072 + - -0.8724085733 + - - -2.1401332691 + - 0.0589978547 + - -0.0105807178 + - - -1.3260577333 + - -1.2501008036 + - 0.8846713899 + 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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.52520463151637 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index 749b55df20..4c825c5c36 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -14,7 +14,56 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.21226091487431 + value: -58.21226091487428 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3181785109 + - -0.9882923626 + - 4.82284e-05 + - - 0.4658275573 + - 0.2411499086 + - 0.0001385059 + - - 0.8224306271 + - 1.3643563236 + - -3.2262e-05 + - - -1.283804525 + - -0.1501919418 + - -7.6036e-06 + - - 1.0890839905 + - -1.5877094399 + - -0.8813000066 + - - 2.366944445 + - -0.6996823768 + - 0.0027502635 + - - 1.085167064 + - -1.5913410368 + - 0.877816695 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.06961799603548 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index 8db53b4fca..33d4a4b811 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.5167385747833286 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1645478546 + - -0.0978039132 + - 1.6205e-06 + - - -0.2464166694 + - 0.4294584331 + - 3.2204e-06 + - - -1.2551207899 + - -0.1730735406 + - -6.66e-07 + - - 1.6776664723 + - 0.292212242 + - -0.8792086891 + - - 1.1767594465 + - -1.1899293048 + - 9.93766e-05 + - - 1.6777532892 + - 0.2923782683 + - 0.8790855949 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index 11a5116799..22452e3a96 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -39,6 +39,40 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.27060321255672 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-10 + - 3.3573e-06 + - 0.59728529 + - - -1.0e-10 + - -3.3573e-06 + - -0.59728529 + - - -2.0e-10 + - -7.2376e-06 + - 1.66234813 + - - 2.0e-10 + - 7.2376e-06 + - -1.66234813 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index 16cac2004c..f9689439c5 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -171,6 +171,150 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.573945763848165 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7120673275 + - -1.5773373058 + - 0.3675764999 + - - -1.1875589954 + - -0.2384572006 + - 0.9438298147 + - - -0.0386408904 + - 0.4181228762 + - 1.7180960116 + - - 1.1494248948 + - 0.6566702089 + - 0.7783946314 + - - 1.6192114054 + - -0.6840681905 + - 0.202157253 + - - 0.4735741807 + - -1.3421866747 + - -0.5755471599 + - - 0.0385482159 + - -0.4175540236 + - -1.7183346773 + - - -0.4352124647 + - 0.9237866036 + - -1.1462148964 + - - -1.6194638765 + - 0.6831773498 + - -0.2024298861 + - - 0.7122192398 + - 1.5771030888 + - -0.3669133956 + - - -1.5298093472 + - -2.0650073901 + - -0.1730581682 + - - -0.4187061889 + - -2.2517427624 + - 1.1788026167 + - - -2.0332124672 + - -0.4087464886 + - 1.6166080711 + - - 0.2650518885 + - -0.2211904459 + - 2.5534690589 + - - -0.3715614944 + - 1.3685351871 + - 2.147872922 + - - 1.9675392341 + - 1.124166832 + - 1.3341427256 + - - 2.4789283961 + - -0.5275734805 + - -0.4576836224 + - - 1.9528708859 + - -1.3437376291 + - 1.0097993877 + - - 0.8110828102 + - -2.2988451733 + - -0.984998498 + - - 0.8731796578 + - -0.2564005898 + - -2.408494997 + - - -0.7664909317 + - -0.8846800266 + - -2.2949050492 + - - -0.7451463819 + - 1.5816911552 + - -1.963455084 + - - -2.4518804568 + - 0.2336612549 + - -0.7536690471 + - - -1.9795541291 + - 1.6367947952 + - 0.1971864619 + - - 1.5565588165 + - 1.7722193137 + - -1.0361451377 + - - 0.3909434152 + - 2.5453150557 + - 0.0308431883 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index c55098425c..25949af3a1 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.20144310130007 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2993501465 + - -0.0001002252 + - 0.0003336566 + - - 1.0695e-06 + - 0.0001608789 + - 0.0001186689 + - - -1.2993474882 + - 0.0004345681 + - -8.64613e-05 + - - 1.8566024482 + - -0.9292745122 + - 0.0125831286 + - - 1.856958201 + - 0.9288235428 + - -0.0144939369 + - - -1.856926347 + - 0.0122781878 + - 0.9289004751 + - - -1.8566566693 + - -0.014798549 + - -0.9291848521 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index 26f151e509..9953e8a05c 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -64,13 +64,67 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.619917566799536 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.22024596 + - 0.0 + - 0.1962700039 + - - 0.0 + - 0.0 + - -0.4442857761 + - - -1.22024596 + - 0.0 + - 0.1962700039 + - - 1.28099662 + - 0.0 + - 1.2784465039 + - - 2.14922591 + - 0.0 + - -0.3575832861 + - - 0.0 + - 0.0 + - -1.5312518261 + - - -2.14922591 + - 0.0 + - -0.3575832861 + - - -1.28099662 + - 0.0 + - 1.2784465039 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.07581753370926 + value: 58.07581753370925 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index ffb933dbc4..14098fe243 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -34,6 +34,35 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.608674061242624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1409978133 + - - -0.80515649 + - -0.0 + - -0.4934923467 + - - 0.80515649 + - 0.0 + - -0.4934923467 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index c9c7112d5a..93b14d96ca 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -14,7 +14,51 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.86944983918192 + value: 36.869449839181904 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7249708324 + - 0.0773358414 + - -0.0 + - - 0.6527963986 + - -0.0926035743 + - 0.0 + - - -1.2397230908 + - -0.1163558646 + - 0.93084326 + - - -1.2397230908 + - -0.1163558646 + - -0.93084326 + - - 1.129848193 + - 0.2084608504 + - -0.83352476 + - - 1.129848193 + - 0.2084608504 + - 0.83352476 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.2442216112306 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index 6464a3ce24..3cd68c0a6a 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -13,7 +13,51 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 180.13448939937877 + value: 180.13448939937868 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6713621076 + - - 0.0 + - 0.0 + - -0.5974517224 + - - 0.94316587 + - 0.0 + - 1.2084692976 + - - -0.94316587 + - 0.0 + - 1.2084692976 + - - -0.86445652 + - 0.0 + - -1.1314745924 + - - 0.86445652 + - 0.0 + - -1.1314745924 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 180.2435266551937 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index e9ae66a0ae..a6a7150a8c 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -39,6 +39,40 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.17973715688471 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.93065e-05 + - -6.492e-07 + - 0.1103127162 + - - 0.940465557 + - 0.0513489798 + - -0.2574859598 + - - -0.4259242293 + - -0.8400024357 + - -0.2573567913 + - - -0.5148864735 + - 0.7886580005 + - -0.2573462626 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index 89c32d1281..096aed257e 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -12,7 +12,46 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 151.97242317484364 + value: 151.97242317484356 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.70604e-05 + - 4.37248e-05 + - 1.27815e-05 + - - 0.5561872891 + - 0.2552025532 + - 0.8189119507 + - - 0.5702839794 + - 0.09775726 + - -0.8428579928 + - - -0.3129269857 + - -0.9692112643 + - 0.089131432 + - - -0.8133548601 + - 0.6159453778 + - -0.0652748606 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 152.1112088869441 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index 9c2a6acec7..7267421db8 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.501411578487858 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.3225295368 + - 7.23013e-05 + - 0.0721494935 + - - -0.9321824182 + - 0.0003726232 + - 0.009963316 + - - -0.2199229183 + - -1.199310656 + - 0.0062726171 + - - 1.1641410477 + - -1.1943403856 + - -0.0037659274 + - - 1.8699907512 + - -0.0003281351 + - -0.0088422031 + - - 1.1646659013 + - 1.1940447358 + - -0.003737173 + - - -0.2194782749 + - 1.1998581251 + - 0.0063214817 + - - -2.7674315889 + - 0.8341315055 + - -0.27136837 + - - -2.7665383802 + - -0.8354177786 + - -0.2691874573 + - - -0.7593592325 + - -2.1406292858 + - 0.0150527088 + - - 1.6962733185 + - -2.1386453213 + - -0.0076447249 + - - 2.9525386718 + - -0.000873005 + - -0.0169443103 + - - 1.6975129706 + - 2.1378733313 + - -0.0075104564 + - - -0.7585735347 + - 2.1412766003 + - 0.0152834874 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 978448c1ec..f4837162d4 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -23,7 +23,101 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.948261597713453 + value: -14.948261597713445 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.7469631631 + - -0.3237177578 + - 0.0001708656 + - - 1.749069288 + - 0.6698205999 + - -0.0001544928 + - - 0.4523560106 + - 0.2742386032 + - -8.80642e-05 + - - 0.0378196666 + - -1.0522897529 + - -0.0001049214 + - - -1.3222176445 + - -1.343372456 + - -2.28312e-05 + - - -2.2666568285 + - -0.3341486693 + - 7.16755e-05 + - - -1.8419023976 + - 0.9904228028 + - 6.48262e-05 + - - -0.4959413103 + - 1.296445253 + - -1.81294e-05 + - - 3.6990031088 + - 0.2024959663 + - 0.0002682608 + - - 2.6855837862 + - -0.9542302388 + - 0.8930366154 + - - 2.6859260462 + - -0.9544772391 + - -0.8925456062 + - - 0.7542685898 + - -1.8620658652 + - -0.0001965829 + - - -1.6375729585 + - -2.3803706914 + - -3.19429e-05 + - - -3.3231826992 + - -0.5712804929 + - 0.0001496879 + - - -2.569521838 + - 1.7934717796 + - 0.0001364975 + - - -0.1495822954 + - 2.3224238451 + - -2.15135e-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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.588841268751494 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index 527a82f983..5f86e29748 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -10,7 +10,36 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.13660921719489 + value: 29.136609217194877 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.146159 + - - -0.79403645 + - -0.0 + - -0.5115565 + - - 0.79403645 + - 0.0 + - -0.5115565 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.57789571027342 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index 8763efaac3..5acec6528d 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.87989560710471 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2052903033 + - 0.2403171417 + - 0.0 + - - 1.3271180022 + - 1.3188298552 + - 0.0 + - - -0.0374919633 + - 1.0987001072 + - 0.0 + - - -0.5279579061 + - -0.204702455 + - -0.0 + - - 0.3525317873 + - -1.2794211655 + - -0.0 + - - 1.7209937339 + - -1.0587575172 + - -0.0 + - - -1.9866126101 + - -0.4616482774 + - -0.0 + - - -2.8337805557 + - 0.3919488096 + - 0.0 + - - 3.2745216371 + - 0.4165706924 + - 0.0 + - - 1.7140831081 + - 2.3305148201 + - 0.0 + - - -0.7423006771 + - 1.9214216442 + - 0.0 + - - -0.0394521982 + - -2.291515109 + - -0.0 + - - 2.4072404027 + - -1.8966165715 + - -0.0 + - - -2.2670759105 + - -1.5358720878 + - -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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index c5a48da2ec..32fe14f0d8 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.047272242004148 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.4821336279 + - -1.3007359181 + - -0.0 + - - -0.8854946357 + - -1.067950395 + - -0.0 + - - -1.367735398 + - 0.2328105706 + - -0.0 + - - -0.4821336279 + - 1.3007359181 + - 0.0 + - - 0.8854946357 + - 1.067950395 + - 0.0 + - - 1.367735398 + - -0.2328105706 + - 0.0 + - - 0.8589226296 + - -2.3166903943 + - 0.0 + - - -1.5767325039 + - -1.9024416061 + - -0.0 + - - -2.4360124041 + - 0.4148004633 + - -0.0 + - - -0.8589226296 + - 2.3166903943 + - -0.0 + - - 1.5767325039 + - 1.9024416061 + - 0.0 + - - 2.4360124041 + - -0.4148004633 + - 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index 68564eb07e..7e321da6b6 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -20,7 +20,86 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.322136453501088 + value: 27.322136453501074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2701826534 + - -0.0829807189 + - -4.34755e-05 + - - 0.5076467236 + - 0.0012060638 + - 1.2852e-05 + - - -0.192314853 + - 1.2029991948 + - -1.42521e-05 + - - -1.5780944198 + - 1.1990468505 + - -7.9034e-06 + - - -2.2794895681 + - 0.0034631783 + - -6.6198e-06 + - - -1.5806768739 + - -1.1942136403 + - 5.6683e-06 + - - -0.1958558058 + - -1.1995926252 + - 3.03303e-05 + - - 2.4963592543 + - 1.2343456504 + - 0.0005601928 + - - 0.3417594724 + - 2.1458355863 + - -4.97518e-05 + - - -2.1118353193 + - 2.1420106707 + - -1.42688e-05 + - - -3.3625049337 + - 0.0046685461 + - -1.1268e-05 + - - -2.1162165934 + - -2.1361527011 + - 1.33225e-05 + - - 0.342224448 + - -2.1404703806 + - 7.6929e-05 + 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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.757682854000254 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 1c37ca1e5c..aea23ae4c3 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -100,6 +100,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.471548518675576 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.827415604 + - -0.0003613156 + - 0.0 + - - 1.127206768 + - 1.204299337 + - 0.0 + - - -0.2501961297 + - 1.2108569449 + - 0.0 + - - -0.9875242537 + - 0.0003428008 + - 0.0 + - - -0.2507380606 + - -1.2103677121 + - 0.0 + - - 1.1265810974 + - -1.2045931878 + - 0.0 + - - -2.3886250109 + - 4.73596e-05 + - 0.0 + - - 2.9104318994 + - -0.0008874267 + - 0.0 + - - 1.6694727804 + - 2.1424365368 + - 0.0 + - - -0.7902930051 + - 2.1509583015 + - 0.0 + - - -0.7912358835 + - -2.1503097472 + - 0.0 + - - 1.668155599 + - -2.1431962577 + - 0.0 + - - -2.9453171013 + - -0.9277537077 + - 0.0 + - - -2.9459343758 + - 0.9274069408 + - 0.0 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index 1925d49156..12d794fe18 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.605719900894734 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8691564758 + - -0.000343825 + - 8.744e-07 + - - 1.1331159723 + - 1.190809944 + - 8.29e-08 + - - -0.2415474902 + - 1.2058865646 + - -9.28e-07 + - - -1.0354397111 + - 0.0003207409 + - 1.14e-07 + - - -0.2420532619 + - -1.2054261592 + - -9.265e-07 + - - 1.1325318433 + - -1.1910706289 + - 7.44e-08 + - - -2.4152751618 + - 3.69776e-05 + - -7.85e-08 + - - 2.9529933984 + - -0.0008424795 + - 1.7842e-06 + - - 1.6623688905 + - 2.1425794757 + - -1.719e-07 + - - -0.7638129406 + - 2.1596694994 + - -1.9323e-06 + - - -0.7647053918 + - -2.1590657295 + - -2.1096e-06 + - - 1.6611186063 + - -2.1432745349 + - -1.693e-07 + - - -2.9757410054 + - 0.9287681554 + - 3.4352e-06 + - - -2.9751535552 + - -0.9291160705 + - 3.8867e-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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index 0c9d71c167..fb86214123 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.12344540245262 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.322013232 + - -0.7374019756 + - 0.0 + - - 0.3154912319 + - -6.5602e-06 + - -1.12844309 + - - -0.3219851038 + - 0.7374170842 + - -0.0 + - - 0.3154912319 + - -6.5602e-06 + - 1.12844309 + - - -1.1505554956 + - -1.424496767 + - -0.0 + - - 1.4016145317 + - -3.13713e-05 + - -1.21474615 + - - -0.212036738 + - 2.0489e-06 + - -2.07673193 + - - -1.15050486 + - 1.4245434825 + - -0.0 + - - 1.4016145317 + - -3.13713e-05 + - 1.21474615 + - - -0.212036738 + - 2.0489e-06 + - 2.07673193 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monochloride.yml b/input/reference_sets/main/Bromine monochloride.yml index 69e4b34820..d4d20ca284 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.9085038458849499 + value: 0.9085038458849495 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index 687ce03a43..e83b89ff2d 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.08102137403576 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.996149806 + - 0.2141485539 + - 0.8433807423 + - - -1.5175954526 + - -0.1460012041 + - -0.5568776092 + - - -0.1512270444 + - -0.8195664169 + - -0.5594766802 + - - 0.9616194816 + - 0.1177185889 + - -0.1197165443 + - - 1.9887741092 + - -0.4693938232 + - 0.549475156 + - - 0.9538177558 + - 1.3044884827 + - -0.3683178912 + - - -1.3072534942 + - 0.9131025956 + - 1.3217018953 + - - -2.9787582765 + - 0.6875144313 + - 0.8139999435 + - - -2.0736500662 + - -0.673961216 + - 1.4766819378 + - - -1.4589464165 + - 0.7561429201 + - -1.1686542436 + - - -2.2374746285 + - -0.8138371799 + - -1.0373492812 + - - -0.1623132601 + - -1.7171503201 + - 0.0668306133 + - - 0.106025797 + - -1.145713835 + - -1.5722256378 + - - 2.0034367292 + - -1.4510012031 + - 0.7481531758 + - - 2.7770897342 + - 0.0969555775 + - 0.8072191821 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index 2ba8103abc..3a70ee8d04 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -10,7 +10,36 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -94.11239593122406 + value: -94.112395931224 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.18e-08 + - -0.0 + - -0.0 + - - -8.2e-09 + - 0.0 + - 1.15626398 + - - -8.2e-09 + - -0.0 + - -1.15626398 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -94.28758902673616 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index cd3ab3e561..eece2a5b90 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -33,6 +33,35 @@ calculated_data: - S - C - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.857137260721284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.9242e-06 + - 0.0 + - 1.5458886458 + - - -3.15958e-05 + - 0.0 + - -4.2e-09 + - - 5.9242e-06 + - 0.0 + - -1.5458886442 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index a40342c225..a5ae427f67 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -9,7 +9,31 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.58746503269327 + value: -27.587465032693256 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6419460286 + - - 0.0 + - 0.0 + - -0.4814595214 + isotopes: + - 12 + - 16 + symbols: + - C + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.056367483196905 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 0f72f52b55..3fb719705c 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -51,6 +51,50 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -146.67956439361785 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.08363806 + - 0.0 + - 0.6750416288 + - - 0.0 + - 0.0 + - -0.0977854513 + - - 0.0 + - 0.0 + - -1.2978092113 + - - -1.08363806 + - 0.0 + - 0.6750416287 + - - 1.84406399 + - 0.0 + - 0.0842601688 + - - -1.84406399 + - 0.0 + - 0.0842601687 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index 6831de9768..a1eaace9a9 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -33,6 +33,35 @@ calculated_data: - O - C - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.01736791747983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 3.3e-09 + - -1.6741648173 + - - 0.0 + - -7.6e-09 + - -0.5244541973 + - - 0.0 + - 1.2e-09 + - 1.0337527327 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index d62f8593e1..93f1e407f7 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - Cl - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.687437713186473 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5601724027 + - - 0.0 + - 0.0 + - -1.0581034273 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index 4a2b4683f2..cc426ccf86 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - Cl - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.666130941279548 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4984400064 + - - 0.0 + - 0.0 + - -1.0591850136 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index 11a568b307..72d81cc74f 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -33,6 +33,35 @@ calculated_data: - Cl - O - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.125944720174186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.39327597 + - -0.0 + - 0.1782404952 + - - 0.0 + - 0.0 + - -0.7575221048 + - - -1.39327597 + - -0.0 + - 0.1782404952 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index c95dfcdafe..b63ea7f4ba 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -39,6 +39,40 @@ calculated_data: - C - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.38180724114772 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 6.99e-08 + - -2.11838e-05 + - 1.8067784827 + - - -3.6e-08 + - 8.93596e-05 + - 0.6115966827 + - - 6.0e-10 + - -1.62582e-05 + - -1.0224119573 + - - -2.141e-07 + - -0.0001326654 + - 2.8707522827 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index 12c3300dd4..00bc6de0b9 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -15,7 +15,61 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.935350741288595 + value: -26.93535074128858 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6017947975 + - -0.3528338971 + - -2.53e-08 + - - 0.4740838456 + - 0.6535943535 + - 7.778e-07 + - - -1.1249729296 + - -0.15133988 + - -1.501e-07 + - - 2.5600190495 + - 0.1722641025 + - -0.000177926 + - - 1.5582196023 + - -0.98865141 + - 0.8846350766 + - - 1.5580093616 + - -0.9888710533 + - -0.8844650472 + - - 0.4965081654 + - 1.2867330378 + - 0.884959579 + - - 0.4965117657 + - 1.286740544 + - -0.8849536447 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.932593543248437 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index 0a415feb4b..2094dd97f9 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -45,6 +45,45 @@ calculated_data: - Cl - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.147512756566233 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0003271528 + - 0.0008400068 + - -0.4546315095 + - - -0.1607232603 + - -1.6680579769 + - 0.0835647192 + - - 1.526129506 + - 0.6948406555 + - 0.0837161737 + - - -1.3655339094 + - 0.9728887999 + - 0.0836739884 + - - 0.0002073658 + - 0.0005448244 + - -1.5384439255 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index 1f11820da2..d788fb3bf6 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -34,6 +34,35 @@ calculated_data: - Cl - C - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.329550257861788 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0166087015 + - -0.0558210623 + - -0.0 + - - -0.6915155608 + - 0.4424925355 + - 0.0 + - - -1.64165682 + - -0.2132496442 + - -0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index c8d746d43a..405de210f9 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.947140971732257 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1210193547 + - 1.6726e-06 + - -0.0001726113 + - - 0.6547408772 + - -9.639e-07 + - -1.46643e-05 + - - -1.4684281276 + - 0.8937464792 + - -0.5112538959 + - - -1.468466578 + - -0.8902706425 + - -0.5172632158 + - - -1.4675840787 + - -0.0034694866 + - 1.0298020732 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index ac87d30fc7..8a15e8ce6f 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -12,7 +12,41 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.10807917496764 + value: 27.108079174967624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1073621548 + - -0.0003215986 + - 0.0 + - - 0.580564903 + - 2.61527e-05 + - -0.0 + - - -1.6127152115 + - 0.0007424975 + - 0.95175391 + - - -1.6127152115 + - 0.0007424975 + - -0.95175391 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.206238864943842 class: ThermoData xyz_dict: coords: @@ -80,7 +114,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.69758455321711 + value: 26.697584553217105 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index 1a8dcad04c..51e0b68b92 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -34,6 +34,35 @@ calculated_data: - C - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 75.66877734206675 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1688470983 + - 0.176800003 + - -0.0 + - - -0.5026495827 + - -0.0111364174 + - 0.0 + - - 1.531960316 + - -0.8714809217 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index 2e3190b696..73b8119594 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -11,7 +11,41 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.634761432215264 + value: 30.63476143221525 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6620308732 + - -0.0643528164 + - 0.3794162941 + - - 0.5434517044 + - 0.4182219939 + - -0.8062585269 + - - -0.5434517044 + - -0.4182219939 + - -0.8062585269 + - - -1.6620308732 + - 0.0643528164 + - 0.3794162941 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.16125803632873 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index 6802011dbe..29b06ed414 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -45,13 +45,52 @@ calculated_data: - F - F - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -171.61136476434953 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.3495194094 + - 0.0001816039 + - -4.28641e-05 + - - -0.8075323213 + - -0.7575495591 + - -0.9839424006 + - - -0.8081200275 + - 1.2308760095 + - -0.1638873833 + - - -0.8078473275 + - -0.4736818231 + - 1.1477326494 + - - 1.406389032 + - 0.000124043 + - 6.65527e-05 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -161.28643812699053 + value: -161.2864381269905 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index f8dd4f873d..89938ca563 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -11,7 +11,36 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.924573059291717 + value: 30.924573059291713 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -9.466e-07 + - -1.2595732143 + - - 0.0 + - 2.2587e-06 + - -0.0380199643 + - - 0.0 + - -8.658e-07 + - 1.1306415357 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.61533661139683 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index cf41d025d6..ee19ecf316 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -39,6 +39,40 @@ calculated_data: - C - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.1434957013727294 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1088657602 + - 0.1085250118 + - 0.0 + - - -0.180030999 + - 0.0087281551 + - 0.0 + - - -1.3295549295 + - -0.0222102703 + - -0.0 + - - 1.5161444188 + - -0.7650971325 + - -0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index 5ca3bcd493..35f0868145 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -10,7 +10,36 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.7334067431040938 + value: 1.733406743104093 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -5.33957e-05 + - 1.1095845295 + - - 0.0 + - 0.0001680442 + - -0.1503530704 + - - -0.0 + - -7.53862e-05 + - -1.2977346205 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.3671437706067466 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index eeda24d85b..4cab17e76e 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - C - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.958968945345099 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6290567931 + - - 0.0 + - 0.0 + - -0.5391915369 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index 45087a562d..5d2a7d7473 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -33,6 +33,35 @@ calculated_data: - Cl - C - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.857777410173714 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -7.80164e-05 + - 0.9729985079 + - - 0.0 + - 0.0005340428 + - -0.6537639316 + - - -0.0 + - -0.0002682826 + - -1.8026272922 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen.yml b/input/reference_sets/main/Cyanogen.yml index 6f4dd73ef0..4a85024d36 100644 --- a/input/reference_sets/main/Cyanogen.yml +++ b/input/reference_sets/main/Cyanogen.yml @@ -11,7 +11,41 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 74.45906221140297 + value: 74.45906221140291 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.7447e-06 + - 3.1966e-06 + - 1.8402911523 + - - -6.9845e-06 + - -3.45787e-05 + - 0.6930843023 + - - -2.3354e-06 + - 6.43952e-05 + - -0.6930842377 + - - 3.2439e-06 + - -2.87536e-05 + - -1.8402912077 + isotopes: + - 14 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 73.88633787867275 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index 9263e5eed6..189f148cff 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.7325839098869285 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -1.0760787007 + - 0.12902061 + - - 1.0760787007 + - -0.0 + - -0.12902061 + - - 0.0 + - 1.0760787007 + - 0.12902061 + - - -1.0760787007 + - 0.0 + - -0.12902061 + - - -8.2801e-06 + - -1.3967985812 + - 1.17257608 + - - 1.22804e-05 + - -1.9627759108 + - -0.50540816 + - - 1.9627759108 + - 1.22804e-05 + - 0.50540816 + - - 1.3967985812 + - -8.2801e-06 + - -1.17257608 + - - -1.22804e-05 + - 1.9627759108 + - -0.50540816 + - - 8.2801e-06 + - 1.3967985812 + - 1.17257608 + - - -1.3967985812 + - 8.2801e-06 + - -1.17257608 + - - -1.9627759108 + - -1.22804e-05 + - 0.50540816 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index de4aa51f15..eb4bd4fa3a 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.83438623264942 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6989415673 + - -0.7785035226 + - -8.011e-06 + - - -0.694956868 + - 0.7819823912 + - 6.4029e-06 + - - 0.8119322041 + - 0.6636200561 + - -3.2716e-06 + - - 0.808467087 + - -0.6674905538 + - 1.43189e-05 + - - -1.1412529601 + - -1.235223236 + - -0.8878944636 + - - -1.1412770968 + - -1.2352338309 + - 0.8878623864 + - - -1.1349639186 + - 1.2405776695 + - -0.887987718 + - - -1.134977983 + - 1.240571899 + - 0.887996432 + - - 1.6005546655 + - 1.4062033648 + - -2.83807e-05 + - - 1.5929121578 + - -1.4145460912 + - -4.8914e-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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index faf69f2338..3eae023869 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.339944446553607 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.8791608487 + - 0.1048505012 + - 0.0978755546 + - - -0.5266876458 + - 0.0014919871 + - -0.3927743436 + - - 0.4694367402 + - -1.0787798669 + - 0.1037574013 + - - 1.5782716083 + - -0.0096402698 + - 0.025806916 + - - 0.4767799222 + - 1.0700126717 + - 0.0723384635 + - - -2.4638047111 + - -0.6358149658 + - -0.2650836274 + - - -1.9024141575 + - 0.0465624288 + - 1.1081308413 + - - -0.5645970122 + - -0.0134471721 + - -1.4855856978 + - - 0.580090389 + - -1.9930014481 + - -0.4812208877 + - - 0.2522838254 + - -1.3465379444 + - 1.1415494624 + - - 2.3302356783 + - -0.0003284455 + - 0.8138776118 + - - 2.0855219231 + - -0.0249714368 + - -0.9399741793 + - - 0.2614463773 + - 1.3664444688 + - 1.1024776595 + - - 0.5885598791 + - 1.9686338738 + - -0.5340706882 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index f4e41be555..768460b202 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.010858597033373 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.391985533 + - -1.4030910149 + - 0.2287963367 + - - -1.4113368714 + - -0.362174531 + - -0.228829113 + - - -1.0193417377 + - 1.0409687559 + - 0.2286491916 + - - 0.3920295154 + - 1.4031150758 + - -0.2287140788 + - - 1.4113708762 + - 0.3621474018 + - 0.2288739565 + - - 1.0193181152 + - -1.0409382693 + - -0.2287408911 + - - -0.4097707625 + - -1.4659890828 + - 1.3235405091 + - - -0.6684425255 + - -2.3931081227 + - -0.1435439994 + - - -1.4750938096 + - -0.3787560574 + - -1.3235484025 + - - -2.4067601437 + - -0.6172301239 + - 0.1442315091 + - - -1.7383993432 + - 1.7753913139 + - -0.1437340857 + - - -1.065331495 + - 1.0877386861 + - 1.3233547463 + - - 0.6684208515 + - 2.3931455299 + - 0.1436262405 + - - 0.4098259832 + - 1.465990008 + - -1.3234514413 + - - 2.4067982256 + - 0.6171823148 + - -0.1441675565 + - - 1.4750385376 + - 0.3785598358 + - 1.3235984546 + - - 1.7383884134 + - -1.7754868349 + - 0.1433542395 + - - 1.0649998795 + - -1.0876019767 + - -1.3234726251 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index cbc45ea9d2..bf0311dda7 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.61214519287027 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2770130767 + - -8.00018e-05 + - 0.3579884717 + - - -1.1493926402 + - -5.04821e-05 + - -0.0694670749 + - - -0.3898681808 + - 1.2780243499 + - -0.3549805769 + - - 1.0036060743 + - 1.2583919143 + - 0.2826146484 + - - 1.777379698 + - 0.0001528767 + - -0.0986424467 + - - 1.0038917021 + - -1.2582920319 + - 0.2825027345 + - - -0.389707818 + - -1.2781123351 + - -0.3548496188 + - - -0.2858203262 + - 1.3589157626 + - -1.4438193076 + - - -0.9884211392 + - 2.1220963685 + - -0.0132548558 + - - 0.8988579431 + - 1.3026127236 + - 1.3719169976 + - - 1.5549489348 + - 2.1536049564 + - -0.0131628847 + - - 1.9649812101 + - 0.0001893763 + - -1.1787982668 + - - 2.7552713422 + - 0.0002234511 + - 0.3884566328 + - - 0.8993579213 + - -1.3028218281 + - 1.3718094747 + - - 1.555371965 + - -2.1533438048 + - -0.0135472717 + - - -0.2858419014 + - -1.3592802254 + - -1.443697685 + - - -0.9880543488 + - -2.1222425161 + - -0.0128766013 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index 49c1b4cd2f..2998c49dd3 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.47110600399204 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0163699283 + - -1.2109538844 + - 1.24386e-05 + - - -1.1758561556 + - -0.2638011081 + - -9.1379e-06 + - - -0.719577104 + - 0.9945859973 + - 6.7459e-06 + - - 0.746251699 + - 0.9749058466 + - 6.7253e-06 + - - 1.1684597293 + - -0.2953656722 + - -9.1027e-06 + - - -0.025540764 + - -1.8677977466 + - -0.8773272281 + - - -0.0255408595 + - -1.8677808883 + - 0.8773673718 + - - -2.2112051802 + - -0.5751888353 + - -4.08061e-05 + - - -1.3230486956 + - 1.892518244 + - -2.2669e-06 + - - 1.3729955713 + - 1.8566840611 + - -2.4693e-06 + - - 2.1948904855 + - -0.6346619104 + - -4.06165e-05 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 8fea990f30..592542799d 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.970349869768912 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.6281014739 + - 1.33192e-05 + - 0.7439125328 + - - -0.8749440615 + - 0.000340475 + - -0.5087388749 + - - 0.0833035212 + - 1.1902941053 + - -0.5271561787 + - - 1.2488075579 + - 0.7729640148 + - 0.3849105703 + - - 1.247863695 + - -0.7737427026 + - 0.3852435739 + - - 0.0829280473 + - -1.1898764632 + - -0.5279565982 + - - -2.2242005131 + - 0.8149190984 + - 0.8040119714 + - - -2.2242020329 + - -0.8149321564 + - 0.8035668925 + - - -1.5244502756 + - 0.0007148884 + - -1.3951472279 + - - 0.4320862035 + - 1.3465422317 + - -1.5517202203 + - - -0.3967023191 + - 2.1173791784 + - -0.2050729724 + - - 1.0920149486 + - 1.1489079772 + - 1.3957867822 + - - 2.1957713014 + - 1.1847035828 + - 0.0325950122 + - - 2.1947514288 + - -1.1869330422 + - 0.0344289786 + - - 1.089079752 + - -1.1489861254 + - 1.3960751211 + - - 0.4322846346 + - -1.3450473304 + - -1.5525065744 + - - -0.3974753702 + - -2.1172381131 + - -0.2072204476 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index 6042dc0e50..6f106bc261 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.898450944786013 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1262758392 + - 6.63056e-05 + - -0.0329685246 + - - -0.3521886637 + - 0.0006970581 + - -0.3785250247 + - - 0.4350580842 + - 1.1954935589 + - 0.1548511985 + - - 1.9019725581 + - 0.7760343114 + - -0.0188405522 + - - 1.9028041713 + - -0.7755865845 + - -0.0139675313 + - - 0.4346842968 + - -1.196342184 + - 0.1507605682 + - - -2.0262365255 + - -0.0013182882 + - 1.3031793215 + - - -0.3072529354 + - 0.0028271569 + - -1.4728135411 + - - 0.1832103637 + - 2.1262411962 + - -0.3538844479 + - - 0.1981386445 + - 1.3304248816 + - 1.2147614136 + - - 2.2932493058 + - 1.1517053759 + - -0.9661111757 + - - 2.5344865188 + - 1.1904547907 + - 0.7667025128 + - - 2.303648579 + - -1.1572367608 + - -0.9547335673 + - - 2.5283180073 + - -1.1836631819 + - 0.7804548568 + - - 0.1854414142 + - -2.1242094764 + - -0.3644706912 + - - 0.1934273745 + - -1.3380635434 + - 1.2087397608 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - 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: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index 7196458c74..50626f7645 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.786096333644437 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0015909752 + - -1.2193316695 + - -0.1336317702 + - - -1.2285298845 + - -0.316388996 + - 0.1025271368 + - - -0.6613350858 + - 1.0706400983 + - -0.0466536145 + - - 0.6641961381 + - 1.0689507871 + - -0.0466586028 + - - 1.227708015 + - -0.3195639244 + - 0.1025277987 + - - -0.0021169598 + - -1.5617386348 + - -1.1706701304 + - - -0.0028017053 + - -2.1082664586 + - 0.4978692266 + - - -1.6481686934 + - -0.4479621075 + - 1.106419692 + - - -2.0379286629 + - -0.5220657325 + - -0.6017612821 + - - -1.2798983029 + - 1.9584282419 + - -0.1026284991 + - - 1.2848550332 + - 1.9552617194 + - -0.1026162744 + - - 2.0365428302 + - -0.5273129073 + - -0.6017568882 + - - 1.6468272148 + - -0.452181894 + - 1.1064784679 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index 2d9f17e33d..19a9ae8022 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 124.8914492221464 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8225460027 + - 0.1675215015 + - -0.0 + - - -0.757233843 + - 0.3446144597 + - -0.0 + - - -0.2738036066 + - -0.8309497019 + - 0.0 + - - 1.3646346512 + - 0.387221877 + - 0.9168361 + - - 1.3646346512 + - 0.387221877 + - -0.9168361 + - - -1.4783206208 + - 1.1384386909 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index 2533e8094b..03c75d75ad 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 116.24428381724799 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4169919326 + - 0.0129521894 + - 0.65258329 + - - -0.4169919326 + - 0.0129521894 + - -0.65258329 + - - 0.8712782691 + - -0.1375839284 + - 0.0 + - - -0.977351974 + - 0.0693808979 + - 1.56966408 + - - -0.977351974 + - 0.0693808979 + - -1.56966408 + - - 1.7309375245 + - 0.5313155017 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index e69aa06955..9a46aa6b73 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.43427678844647 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.2647817048 + - -0.8236146605 + - 0.0 + - - -0.5807742865 + - 0.6413931659 + - -0.0 + - - 0.8459018822 + - 0.1825866471 + - 0.0 + - - -0.4450222546 + - -1.3820874371 + - -0.90909361 + - - -0.4450222546 + - -1.3820874371 + - 0.90909361 + - - -0.9756307368 + - 1.0753001773 + - -0.90917463 + - - -0.9756307368 + - 1.0753001773 + - 0.90917463 + - - 1.4196153187 + - 0.305691802 + - -0.90911211 + - - 1.4196153187 + - 0.305691802 + - 0.90911211 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -193,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.265561707448654 + value: 14.265561707448647 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index 20b9d32dcf..2bfddaf6c1 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.32745284259774 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2333979637 + - 0.2370654587 + - -0.0 + - - -1.1467270659 + - -0.1337540783 + - 0.0 + - - 0.2198745144 + - -0.5827586679 + - 0.0 + - - 1.2515196549 + - 0.2271068293 + - 0.74480935 + - - 1.2515196549 + - 0.2271068293 + - -0.74480935 + - - 0.3288086288 + - -1.6591859637 + - 0.0 + - - 2.0198916045 + - -0.3284272762 + - 1.26447159 + - - 0.9040366793 + - 1.1151884153 + - 1.25402209 + - - 0.9040366793 + - 1.1151884153 + - -1.25402209 + - - 2.0198916045 + - -0.3284272762 + - -1.26447159 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index f978d28f8e..c7e1bde814 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.38368621102518 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.85827083 + - -3.179e-07 + - -0.0 + - - -0.49801715 + - 8.591e-07 + - -0.64235386 + - - -0.49801715 + - 8.591e-07 + - 0.64235386 + - - 1.4543184284 + - 0.912206697 + - -0.0 + - - 1.4543150516 + - -0.912208723 + - -0.0 + - - -1.04102633 + - -3.188e-06 + - -1.57051526 + - - -1.04102633 + - -3.188e-06 + - 1.57051526 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index 0e18dedf30..cfb9e6eaf2 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -45,6 +45,45 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 118.05849140690816 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.65917548 + - 0.0 + - 0.319813116 + - - 0.0 + - 0.0 + - -0.925413084 + - - -0.65917548 + - 0.0 + - 0.319813116 + - - 1.59408446 + - 0.0 + - 0.857360556 + - - -1.59408446 + - 0.0 + - 0.857360556 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -129,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 124.00074635740165 + value: 124.00074635740164 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 72431c1502..77f3918103 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -34,6 +34,35 @@ calculated_data: - N - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.04434781359226 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6543094924 + - -0.0542584304 + - -0.0 + - - -0.4926921933 + - 0.1517086258 + - -0.0 + - - -1.1313210941 + - -0.6821513677 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 1c74559c0d..ff29f507ba 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -33,6 +33,35 @@ calculated_data: - N - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 248.0685584014981 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.3163e-06 + - 0.6466162467 + - - -0.0 + - -1.70179e-05 + - -0.4364052233 + - - 0.0 + - 6.09111e-05 + - -1.4714771633 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index b632271ea9..3e3dc796d3 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - Cl - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.13012800825824128 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.99038097 + - - 0.0 + - 0.0 + - -0.99038097 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index 5252e50891..a11a1e79f0 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -11,7 +11,41 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.31176143988085 + value: 55.31176143988084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.179e-07 + - 2.68e-08 + - 2.2314591437 + - - 1.075e-06 + - -7.12e-08 + - 0.5975166337 + - - -9.491e-07 + - -8.38e-08 + - -0.5975115263 + - - 7.34e-08 + - 2.8e-08 + - -2.2314609463 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.0149171734261 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index 44e9f848dd..d03a9e0145 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -45,6 +45,45 @@ calculated_data: - Cl - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.14850997397003 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7623029386 + - - -1.46901786 + - -0.0 + - -0.2152993614 + - - 1.46901786 + - 0.0 + - -0.2152993614 + - - 0.0 + - -0.89578892 + - 1.3731803286 + - - -0.0 + - 0.89578892 + - 1.3731803286 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index 36b44c840e..22c470bc73 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -12,7 +12,41 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.13991204150532 + value: 20.139912041505305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0779204706 + - -0.6766768236 + - -0.0 + - - -0.0075800572 + - 0.1699025329 + - -1.46213014 + - - -0.0075800572 + - 0.1699025329 + - 1.46213014 + - - -0.2098008787 + - -1.7166251761 + - -0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.559039815903464 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index 452626c70c..75d1d0bfff 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -34,13 +34,42 @@ calculated_data: - C - Cl - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.73154952254565 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.83756178 + - - -1.39336152 + - 0.0 + - -0.14780502 + - - 1.39336152 + - -0.0 + - -0.14780502 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.00754436337007 + value: 60.007544363370044 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index c510b3a0f1..afeff57f20 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.149029532562224 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.6839083807 + - 0.1036193629 + - -0.0485009925 + - - 1.3527832113 + - 0.7865061776 + - 0.2158744776 + - - -8.155e-06 + - -0.2361043229 + - -0.407611192 + - - -1.5634e-06 + - -1.4811240604 + - 0.3975604882 + - - -1.3527691787 + - 0.7864782734 + - 0.215950243 + - - -2.6838923993 + - 0.1036348679 + - -0.048534371 + - - 2.8618724829 + - -0.0187574975 + - -1.1185621645 + - - 2.7020802273 + - -0.8823797669 + - 0.4165247917 + - - 3.5017855423 + - 0.6936470908 + - 0.3667923618 + - - 1.1822210655 + - 0.9243851442 + - 1.2865071245 + - - 1.2845383882 + - 1.7557371171 + - -0.2850491842 + - - -1.2845408717 + - 1.7557770454 + - -0.2848445144 + - - -1.1822502647 + - 0.9242164453 + - 1.28660921 + - - -2.7020850428 + - -0.8824553976 + - 0.4163018271 + - - -3.5017573078 + - 0.6935875789 + - 0.3668948768 + - - -2.8619013168 + - -0.0185282 + - -1.1186153041 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index e8a60cc7c2..21f5b29ab3 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.374072245608268 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0001182368 + - 1.3071908255 + - -0.3742810876 + - - 5.78796e-05 + - 0.0096111332 + - 0.2191925429 + - - -1.2050359706 + - -0.6629472651 + - -0.2470904463 + - - -2.4649351756 + - -0.0375291537 + - 0.3180422128 + - - 1.2052078853 + - -0.6627610841 + - -0.2472531373 + - - 2.4650160652 + - -0.0374035225 + - 0.3181249006 + - - -0.0013695482 + - 1.9025638319 + - 0.3775026947 + - - -1.1237808197 + - -1.7009239128 + - 0.0847392936 + - - -1.2397283564 + - -0.6675388571 + - -1.3473883592 + - - -3.3445376984 + - -0.5988647408 + - -0.0018001392 + - - -2.5775438191 + - 0.9897563288 + - -0.028997393 + - - -2.4351545452 + - -0.0346724891 + - 1.4092778285 + - - 1.1239986781 + - -1.7008538192 + - 0.0842421297 + - - 1.2398804501 + - -0.6670316987 + - -1.3475561836 + - - 3.3447237393 + - -0.5983934488 + - -0.002010123 + - - 2.5773357524 + - 0.9900803469 + - -0.0284095249 + - - 2.4352000783 + - -0.0350799249 + - 1.4093594979 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -321,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.770845455200583 + value: -26.770845455200572 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index 90887a6a51..f6e5cbe532 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -9,7 +9,31 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.7239522658833699 + value: 0.7239522658833695 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.68773363 + - - 0.0 + - 0.0 + - -0.68773363 + isotopes: + - 19 + - 19 + symbols: + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.6624729037388452 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index 8e8491f5a7..ab269be453 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -12,7 +12,46 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -120.77480685413668 + value: -120.77480685413663 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.3379924997 + - - 0.0 + - 1.07478301 + - -1.1189381397 + - - 0.0 + - -1.07478301 + - -1.1189381397 + - - -1.45431195 + - 0.0 + - 0.6520247503 + - - 1.45431195 + - -0.0 + - 0.6520247503 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -119.82606285889325 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index 82baa3e5a1..4b587c7cf9 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -39,6 +39,40 @@ calculated_data: - O - O - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.814926084502641 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4368389775 + - -0.1162800438 + - 0.4721872282 + - - 0.4992762436 + - 0.3764652617 + - -0.5312106318 + - - -0.4992762436 + - -0.3764652617 + - -0.5312106318 + - - -1.4368389775 + - 0.1162800438 + - 0.4721872282 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index 1da220e071..7a247e280d 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -11,7 +11,36 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.86072801774551 + value: -47.86072801774548 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5941064025 + - - -1.02786735 + - -0.0 + - -0.1980354675 + - - 1.02786735 + - 0.0 + - -0.1980354675 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.704182932215765 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index 25fd21693a..ec4bfbea98 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -39,6 +39,40 @@ calculated_data: - F - F - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -146.05389447874242 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.1417333637 + - 1.5501e-06 + - -0.0 + - - -0.6295696199 + - 1.0595588331 + - -0.0 + - - -0.6295476125 + - -1.0595714768 + - 0.0 + - - 1.3102068637 + - 1.30616e-05 + - -0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 1cd51dc069..0427c784fd 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.3059160008781 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1866877824 + - 0.1747029953 + - -0.0553911823 + - - 0.9940287523 + - 0.1852459507 + - 0.0191233897 + - - 0.114197457 + - 1.4128985164 + - 0.1886543981 + - - -1.2837980952 + - 1.0550893324 + - -0.2857979488 + - - -1.5611790335 + - -0.3733896265 + - 0.1832910416 + - - -0.0131514529 + - -1.2847697675 + - -0.0415522604 + - - 0.1198184868 + - 1.6535673066 + - 1.257233551 + - - 0.5692127346 + - 2.2496034583 + - -0.3396869108 + - - -2.0392905113 + - 1.7438396387 + - 0.0950967627 + - - -1.3218471898 + - 1.0897487393 + - -1.3770176505 + - - -2.3464888764 + - -0.8557749958 + - -0.3961709322 + - - -1.8439781397 + - -0.4013568682 + - 1.2368855217 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index e60c35295c..9bf021909f 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.85315598496959 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3500839343 + - -0.2760682523 + - 0.0054056457 + - - 1.1666382929 + - -0.0830608735 + - 0.0110966119 + - - 0.1412156316 + - -1.1997827491 + - -0.1667009638 + - - -1.4865232715 + - -0.4962240258 + - 0.1498603669 + - - -0.9274384734 + - 1.175996274 + - -0.2927758838 + - - 0.5099721037 + - 1.274446165 + - 0.1914108678 + - - 0.229900507 + - -1.5866002718 + - -1.1849019199 + - - 0.3603149493 + - -2.0114544263 + - 0.5250579154 + - - -0.9955991968 + - 1.3176235242 + - -1.3727038316 + - - -1.5891816499 + - 1.8929584804 + - 0.1892557329 + - - 0.5376975101 + - 1.4930949049 + - 1.2632792431 + - - 1.0982434198 + - 2.0369153206 + - -0.3191819683 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index 767b258dbf..69d94846e1 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.32685290722198723 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.37229296 + - - 0.0 + - 0.0 + - -0.37229296 + isotopes: + - 1 + - 1 + symbols: + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index 263d08007a..4c8d253e84 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.24423467819614 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.8002985078 + - -0.5603442443 + - 0.2316720187 + - - -0.9686846937 + - 0.1620500095 + - -0.6503043016 + - - 4.2057e-06 + - 0.9243487301 + - -0.0001268282 + - - 0.9688337889 + - 0.1624112662 + - 0.6502627887 + - - 1.8002016642 + - -0.5605175383 + - -0.2315131943 + - - -2.512599038 + - -1.1121294241 + - -0.3792086322 + - - -2.3486922199 + - 0.1178009095 + - 0.8972893502 + - - -1.2259581283 + - -1.2631752641 + - 0.8418084741 + - - -0.4520901095 + - 1.5497001173 + - 0.7787271461 + - - 0.4519607153 + - 1.54956053 + - -0.7791734014 + - - 1.2257783369 + - -1.2642620085 + - -0.840525519 + - - 2.3477783677 + - 0.1171942266 + - -0.8982429441 + - - 2.5131851416 + - -1.111300978 + - 0.3794656516 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index 755394a95f..6e82842ad8 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.094093299852412 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8260610667 + - -0.7930748109 + - 0.3707080694 + - - 0.8918147913 + - 0.4936767923 + - -0.4827003559 + - - -0.8917988534 + - 0.4936577481 + - 0.4827125477 + - - -1.8260780376 + - -0.7930447788 + - -0.3707258846 + - - 2.808957482 + - -0.8208197709 + - -0.1026507956 + - - 1.3519851299 + - -1.7667381179 + - 0.2565835937 + - - 1.9405335634 + - -0.5528325775 + - 1.4260529049 + - - -1.9404987938 + - -0.5527929227 + - -1.4260740694 + - - -1.3521289987 + - -1.7667692106 + - -0.2565842278 + - - -2.8090015635 + - -0.820682509 + - 0.1025844163 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index 73eb5a4ed9..a8ec8bb0a9 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -112.20519891729165 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5371292964 + - 1.6964490008 + - -0.223416137 + - - 0.0179996807 + - 0.4953845145 + - 0.3668031125 + - - 0.7608044309 + - -0.7714610455 + - -0.341108033 + - - 2.1290123031 + - -0.9231901435 + - 0.0337982945 + - - -1.379090541 + - 0.237409421 + - -0.3774145907 + - - -2.1365252423 + - -0.881240162 + - 0.0856548927 + - - 2.4496364925 + - -1.8855960495 + - -0.3579814685 + - - 2.7349313931 + - -0.126807254 + - -0.4007428436 + - - 2.243520983 + - -0.921442345 + - 1.1221260846 + - - -2.1138381701 + - -0.9471927659 + - 1.1769766939 + - - -3.159116908 + - -0.713620398 + - -0.243696544 + - - -1.7487965379 + - -1.8040905978 + - -0.3467407602 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index d58a6f23e1..8caa186eb5 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.93627643223162 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1639707848 + - -0.1938466372 + - 6.162e-07 + - - 2.0694e-06 + - 0.5871382892 + - 2.2749e-06 + - - -1.1639660855 + - -0.1938418443 + - -4.44e-08 + - - 1.2177826781 + - -0.8342146368 + - 0.8911298726 + - - 2.0174464857 + - 0.4831738564 + - -0.00017508 + - - 1.2176211867 + - -0.8344474705 + - -0.8909693416 + - - -1.2176765002 + - -0.8344065611 + - 0.8909939292 + - - -1.2177665612 + - -0.8342538449 + - -0.8911006019 + - - -2.0174520397 + - 0.4831732325 + - 9.95916e-05 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index 4f71d4b3c0..120a8b1bb8 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -167.40126836538408 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9205602027 + - -1.1531081101 + - -0.0319049936 + - - -0.9359591985 + - -0.4295966904 + - -0.7871661192 + - - -5.12e-07 + - 0.5584168682 + - -4.5919e-06 + - - -0.743754278 + - 1.2370368613 + - 0.994199967 + - - 0.7436450793 + - 1.2370836516 + - -0.9942577721 + - - 0.9361372416 + - -0.4293769224 + - 0.7872258816 + - - 1.9205202669 + - -1.1531449252 + - 0.0319153024 + - - -2.4552442016 + - -1.7562937263 + - -0.7602265396 + - - -2.5977611146 + - -0.4587199603 + - 0.4620208764 + - - -1.4360123908 + - -1.7940276998 + - 0.7058355444 + - - 2.5970410693 + - -0.4589159885 + - -0.4631662255 + - - 2.4559987514 + - -1.7554229655 + - 0.7603994736 + - - 1.4356749372 + - -1.7949465402 + - -0.7048671704 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index b1c7eeaa60..57498158b9 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.045835746521458 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3727047438 + - -0.5059087959 + - 1.97051e-05 + - - 1.2e-06 + - 0.652705971 + - -2.9795e-06 + - - -1.3727006425 + - -0.5059059536 + - 1.78136e-05 + - - 1.362281984 + - -1.1306276954 + - 0.8940413227 + - - 2.2906215506 + - 0.0807913421 + - -0.0042632803 + - - 1.3576228157 + - -1.1363758835 + - -0.8898943971 + - - -1.3582529421 + - -1.1356682516 + - -0.8904098496 + - - -2.2906046167 + - 0.0808226132 + - -0.0031778347 + - - -1.3617126 + - -1.131349164 + - 0.8935265984 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index 3a3664f458..8d88b37fd6 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -75,13 +75,77 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.530509733945614 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3432297499 + - -0.7934286616 + - 0.1798224327 + - - -5.7176e-06 + - 0.2299579585 + - -0.4352279163 + - - -5.13845e-05 + - 1.4644747625 + - 0.3789324104 + - - 1.3432859416 + - -0.7933525064 + - 0.1798238023 + - - -2.2690468366 + - -0.2736231162 + - -0.0616711289 + - - -1.3282729392 + - -1.7663397689 + - -0.3124717915 + - - -1.2498572778 + - -0.8973976766 + - 1.2612896896 + - - 1.249746572 + - -0.8975695712 + - 1.2612499244 + - - 1.3285420277 + - -1.7661674947 + - -0.3126744738 + - - 2.2690538621 + - -0.2733408001 + - -0.0614122521 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.770296006636295 + value: -11.770296006636293 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index a075d74f81..f04b2faa48 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -17,7 +17,71 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.7006478595872565 + value: -2.7006478595872547 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.20721174 + - -0.2215464584 + - 0.020025243 + - - 3.9125e-06 + - 0.5607580741 + - -0.1472704596 + - - -1.2072066 + - -0.2215402646 + - 0.0200246337 + - - 2.0825032304 + - 0.4261735614 + - -0.0464462456 + - - 1.252738181 + - -0.7691586771 + - 0.9756998171 + - - 1.2805830003 + - -0.958049614 + - -0.7844104833 + - - 1.02991e-05 + - 1.3352569762 + - 0.5008962454 + - - -1.2807663594 + - -0.9578666541 + - -0.784562755 + - - -1.2526384002 + - -0.7693691462 + - 0.9755786615 + - - -2.0824881787 + - 0.4262273726 + - -0.0461612832 + 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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.3089898606772294 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen dioxide.yml b/input/reference_sets/main/Dinitrogen dioxide.yml index f48b78fd24..034742634d 100644 --- a/input/reference_sets/main/Dinitrogen dioxide.yml +++ b/input/reference_sets/main/Dinitrogen dioxide.yml @@ -39,6 +39,40 @@ calculated_data: - N - N - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.218947311834086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.192314381 + - -0.5200672943 + - -1.7183e-05 + - - 0.9329644568 + - 0.5944850499 + - 2.50908e-05 + - - -0.9332118736 + - 0.5944227333 + - -2.50894e-05 + - - -1.1920978913 + - -0.520227016 + - 1.71817e-05 + isotopes: + - 16 + - 14 + - 14 + - 16 + symbols: + - O + - N + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index 24fd1dd706..28417b6b2e 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -57,6 +57,55 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.9438813997123714 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1413698691 + - -0.9893530753 + - 0.7083768367 + - - 1.2224373687 + - 0.0149176966 + - 0.0926268595 + - - 2.1251317273 + - 0.5670526831 + - -0.426290337 + - - 0.0007518134 + - 0.815346965 + - -0.0029547424 + - - -1.2225067333 + - 0.0157345111 + - -0.0927798292 + - - -1.1446213951 + - -0.9885786256 + - -0.7087380094 + - - -2.1225713206 + - 0.5687113711 + - 0.4297401005 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index f2ed5a1ee6..fa743f426c 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -51,6 +51,50 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.98712383059041 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.31334594 + - -1.08649734 + - -0.0 + - - 0.85777227 + - 0.0 + - -0.0 + - - 1.31334594 + - 1.08649734 + - -0.0 + - - -0.85777227 + - -0.0 + - 0.0 + - - -1.31334594 + - -1.08649734 + - 0.0 + - - -1.31334594 + - 1.08649734 + - 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: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index 6cb241026f..57bfc80b4e 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -45,6 +45,45 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.454503291073397 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5728345847 + - -1.217259541 + - -0.0 + - - -0.6043426339 + - -0.0279233043 + - 0.0 + - - 0.9927335223 + - 0.7173849208 + - 0.0 + - - 1.7486292298 + - -0.1239584065 + - -0.0 + - - -1.5156366724 + - 0.737939033 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index 13fdf8cd7f..ad2bbce418 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - N - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.3417705808371994 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.54412348 + - - 0.0 + - 0.0 + - -0.54412348 + isotopes: + - 14 + - 14 + symbols: + - N + - N LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index 515dee602c..3d94a25fae 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -33,6 +33,35 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.41560286281737 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6834573756 + - 0.1177213652 + - -0.0 + - - -0.7990656923 + - -0.0164849959 + - 0.0 + - - 0.9248665338 + - -0.8098909543 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index bc124d119e..7f8e858375 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -34,13 +34,42 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.3087024709589468 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5895340647 + - 0.1244571344 + - -0.0 + - - -0.7096744141 + - -0.0276795223 + - -0.0 + - - 0.9611227952 + - -0.7742208973 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.3367847859324364 + value: 1.3367847859324362 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index 3dce04ac93..688f9b95ac 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -45,6 +45,45 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.8103910397877344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7293157368 + - -6.8078e-06 + - -0.0 + - - -0.4360227274 + - 0.733055996 + - 0.0 + - - -0.436032252 + - -0.7330502958 + - -0.0 + - - 1.3002727072 + - -2.3775e-06 + - -0.92805748 + - - 1.3002727072 + - -2.3775e-06 + - 0.92805748 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index a14bce03fe..48766b1443 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -10,7 +10,31 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.29070248828324047 + value: 0.29070248828324025 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.59669645 + - - 0.0 + - 0.0 + - -0.59669645 + isotopes: + - 16 + - 16 + symbols: + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.36052499520892645 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index 6a2c4d4970..6149e0166a 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -45,13 +45,52 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.198356491112712 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1619619506 + - -0.1940996522 + - 0.0 + - - 0.0020140436 + - 0.4559638765 + - -0.0 + - - -1.0565064799 + - -0.1993235213 + - 0.0 + - - -1.0050019257 + - -1.2833282386 + - 0.0 + - - -1.9677671486 + - 0.384355572 + - -0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.75046620377317 + value: 27.750466203773154 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index 8d0205a535..27e22f5c6e 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -33,6 +33,35 @@ calculated_data: - S - S - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.056782394493915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2694526824 + - -0.1646081004 + - -0.0 + - - -0.4961834442 + - 0.441312643 + - 0.0 + - - -1.5465384765 + - -0.5534090852 + - -0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index 6ca4a4711b..ebf841cbe2 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - S - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.781505440070806 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.93847879 + - - 0.0 + - 0.0 + - -0.93847879 + isotopes: + - 32 + - 32 + symbols: + - S + - S LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index 93c3e9d00f..f0b9a7b704 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -63,13 +63,67 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.684324509869292 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7614981691 + - 1.99634e-05 + - 0.0001478035 + - - 0.7614986447 + - -1.92292e-05 + - -0.0001475609 + - - -1.1591176094 + - -0.0501805836 + - -1.0153912095 + - - -1.1588782239 + - -0.8546794733 + - 0.5509761353 + - - -1.1587443456 + - 0.9048964111 + - 0.4640953692 + - - 1.1588784798 + - 0.8545989164 + - -0.5511036762 + - - 1.1587422382 + - -0.9049640501 + - -0.4639640036 + - - 1.1591166075 + - 0.0503243743 + - 1.0153859296 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.614441711941772 + value: -15.614441711941765 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index ed294247ca..265d95dc5f 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.746616810213172 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1439370876 + - -0.2291927833 + - -7.3853e-06 + - - 0.6343652826 + - 0.4308614324 + - 2.3555e-06 + - - 0.3856090313 + - 1.7287664845 + - 1.34118e-05 + - - -0.6342557161 + - -0.431177097 + - 2.4171e-06 + - - -0.3863947838 + - -1.7292723769 + - 1.32908e-05 + - - -2.1434819167 + - 0.2296103226 + - -7.3921e-06 + - - 1.1472764655 + - 2.383223149 + - 6.8088e-06 + - - -0.5808722715 + - 2.0321114148 + - 3.3693e-06 + - - 0.5797996395 + - -2.0334578537 + - 3.6132e-06 + - - -1.1486436995 + - -2.3831221041 + - 7.0938e-06 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index 748dd26597..d35c555bfe 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.378318191983238 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6341210108 + - -0.3469566748 + - -0.052409602 + - - 0.4885590008 + - 0.639891478 + - 0.09076411 + - - -1.1573110452 + - -0.100218362 + - -0.0800395813 + - - 1.5849025208 + - -0.8665634767 + - -1.0100386564 + - - 1.6058976878 + - -1.0985460144 + - 0.7389975343 + - - 2.5944856839 + - 0.1706617135 + - 0.010966348 + - - 0.5280706832 + - 1.3918254269 + - -0.6995521979 + - - 0.5414754318 + - 1.1743242112 + - 1.0396621693 + - - -1.0739353537 + - -0.9258168875 + - 0.9704710554 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 5d09f7e84c..2da3dd750b 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.90797779149679 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2178383802 + - -0.2207838213 + - -3.3228e-06 + - - -0.0847195033 + - 0.54496969 + - 6.9371e-06 + - - -1.1467341414 + - -0.3945736647 + - 9.4683e-06 + - - 1.2847790538 + - -0.8559379773 + - 0.8844994605 + - - 1.2846376213 + - -0.856102161 + - -0.8843977607 + - - 2.0672685739 + - 0.4648888883 + - -0.0001417021 + - - -0.1410814766 + - 1.1900954426 + - 0.8864748156 + - - -0.1410908762 + - 1.1900988546 + - -0.8864585763 + - - -1.9793530263 + - 0.0784310584 + - -7.36693e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 94b7274bb7..506cc81974 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.42208128873005 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1935731433 + - -0.2056717413 + - -0.0 + - - 0.0357092524 + - 0.4386485414 + - 0.0 + - - -1.1995016023 + - -0.1136527609 + - 0.0 + - - 1.2522483707 + - -1.2887382192 + - -0.0 + - - 2.1191904797 + - 0.3506991792 + - -0.0 + - - -0.0286736748 + - 1.5207535711 + - 0.0 + - - -1.1224467316 + - -1.0713532446 + - -0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index 1ab0c050b4..d57d2c7768 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.75961735200564 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1744539054 + - -0.2028111842 + - 7.404e-07 + - - -0.2207422811 + - 0.4825892362 + - 1.7771e-06 + - - -1.2359334502 + - -0.3633209498 + - -7.79e-08 + - - 1.2621565559 + - -0.8440982129 + - 0.8845160535 + - - 1.2621415136 + - -0.8441281585 + - -0.8844936508 + - - 2.0061825342 + - 0.5205515962 + - -2.30056e-05 + - - -0.1826422737 + - 1.1977963601 + - 0.8870334225 + - - -0.1826404746 + - 1.1977777011 + - -0.8870473008 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index a3b34be70c..3c96fed3e6 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -64,6 +64,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.2125729718924174 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1827428789 + - -0.1939372156 + - 7.926e-07 + - - -0.1795238956 + - 0.4769914645 + - -3.37e-08 + - - -1.2484873723 + - -0.3638953218 + - -3.7599e-06 + - - 1.296233209 + - -0.822973663 + - 0.8838731043 + - - 1.2961767383 + - -0.8230531334 + - -0.8838212805 + - - 1.9827719913 + - 0.5494943106 + - -6.64593e-05 + - - -0.3032889811 + - 1.1547121671 + - -0.8649164551 + - - -0.303307879 + - 1.1546574005 + - 0.8649566164 + 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: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index 0bd502ab0c..cd42a38ef9 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.72185064123171 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5095495156 + - -1.0142478764 + - -0.1148760959 + - - 1.7870820183 + - -0.1290917784 + - -0.0178629634 + - - 0.8442726704 + - 1.0019493111 + - 0.1141624594 + - - -0.4308377641 + - 0.7046246211 + - -0.3571782442 + - - -1.1212371489 + - -0.2620724662 + - 0.4208216205 + - - -2.4945755577 + - -0.4529720155 + - -0.1745344278 + - - 1.2267240942 + - 1.8362322802 + - -0.4746988573 + - - 0.8323923243 + - 1.3055089194 + - 1.1697055308 + - - -0.5613370773 + - -1.2056103087 + - 0.4216064277 + - - -1.1880465707 + - 0.0894540452 + - 1.4598703854 + - - -3.056224264 + - -1.1861868645 + - 0.4060353694 + - - -2.4190406324 + - -0.8103139132 + - -1.2019258071 + - - -3.047864263 + - 0.4867757017 + - -0.1745545558 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index 09459738c2..625baabba8 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.2714170257438 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0390855856 + - -0.5814367367 + - -6.89955e-05 + - - 1.3482630866 + - 0.5536619493 + - -1.75393e-05 + - - 0.0125463276 + - 0.7153469629 + - 8.00953e-05 + - - -0.7807928583 + - -0.4587789213 + - 0.0001515839 + - - -2.2331263798 + - -0.0464061177 + - -0.0001200347 + - - 3.1182505829 + - -0.5301311157 + - -0.0001710726 + - - 1.5823708166 + - -1.5608950088 + - -2.49064e-05 + - - 1.8413057529 + - 1.5193904911 + - -6.41614e-05 + - - -0.5402418578 + - -1.0591170598 + - -0.8854057243 + - - -0.5404575722 + - -1.0588533917 + - 0.8859516583 + - - -2.4653928774 + - 0.5479613482 + - 0.8842621846 + - - -2.4650771022 + - 0.5477974703 + - -0.884698245 + - - -2.8717049687 + - -0.9311694784 + - -0.000160582 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index ac267d95a4..0b08f11cd6 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -122.5937800263981 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8807069293 + - 0.018886558 + - -0.4147283457 + - - 1.6027412312 + - 0.8002905226 + - -0.2277193397 + - - 0.8367302173 + - 0.2287174255 + - 0.8624552728 + - - -0.507633394 + - -0.5492128939 + - 0.5447814682 + - - -0.3368634869 + - -1.3545905768 + - -0.6438995602 + - - -1.3275480113 + - 0.783168609 + - 0.0698348421 + - - -2.6177083985 + - 0.5167131506 + - -0.4764795853 + - - 3.4637708738 + - 0.0032949706 + - 0.5067910776 + - - 2.6589655101 + - -1.0073504506 + - -0.7078875846 + - - 3.4842982552 + - 0.4819429949 + - -1.197813634 + - - 0.9985789193 + - 0.7989417867 + - -1.1349530328 + - - 1.7916162664 + - 1.8339547707 + - 0.0617098916 + - - -2.5339691233 + - 0.0011329502 + - -1.4339805292 + - - -3.0925514939 + - 1.485382405 + - -0.6147468327 + - - -3.2215632281 + - -0.0835981745 + - 0.2108163375 + isotopes: + - 12 + - 12 + - 16 + - 32 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - S + - O + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -289,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -111.60887921502069 + value: -111.60887921502065 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index 564250bb55..e17b35a726 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.10738520783964 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5038940461 + - 0.1827823924 + - 0.6894299664 + - - 1.5376849419 + - 0.851333697 + - -0.2777749723 + - - 0.6435015324 + - -0.1205383332 + - -1.0413089113 + - - -0.4601565992 + - -1.14280441 + - -0.0382605835 + - - -1.481801751 + - 0.0958596182 + - 0.7897252191 + - - -2.3129325289 + - 0.9712071839 + - -0.1345102649 + - - 1.9688690634 + - -0.3850469694 + - 1.4520622818 + - - 3.1292316332 + - 0.9224332734 + - 1.1920399669 + - - 3.1639319765 + - -0.5120510452 + - 0.1641063679 + - - 2.0989870581 + - 1.431950579 + - -1.0169960547 + - - 0.9176374933 + - 1.5763863431 + - 0.2585127599 + - - 0.0559640334 + - 0.4112750141 + - -1.7919468486 + - - 1.2540064011 + - -0.848920931 + - -1.5813235997 + - - -2.1295982743 + - -0.4968215588 + - 1.4384377005 + - - -0.8566396042 + - 0.7044626181 + - 1.4465947115 + - - -2.9590104094 + - 1.6314947297 + - 0.44864924 + - - -1.6828670527 + - 1.6028279806 + - -0.7635369085 + - - -2.9400841736 + - 0.3630131762 + - -0.7877965027 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index f639344bae..49518d63c7 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -15,7 +15,56 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.59912118586168 + value: 29.59912118586167 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6913758854 + - 0.0002586341 + - -0.002104343 + - - 0.7908334386 + - 4.3803e-06 + - -0.0163006211 + - - -1.1022303304 + - -0.8769648042 + - -0.5068211669 + - - -1.1018243376 + - 0.8933081669 + - -0.4780302526 + - - -1.0879292915 + - -0.0171538727 + - 1.0234836283 + - - 1.3470384951 + - -0.9264543854 + - 0.0358167423 + - - 1.3482001449 + - 0.9256868088 + - 0.0359808336 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.285858612113827 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index 91007cad3c..0c92b89eff 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.579358006689258 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3087217097 + - 0.0007869448 + - -0.2364267316 + - - 1.623831415 + - 1.198253737 + - -0.0943368081 + - - 0.2659263993 + - 1.1943926271 + - 0.185641998 + - - -0.4324919953 + - -0.0007223092 + - 0.3287407567 + - - 0.2671668362 + - -1.1945728878 + - 0.1842540182 + - - 1.6249648991 + - -1.1972613652 + - -0.0962220308 + - - -1.9166996894 + - -0.0029279688 + - 0.590640794 + - - -2.735742523 + - 0.0022829482 + - -0.7002575766 + - - 3.3706060893 + - 0.0010820305 + - -0.4515617304 + - - 2.1500896142 + - 2.1401986131 + - -0.1957708394 + - - -0.261989374 + - 2.1360183661 + - 0.2979588797 + - - -0.2600576426 + - -2.1368869406 + - 0.2948680821 + - - 2.1513000318 + - -2.1390495541 + - -0.1995144416 + - - -2.1787054967 + - -0.8825800416 + - 1.1845166442 + - - -2.1803796526 + - 0.8693486659 + - 1.1944397903 + - - -2.5085062141 + - -0.8758766611 + - -1.3083109282 + - - -2.5098004123 + - 0.8856691636 + - -1.3011603612 + - - -3.8066192528 + - 0.0006860012 + - -0.4876716137 + 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: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index 89d7595761..85b8fd5e7c 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.26341830726633 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4452793497 + - -0.3443976554 + - 0.0823689962 + - - 1.3135102873 + - 0.6197126875 + - -0.2501882102 + - - -0.0099350014 + - 0.2083429009 + - 0.3619926052 + - - -0.7114971691 + - -1.071972203 + - -0.1477751526 + - - -2.0614116006 + - -0.3389688997 + - -0.0063545875 + - - -1.2873124447 + - 0.9949298789 + - -0.0033879342 + - - 3.3858630952 + - -0.031115477 + - -0.3741003947 + - - 2.2207637868 + - -1.3523158987 + - -0.2753463488 + - - 2.6036875263 + - -0.4067035585 + - 1.1620649645 + - - 1.5718699484 + - 1.62763674 + - 0.0921796783 + - - 1.1942497235 + - 0.6877637796 + - -1.3376834665 + - - 0.0887835749 + - 0.1574718185 + - 1.4519813704 + - - -0.5700776176 + - -1.9971136839 + - 0.4118152917 + - - -0.4666642543 + - -1.2578265925 + - -1.1972424955 + - - -2.5237541573 + - -0.534923585 + - 0.9625556259 + - - -2.8083214973 + - -0.4942681734 + - -0.7848912329 + - - -1.2114765645 + - 1.4155429191 + - -1.0094161444 + - - -1.616724092 + - 1.7799714566 + - 0.6781488505 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index 763cb10fb9..384c545227 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -93.19687367164879 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4343371672 + - -0.5672804881 + - -0.1884198345 + - - 0.7322141973 + - 0.5651115533 + - 0.2680890124 + - - -0.681338149 + - 0.5973711565 + - -0.2656449397 + - - -1.3309168251 + - -0.5687756823 + - 0.2184205307 + - - 0.8814424141 + - -1.3298751967 + - 0.0031202932 + - - 1.2769237319 + - 1.4451770382 + - -0.0788951829 + - - 0.7015486037 + - 0.5939971018 + - 1.3655533568 + - - -0.6563075837 + - 0.6016411533 + - -1.3616002764 + - - -1.1897347489 + - 1.5056853638 + - 0.0812969672 + - - -2.146491444 + - -0.7030723566 + - -0.2641451635 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index 0f8d2d8efe..69ca27e09e 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.101019891481489 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.66098851 + - 0.0 + - -0.0 + - - -0.66098851 + - -0.0 + - 0.0 + - - 1.22937033 + - 0.92311594 + - -0.0 + - - 1.22937033 + - -0.92311594 + - -0.0 + - - -1.22937033 + - 0.92311594 + - 0.0 + - - -1.22937033 + - -0.92311594 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index 5c52ff3a38..325e71b74e 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.9057634990769854 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4570034574 + - -0.5582124257 + - -0.2357604483 + - - 0.7255795438 + - 0.5863633335 + - 0.2817290382 + - - -0.6796198427 + - 0.5996145774 + - -0.2946417468 + - - -1.4119351791 + - -0.5895431999 + - 0.1336623109 + - - 2.34086957 + - -0.6768448209 + - 0.2385607478 + - - 0.9030518262 + - -1.3923892263 + - -0.0836875345 + - - 1.2383376675 + - 1.5055091781 + - -0.015964807 + - - 0.6517262876 + - 0.6038475539 + - 1.3822548188 + - - -0.6026572613 + - 0.5725982971 + - -1.3842529021 + - - -1.1751498711 + - 1.5407236246 + - -0.0193105211 + - - -1.7054646969 + - -0.5041690184 + - 1.0980436628 + - - -2.2419496769 + - -0.7308536752 + - -0.4234802511 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index 66bc7254de..4abc3c4309 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.70009871478092 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.839005599 + - 0.1486711396 + - -1.4298e-05 + - - -0.6125250478 + - -0.0260740967 + - 3.4454e-06 + - - 1.6827026907 + - -0.5288614785 + - 0.0001076879 + - - -0.9595377887 + - -0.5757132921 + - -0.88494091 + - - -1.1220139655 + - 0.9414654567 + - -0.0018637771 + - - -0.9600342436 + - -0.5724729433 + - 0.8867621146 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index f756190383..efe1457e11 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -46,6 +46,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 119.7831860130184 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9331699268 + - -0.0335543372 + - 0.0 + - - 0.5022447401 + - -0.0217819749 + - 0.0 + - - 0.5836413994 + - 1.0892699189 + - 0.0 + - - 1.0009553255 + - -0.3786252811 + - 0.9098001658 + - - 1.0009553255 + - -0.3786252811 + - -0.9098001658 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index f9d101fbdb..add5f5e5b6 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -39,6 +39,40 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.819994895576896 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2482976048 + - -0.1065490951 + - -0.0 + - - 0.0051487241 + - 0.0181737908 + - 0.0 + - - -1.2118165105 + - 0.0131148929 + - 0.0 + - - 2.1738541108 + - 0.4253326825 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index 820771ce0d..6eb5e1a808 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -39,6 +39,40 @@ calculated_data: - C - F - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.692268307577958 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.323e-07 + - 1.00406e-05 + - 1.2836758414 + - - 4.53e-08 + - -2.96872e-05 + - 0.0936504514 + - - 2.74e-08 + - 1.06293e-05 + - -1.1789507486 + - - 8.754e-07 + - 2.22153e-05 + - 2.3465989814 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -113,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.978244891346417 + value: 29.978244891346414 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index 0d551af1f7..ba11562404 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -19,7 +19,81 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.611564944153013 + value: -25.611564944153002 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8232869096 + - -0.0001054139 + - -0.0 + - - 1.1278019979 + - 1.2003070352 + - -0.0 + - - -0.2590245767 + - 1.2100644645 + - -0.0 + - - -0.9242616218 + - 0.0001116383 + - -0.0 + - - -0.259194307 + - -1.2098949997 + - 0.0 + - - 1.1275925093 + - -1.2003619157 + - 0.0 + - - -2.2673152655 + - -6.2609e-06 + - 0.0 + - - 2.9060902564 + - -0.0004389647 + - 0.0 + - - 1.6667041915 + - 2.1399861575 + - -0.0 + - - -0.8251081687 + - 2.1324512005 + - -0.0 + - - -0.825241676 + - -2.1323732125 + - 0.0 + - - 1.666187319 + - -2.1402936848 + - 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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.11911349432891 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index 7fe5dcbb06..a276be8ead 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -34,6 +34,35 @@ calculated_data: - F - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.22580998568184 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1785161219 + - -0.1687498405 + - -0.0 + - - -0.2377903128 + - 0.5060760514 + - 0.0 + - - -1.0880403244 + - -0.3162324809 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index bdecb948c2..fff096e8ee 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.33613122015926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.189105395 + - -0.2212648493 + - 1.101e-07 + - - -0.1087709585 + - 0.5453090351 + - 9.71e-07 + - - -1.1806157364 + - -0.3398784433 + - -3.857e-07 + - - 2.0324497004 + - 0.4726664929 + - -4.801e-06 + - - 1.2621832503 + - -0.8526762933 + - -0.8862220865 + - - 1.2621900086 + - -0.8526784272 + - 0.8862217235 + - - -0.206643739 + - 1.173662931 + - 0.8892905744 + - - -0.2066442117 + - 1.1736661713 + - -0.8892884256 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 5f37d6fd02..2cb0c1bcdd 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -12,7 +12,46 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -167.74011069519722 + value: -167.7401106951971 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.47375e-05 + - -7.92315e-05 + - 0.3374632231 + - - 0.9003192043 + - -0.86663602 + - -0.1279337204 + - - 0.3004765079 + - 1.2129545087 + - -0.1279196445 + - - -1.2007663307 + - -0.3462661344 + - -0.1279533082 + - - -0.0001160072 + - 4.1998e-06 + - 1.4294807199 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -168.0401299633503 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index 8cf0344fe3..d2a6898073 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -34,6 +34,35 @@ calculated_data: - F - C - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.883399883559484 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.093595549 + - -0.1217743557 + - -0.0 + - - -0.1218591785 + - 0.4009582696 + - 0.0 + - - -1.1389006087 + - -0.163722552 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index 092d5bc2b2..d8be863d01 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -34,6 +34,35 @@ calculated_data: - C - F - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.55365852021172 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6959457999 + - 0.188796225 + - -0.0 + - - -0.5882933606 + - -0.0311862548 + - 0.0 + - - 1.1189654462 + - -0.8521010563 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index 4c23f36e16..0b4a60462e 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - C - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.75031203185303 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.762078756 + - - 0.0 + - 0.0 + - -0.508052504 + isotopes: + - 12 + - 19 + symbols: + - C + - F LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -82,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.977409552147854 + value: 58.97740955214785 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 7126871e83..aa508c7670 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -10,7 +10,31 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.10069808424858 + value: 27.100698084248567 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.70353117 + - - 0.0 + - 0.0 + - -0.62536104 + isotopes: + - 16 + - 19 + symbols: + - O + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.035551209405607 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formaldehyde cation.yml b/input/reference_sets/main/Formaldehyde cation.yml index aa6f6292d7..66c3a9fdd5 100644 --- a/input/reference_sets/main/Formaldehyde cation.yml +++ b/input/reference_sets/main/Formaldehyde cation.yml @@ -40,6 +40,40 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 225.3483859922963 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5238253662 + - - 0.0 + - 0.0 + - -0.6623137438 + - - 0.97026151 + - 0.0 + - 1.0777788763 + - - -0.97026151 + - 0.0 + - 1.0777788763 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index 925b124535..3774be8721 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -39,6 +39,40 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.1934641178931 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5248115038 + - - 0.0 + - 0.0 + - -0.6709898863 + - - 0.93948136 + - 0.0 + - 1.1095250338 + - - -0.93948136 + - 0.0 + - 1.1095250338 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index ccdb05fd1e..d487bf03df 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -39,6 +39,40 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -112.21846667703178 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3124635474 + - - -1.13080016 + - -0.0 + - -0.2079223326 + - - 1.13080016 + - 0.0 + - -0.2079223326 + - - 0.0 + - 0.0 + - 1.4519760374 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index d939788660..fd94ce3dac 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -45,6 +45,45 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.56106777530835 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1339317732 + - -0.397876894 + - -0.0 + - - -1.1277763211 + - 0.2637382616 + - 0.0 + - - 1.110680095 + - 0.0897823416 + - -0.0 + - - -0.1060097991 + - -1.4954828273 + - -0.0 + - - 1.046370247 + - 1.0545793662 + - 0.0 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index 345e152e08..a8ea07b55a 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -33,6 +33,35 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.6493768320772633 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.595797646 + - 0.2164440665 + - -0.0 + - - -0.6034260756 + - -0.057446991 + - 0.0 + - - 1.2526227287 + - -0.8390884713 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index 05168c1750..55d1db9bf3 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -39,6 +39,40 @@ calculated_data: - O - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.50704654923541 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6700024368 + - -0.4214006191 + - -0.0 + - - 1.5709105625 + - 0.3349938987 + - 0.0 + - - -1.0193505533 + - 0.0802857816 + - -0.0 + - - 0.7416602847 + - -1.5164057624 + - -0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index 0b8a5f6c23..5ac4fb7441 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -39,6 +39,40 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -92.00380817693583 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0838374868 + - -0.1948330782 + - -0.0 + - - -0.1266256845 + - 0.3756280436 + - 0.0 + - - -1.1225070068 + - -0.245820957 + - 0.0 + - - -0.0147272197 + - 1.4662970984 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index b9cc42e0f4..89bdac0c81 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -34,6 +34,35 @@ calculated_data: - C - H - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.739386237971116 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5583003809 + - -0.1733557042 + - -0.0 + - - 1.3609251124 + - 0.6119610817 + - -0.0 + - - -0.5888409247 + - 0.0535216429 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index 0b4ec66882..fa8de797d8 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -40,6 +40,40 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.565125995088337 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0313728193 + - -0.2338354498 + - -0.0 + - - -1.1552177797 + - 0.1612909938 + - 0.0 + - - 1.1548352839 + - 0.1848703023 + - -0.0 + - - 0.191296882 + - -1.3662776706 + - -0.0 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index 2ad79bbf73..ab8caa2f84 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -39,6 +39,40 @@ calculated_data: - N - C - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.9487428441447 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0751956817 + - 0.1210597559 + - 0.0 + - - -0.2343950386 + - -0.0244778537 + - -0.0 + - - -1.3999476885 + - -0.003846518 + - 0.0 + - - 1.4388859478 + - -0.7740539632 + - -0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 3491649dc0..aa13bf38e5 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -19,7 +19,81 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.32241927483628 + value: 53.32241927483625 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0908749866 + - 0.0001723551 + - 0.0 + - - 0.759275913 + - 0.00049676 + - 0.0 + - - -0.1276752659 + - 1.1746686498 + - 0.0 + - - -1.3954768564 + - 0.7353850503 + - 0.0 + - - -1.3948079043 + - -0.7362170737 + - -0.0 + - - -0.1266749011 + - -1.1741629971 + - -0.0 + - - 2.6546400348 + - 0.9256465356 + - 0.0 + - - 2.6537235107 + - -0.9260242042 + - -0.0 + - - 0.2149158877 + - 2.1992181085 + - 0.0 + - - -2.2873864344 + - 1.3468302496 + - 0.0 + - - -2.2857893627 + - -1.3491525207 + - -0.0 + - - 0.2168005329 + - -2.1985746355 + - -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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.165491834456695 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index 4cd7eeb434..b92c82eb6d 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -16,7 +16,66 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.166742588912272 + value: -7.1667425889122685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0034565605 + - -1.1506658615 + - -0.0 + - - -1.0852362896 + - -0.3491424046 + - 0.0 + - - -0.7183835581 + - 0.9502584459 + - 0.0 + - - 0.7127131243 + - 0.9545376577 + - 0.0 + - - 1.0876164812 + - -0.3427010083 + - -0.0 + - - -2.0397077683 + - -0.8486157285 + - 0.0 + - - -1.3780531268 + - 1.8025547252 + - 0.0 + - - 1.3659190748 + - 1.8115145912 + - 0.0 + - - 2.043930789 + - -0.8378428403 + - -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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.076532526002962 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index a9231e8b50..24fc2fbafe 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -51,6 +51,50 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.34055686046938 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7128286401 + - -0.1708900048 + - 0.0 + - - 0.6552750383 + - 0.3891818528 + - -0.0 + - - -0.6552839752 + - -0.3892069499 + - 0.0 + - - -1.7128115951 + - 0.1709127712 + - -0.0 + - - 0.5446090999 + - 1.4901142001 + - -0.0 + - - -0.5446918384 + - -1.4901457487 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index 5723c6e288..f44451f08c 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -13,7 +13,51 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.949162665808515 + value: 24.949162665808505 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7025508903 + - 0.0721673103 + - 0.0968630046 + - - -0.7025506067 + - 0.0721849736 + - -0.0968508935 + - - 1.1436403814 + - 0.3256233214 + - -0.7748578335 + - - 1.0561568301 + - -0.8308237389 + - 0.3879967479 + - - -1.0561626526 + - -0.8307537184 + - -0.3881397616 + - - -1.1436365441 + - 0.3254881485 + - 0.7749160696 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.18352498957874 class: ThermoData xyz_dict: coords: @@ -57,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.16950799967007 + value: 14.169507999670069 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index 4ca84909c6..aecbd7b357 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.59070637542756 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1813665544 + - 0.269582259 + - 0.0005280441 + - - 0.8588302244 + - 0.6913996484 + - -0.0011041882 + - - -0.1741066383 + - -0.1865047312 + - -0.0002028455 + - - 0.1687283222 + - -1.4805517192 + - -0.000104782 + - - -1.7457179079 + - 0.3629067577 + - 0.000213525 + - - 2.6618126977 + - 0.5935490732 + - 0.829263247 + - - 2.663790844 + - 0.5939314396 + - -0.8268807783 + - - 0.6122683053 + - 1.6675117938 + - 0.0003202393 + - - -0.5639989352 + - -2.163309523 + - 0.0001740089 + - - 1.1397777367 + - -1.7421738378 + - -0.000309561 + 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: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index 2a95d5742b..12fabb113c 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -46,6 +46,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.18228482282297 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5913390314 + - -0.0247540676 + - 0.0694048623 + - - -0.7337509718 + - 0.1511888454 + - -0.0230429354 + - - 1.0151762218 + - -0.9011165118 + - -0.1987602755 + - - 1.1301362567 + - 0.7953522373 + - -0.152864599 + - - -1.1484288952 + - -0.7792791697 + - 0.0270913864 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index 9f624fb8ed..3a6ca6b8ca 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -39,6 +39,40 @@ calculated_data: - N - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.85410879352116 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1120943289 + - -0.1387869675 + - 0.0 + - - -0.1093437632 + - 0.0162582023 + - -0.0 + - - -1.2276406482 + - 0.0131221578 + - -0.0 + - - 1.5742305781 + - 0.7658462516 + - -0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index 3341d02c72..5d0d834a2d 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.16497104604561 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0709033206 + - - 0.0 + - 0.0 + - -1.2053564494 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index 20ccc74256..3faa271464 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -33,6 +33,35 @@ calculated_data: - C - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.398267756557633 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 2.4838e-06 + - -0.4954938664 + - - 0.0 + - -1.0283e-06 + - 0.6481380636 + - - 1.0e-10 + - -7.7043e-06 + - -1.5640032464 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index e0cae1b858..433a0509a3 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - F - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.21257011291112 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.091904165 + - - 0.0 + - 0.0 + - -0.827137485 + isotopes: + - 19 + - 1 + symbols: + - F + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index 78e027fc16..d90d083df1 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -33,6 +33,35 @@ calculated_data: - C - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.17366045129539 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -8.38991e-05 + - 0.7354444736 + - - 0.0 + - 0.0001558396 + - -0.4270685964 + - - -0.0 + - -0.000587483 + - -1.4231866666 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index caff19035a..ce2fedc9f2 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -39,6 +39,40 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.65466040975329 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7022869904 + - -0.1155321467 + - -0.0566780822 + - - 0.7022869904 + - 0.1155321467 + - -0.0566780822 + - - -1.0166624481 + - 0.6384555562 + - 0.4534246578 + - - 1.0166624481 + - -0.6384555562 + - 0.4534246578 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -113,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.490321236602583 + value: -27.490321236602576 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index 524c266cc0..eaaba83304 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -10,7 +10,36 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.3826453050561724 + value: -5.382645305056169 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1025762289 + - - -0.96735781 + - -0.0 + - -0.8206098311 + - - 0.96735781 + - 0.0 + - -0.8206098311 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.892177222551838 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 8e7b0a16b5..7a5c0c78f0 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.73465986911778 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1072197767 + - - 0.0 + - 0.0 + - -0.8577582133 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index d77fc865d8..e57d9f6629 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -40,13 +40,47 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.614977814609404 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1123500657 + - -0.0181662831 + - -0.0 + - - -0.1330926203 + - 0.4204633618 + - 0.0 + - - -1.1513711111 + - -0.1734074029 + - 0.0 + - - 1.1107240849 + - -0.9901906824 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.57201274614674 + value: -29.572012746146726 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index 99bfa6cbbe..328fc4fd40 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.89051436798835 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1079453844 + - - 0.0 + - 0.0 + - -0.8635630756 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index b9c181e383..712af7a987 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.702097794014492 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6776944613 + - -8.5199e-06 + - -0.1511711002 + - - 0.7139649306 + - 9.9311e-06 + - 0.1397051791 + - - -1.0429099912 + - -0.8120275949 + - 0.3352394208 + - - -1.0429133971 + - 0.8120610204 + - 0.3351530068 + - - 1.1179651721 + - -5.3235e-05 + - -0.7298361591 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index ed07ca1939..13607506ad 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -13,7 +13,46 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.6265301304848423 + value: -3.6265301304848405 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6802022427 + - -0.027589408 + - 0.0620575211 + - - -0.6667200116 + - 0.1254921451 + - -0.021196773 + - - 1.2343887143 + - 0.884846347 + - -0.0988015719 + - - 1.1136409885 + - -0.9950048091 + - -0.1621754247 + - - -1.095483066 + - -0.7282422505 + - 0.0582060541 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.9301545852067368 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index f02585601a..6052e9214a 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -40,6 +40,40 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.656104713105165 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7018518897 + - 0.2257939786 + - 0.0 + - - -0.5443287965 + - -0.155066462 + - -0.0 + - - 1.2518822804 + - -0.7425970874 + - -0.0 + - - -1.1083632468 + - 0.6283649113 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index d37b053606..8996033b60 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 169.64844165646193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.621457083 + - -0.03357112 + - -0.0 + - - -0.6084368169 + - 0.1298906201 + - 0.0 + - - 1.069156408 + - -1.0300917694 + - 0.0 + - - 1.2226878651 + - 0.8757530401 + - -0.0 + - - -1.1530922358 + - -0.683359511 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index 952e11b3ae..66805c741e 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -39,6 +39,40 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 142.88790222433835 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1008085054 + - 0.1103288309 + - 0.0 + - - -0.1098894013 + - -0.0091723959 + - -0.0 + - - -1.2280942106 + - -0.0176694272 + - -0.0 + - - 1.6776220496 + - -0.686240854 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index d187cc4cb8..84dcea2311 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -33,6 +33,35 @@ calculated_data: - O - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.413564613370248 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0792132461 + - 0.1176587979 + - -0.0 + - - -0.5890586248 + - -0.0084648817 + - 0.0 + - - 1.3802906534 + - -0.7973673944 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index 7be710f513..4c347ef41c 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -33,6 +33,35 @@ calculated_data: - O - F - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.43539623588523 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.685706258 + - 0.1199301726 + - -0.0 + - - -0.7131374655 + - -0.0159921264 + - 0.0 + - - 0.9325871257 + - -0.8155122436 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index 696bab4915..bd40841170 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - O - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.90475693681151 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7912933888 + - - 0.0 + - 0.0 + - -0.7033719012 + isotopes: + - 16 + - 19 + symbols: + - O + - F LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index b2683023ed..c87f62a58c 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -10,7 +10,31 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 85.236655680971 + value: 85.23665568097094 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.12978089 + - - 0.0 + - 0.0 + - -0.90846623 + isotopes: + - 14 + - 1 + symbols: + - N + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 85.50032701437222 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index b6a21c0d6b..bad2e582d5 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -40,6 +40,40 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.86201747836752 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6318904114 + - 0.123082957 + - -0.0 + - - -0.58487548 + - 0.0996161538 + - -0.0 + - - 1.4069132322 + - -0.6547589555 + - 0.0 + - - -1.1041273409 + - -0.7810518631 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index 1c84468329..5906734e0d 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.210904683229532 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2690893092 + - -0.6767380948 + - 2.2869e-06 + - - 2.43108e-05 + - 0.1253968802 + - -3.819e-07 + - - 0.000300289 + - 1.4524497921 + - 2.6807e-06 + - - -1.2693529814 + - -0.6762676452 + - -1.883e-06 + - - 1.3133209875 + - -1.328057502 + - -0.8777393902 + - - 1.3141494504 + - -1.3265525153 + - 0.8788245359 + - - 2.1528507292 + - -0.0389901798 + - -0.0009517219 + - - -0.9242592331 + - 2.018391592 + - 0.0001348055 + - - 0.9250662234 + - 2.0180377346 + - -0.0001428678 + - - -2.1528954392 + - -0.0382086652 + - 0.0008635043 + - - -1.3146741688 + - -1.3261359906 + - -0.8787755149 + - - -1.3139241158 + - -1.3275300679 + - 0.877770433 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index 3cfc2ab112..df4382c75c 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -39,6 +39,40 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.03235280146906 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1545877895 + - -0.1213480783 + - -0.0 + - - -0.0450982281 + - 0.016687466 + - 0.0 + - - -1.2048476502 + - 0.0158272914 + - 0.0 + - - 1.8272560435 + - 0.6226934207 + - 0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index f3869f6ecd..77afcd9045 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -39,6 +39,40 @@ calculated_data: - N - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.06333308164585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -8.29574e-05 + - 1.1699510177 + - - -0.0 + - 8.40527e-05 + - 0.0190803177 + - - 0.0 + - -2.8391e-05 + - -1.1731407123 + - - -0.0 + - 0.0001365039 + - 2.2318573677 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index 2129938cc9..b0f3ee14af 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -20,7 +20,86 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.89255609741921 + value: 19.892556097419202 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.656450187 + - -1.3939292378 + - 3.487e-05 + - - -0.5167150882 + - 0.1004233327 + - 1.73057e-05 + - - -1.5781344447 + - 0.9057135092 + - -5.23945e-05 + - - 0.8342068265 + - 0.6782084036 + - 7.44712e-05 + - - 1.970970698 + - -0.0094393899 + - -5.81136e-05 + - - -1.7056888427 + - -1.6871820076 + - -0.0001278661 + - - -0.1789346534 + - -1.8316674461 + - -0.8801025201 + - - -0.1792085972 + - -1.8316084524 + - 0.8803527314 + - - -2.5883177092 + - 0.5139009444 + - -0.0001347651 + - - -1.4664260297 + - 1.9840951134 + - -4.66549e-05 + - - 0.8758294714 + - 1.7642489792 + - 0.0002147873 + - - 1.9908605106 + - -1.0931375572 + - -0.0002255141 + - - 2.9286190226 + - 0.4954907199 + - -2.70314e-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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.103923404461288 class: ThermoData xyz_dict: coords: @@ -99,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.498938326476264 + value: 55.498938326476235 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index 63596a8052..98484708c6 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -45,13 +45,52 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.219701361755737 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.2042973682 + - - 0.0 + - 0.0 + - -0.1033477218 + - - 0.0 + - 0.0 + - -1.2586717918 + - - 0.94090873 + - 0.0 + - 1.7318382282 + - - -0.94090873 + - 0.0 + - 1.7318382282 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.957951838290159 + value: 4.957951838290158 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index cb26325862..9c003a1b1d 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -57,6 +57,55 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.026360203826925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1859946304 + - -0.5883545182 + - -0.0 + - - 1.2176548973 + - 0.022614474 + - 0.0 + - - 4.948e-07 + - 0.8348403268 + - 0.0 + - - -1.2176696528 + - 0.0226419895 + - -0.0 + - - -2.1859834396 + - -0.5883699382 + - -0.0 + - - 3.6141e-06 + - 1.4782452268 + - -0.88225063 + - - 3.6141e-06 + - 1.4782452268 + - 0.88225063 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index ccc0a612c4..4bfc17c134 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -73.78596953219837 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.33536408 + - 0.0 + - 0.9779483728 + - - 1.17789729 + - 0.0 + - 0.3038854128 + - - 1.20751733 + - 0.0 + - -1.0771198372 + - - 0.0 + - 0.0 + - -1.7587123572 + - - -1.20751733 + - 0.0 + - -1.0771198372 + - - -1.17789729 + - -0.0 + - 0.3038854128 + - - -2.33536408 + - -0.0 + - 0.9779483728 + - - -0.0 + - -0.0 + - 1.0253520128 + - - 2.1572721 + - 0.0 + - -1.5943122072 + - - 0.0 + - 0.0 + - -2.8416910272 + - - -2.1572721 + - 0.0 + - -1.5943122072 + - - -0.0 + - -0.0 + - 2.1062198928 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index 04378d8ac0..d050a9d48c 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.333108831280327 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.39734e-05 + - 3.40665e-05 + - 9.86161e-05 + - - 1.0146840203 + - -0.2147949397 + - 0.3321533414 + - - -0.7105470564 + - -0.5073918644 + - 0.6507783699 + - - -0.1751197744 + - 1.0741608078 + - 0.0386785864 + - - -0.1292810299 + - -0.3521784025 + - -1.0222019946 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 7979c40bf3..33175a1914 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.456087110011559 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1460760925 + - -0.0206079701 + - 2.3406e-06 + - - -0.657313633 + - 0.0867310122 + - 4.131e-07 + - - 1.5162930943 + - -0.5203659631 + - 0.8930084712 + - - 1.5162495253 + - -0.5208866648 + - -0.8927292085 + - - 1.5138474945 + - 1.0046254673 + - -0.0003082076 + - - -0.9058285404 + - -1.2274212136 + - 8.2917e-06 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 0d97ef2bd9..4b5513228c 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -39,13 +39,47 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.15980331824903 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0001255131 + - 6.42654e-05 + - -0.1508553675 + - - 0.3710933945 + - -0.9452966485 + - 0.3015223887 + - - -1.0041183121 + - 0.1514567461 + - 0.3019490245 + - - 0.6337779962 + - 0.7934543102 + - 0.3016607918 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.37422197102511 + value: 62.37422197102509 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index d4f0a4d642..86806dfde3 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.583845985526604 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5833457958 + - -0.0290525126 + - -0.0 + - - -0.6638340024 + - 0.1541550505 + - 0.0 + - - 1.2427811245 + - 0.8395486678 + - 0.0 + - - 1.068076453 + - -1.0106339253 + - -0.0 + - - -1.1640943356 + - -0.7336850203 + - -0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index dc0a5db06c..0100d3f376 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -13,7 +13,51 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.65522881334496 + value: -47.65522881334495 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6602467185 + - -0.0203041404 + - 3.569e-07 + - - -0.7439702064 + - 0.1219180782 + - 4.6e-07 + - - 1.0244799838 + - -0.5439609585 + - 0.8912210195 + - - 1.0831998121 + - 0.9837158288 + - -0.0001535333 + - - 1.0244503693 + - -0.5442212412 + - -0.8910779631 + - - -1.1418488254 + - -0.7490534124 + - 4.6554e-06 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.8926964524932 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index 03683886d5..db9dd6c241 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -12,7 +12,46 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.493725541891155 + value: -30.49372554189114 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5318283386 + - 7.21535e-05 + - 2.79373e-05 + - - -0.7884980204 + - -1.12427e-05 + - 3.99542e-05 + - - 1.0393728266 + - -0.4805722104 + - 0.9031461939 + - - 1.0390254341 + - 1.0226430918 + - -0.0358557908 + - - 1.0386158711 + - -0.5424138607 + - -0.8677776605 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.346383067425997 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index f5858a6c61..38c90b2c52 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -46,6 +46,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.863805497547269 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5718164257 + - -5.6597e-06 + - -0.0130860913 + - - 0.7875129754 + - -1.5199e-06 + - -0.0076640912 + - - -1.001826847 + - -0.9081710976 + - -0.4563738187 + - - -0.8655599504 + - 0.0002108787 + - 1.0529048477 + - - -1.0018184517 + - 0.9080063359 + - -0.4567017522 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -130,7 +169,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.6946588669690232 + value: 3.6946588669690215 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index 2a286876a6..1be7e30c86 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -75,13 +75,77 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.422779573577081 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1471246263 + - -0.6399792104 + - 0.0939010442 + - - 1.2418593279 + - 0.0521093746 + - -0.0336553471 + - - 0.0633837303 + - 0.927693886 + - -0.2041352618 + - - -1.0751726984 + - 0.434912323 + - 0.4282636283 + - - -1.5595824803 + - -0.7674555694 + - -0.1334163748 + - - -0.0947634936 + - 1.0695978322 + - -1.281819719 + - - 0.2896938109 + - 1.8984170075 + - 0.2379240982 + - - -1.7944618297 + - -0.6377163322 + - -1.1968082025 + - - -2.4684423256 + - -1.0228569525 + - 0.406888155 + - - -0.8344804255 + - -1.5809718139 + - -0.022358765 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.86201807581663 + value: 12.862018075816628 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index 2bd857a159..0b16c82541 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.56712129765841 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6310482298 + - 2.039e-07 + - -0.0001446182 + - - 0.7493715886 + - -1.197e-07 + - 1.48483e-05 + - - -0.9860437195 + - -0.893765523 + - -0.5162517717 + - - -0.9859691384 + - -0.000653444 + - 1.0321065034 + - - -0.9860420608 + - 0.8944188208 + - -0.5151206572 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index fbe1afb53b..6db0a007a9 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -86.03317802106218 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3593696008 + - -0.3972140345 + - -9.0592e-06 + - - 0.4728580345 + - 0.7242251462 + - 6.857e-07 + - - -0.8251933424 + - 0.4309907496 + - 3.06381e-05 + - - -1.2925751427 + - -0.6698647812 + - -7.1755e-06 + - - 1.1988833549 + - -1.0098008743 + - -0.8869861357 + - - 2.3626342974 + - 0.0197216328 + - -0.0008882263 + - - 1.200097926 + - -1.0088186771 + - 0.8878723716 + - - -1.4089362627 + - 1.3613547075 + - -7.55653e-05 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index 89922c8af1..159b622709 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -14,7 +14,56 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.578382498708763 + value: -29.57838249870875 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1192555199 + - -0.2197862389 + - -0.0214958028 + - - -0.0258564028 + - 0.598706132 + - 0.0194778562 + - - -1.1506678494 + - -0.2682915943 + - 0.1013403559 + - - 1.9611951011 + - 0.4735395324 + - -0.0318249814 + - - 1.1378603185 + - -0.8376041551 + - -0.9247625002 + - - 1.1775982536 + - -0.8569636529 + - 0.8645112364 + - - -1.5799927749 + - -0.1035705924 + - -0.7454946353 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.940854233183302 class: ThermoData xyz_dict: coords: @@ -161,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.272153975649793 + value: -26.272153975649786 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index 119a6d231e..7ea247e608 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.74077621847579 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4549670546 + - -1.2351010226 + - -2.074e-05 + - - -0.6095599206 + - -0.0463932706 + - 0.0001038138 + - - -1.6183248018 + - 0.5845830309 + - -5.5957e-05 + - - 0.5256657539 + - 0.7448751505 + - 1.74382e-05 + - - 1.7467279003 + - 0.003659714 + - -2.37096e-05 + - - 1.8281920951 + - -0.6143084416 + - 0.893031648 + - - 1.8280695793 + - -0.614422035 + - -0.8930110607 + - - 2.5112991883 + - 0.7766678164 + - -0.0001309558 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index 7411456471..b585e971ea 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.409237711525714 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6254041578 + - -0.1323805379 + - 0.0001062402 + - - 0.3519850071 + - 0.5044051397 + - -0.0001448036 + - - -0.6692507799 + - -0.4323653363 + - -0.0001917345 + - - -1.7148556801 + - 0.0806668433 + - 0.0001655775 + - - 2.1689483164 + - 0.1772745948 + - -0.8921827981 + - - 1.497215495 + - -1.2155213153 + - 0.0008737715 + - - 2.1691320855 + - 0.1785114377 + - 0.8918475363 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index b66711033f..99d429db59 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.04905382668252 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9874576974 + - -0.718214389 + - -0.13451529 + - - 1.3196952766 + - 0.5996316195 + - 0.2343590311 + - - -0.107653811 + - 0.7045285988 + - -0.2615906055 + - - -0.8882596264 + - -0.2911699249 + - 0.3545891209 + - - -2.2237567478 + - -0.272522923 + - -0.0668056188 + - - 1.439665489 + - -1.5613503316 + - 0.2870885231 + - - 2.0223013329 + - -0.8501838726 + - -1.2191501819 + - - 3.0121037533 + - -0.7583084844 + - 0.2390264766 + - - 1.3185353358 + - 0.7292932803 + - 1.3203267824 + - - 1.8832910348 + - 1.4394259076 + - -0.1829355269 + - - -0.5201188933 + - 1.6985185687 + - -0.0318594641 + - - -0.1416288157 + - 0.5809733131 + - -1.3562103596 + - - -2.7465214026 + - -1.0727781069 + - 0.455803051 + - - -2.3075832738 + - -0.4409188941 + - -1.1491330545 + - - -2.7084220408 + - 0.6841505821 + - 0.1716456856 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index 69c72f25d3..093e48e142 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -40,6 +40,40 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.13488253198877 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.38811e-05 + - -6.08089e-05 + - -0.0 + - - -1.0035672784 + - -0.3977856528 + - 0.0 + - - 0.1571925071 + - 1.0680092714 + - 0.0 + - - 0.8465780579 + - -0.6698587649 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index 774099963f..66c90bf582 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -13,7 +13,51 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.682435594021335 + value: 33.68243559402132 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6028391066 + - -0.014991104 + - -5.508e-07 + - - -0.8102974924 + - 0.1424172774 + - 2.2281e-06 + - - 1.0842849312 + - -0.5415164488 + - -0.8827336787 + - - 1.0910141951 + - 0.9792658018 + - -0.0001187114 + - - 1.0843243484 + - -0.5413212847 + - 0.8828374582 + - - -1.2045756679 + - -0.8034023861 + - 2.6395e-06 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.362324134191496 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index ebe7eb4b87..6e09d8e166 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.90553216581491 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6247642055 + - -0.0128737733 + - 4.25442e-05 + - - -0.7979169163 + - 0.1530220402 + - 2.93867e-05 + - - 0.9607027364 + - -0.5818407337 + - -0.8789617969 + - - 1.1256497939 + - 0.9554843275 + - 0.0012577611 + - - 0.9608177574 + - -0.5843972999 + - 0.8773071532 + - - -1.2103371063 + - -0.7831579356 + - -6.40896e-05 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index bf26d063bd..2e9c920ee7 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.436183033084006 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7034568204 + - -3.078e-07 + - 0.0173328993 + - - 0.7462502479 + - 4.169e-07 + - -0.1196886677 + - - -1.114275867 + - 0.8778034019 + - -0.4842535012 + - - -1.0734323216 + - -2.63416e-05 + - 1.0516386688 + - - -1.1142770284 + - -0.87777723 + - -0.484296915 + - - 1.1494856191 + - 0.8126689143 + - 0.3253693233 + - - 1.149488785 + - -0.8126698164 + - 0.325365702 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index e047294f70..6ec8c900a6 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.948021928865334 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2177531347 + - -1.9549e-06 + - 0.0482575509 + - - -0.75487346 + - -8.923e-07 + - -0.3605320721 + - - 0.0544362126 + - -1.1892248031 + - 0.1591303596 + - - 1.5211014381 + - -0.7749202547 + - -0.0292848318 + - - 1.5211414288 + - 0.7748963843 + - -0.0291305273 + - - 0.0544397351 + - 1.1892785175 + - 0.1590194949 + - - -2.7374273995 + - 0.8823158242 + - -0.3321888766 + - - -2.3142927637 + - -0.0002721888 + - 1.1379294362 + - - -2.7375004014 + - -0.8821093934 + - -0.3325859962 + - - -0.6937829014 + - -7.09294e-05 + - -1.4569253191 + - - -0.1678911736 + - -1.3284707112 + - 1.2230788933 + - - -0.1922341765 + - -2.1259708679 + - -0.3449178931 + - - 2.1627450329 + - -1.1872885803 + - 0.7505680996 + - - 1.9033449109 + - -1.1537468564 + - -0.9793750265 + - - 1.9036881091 + - 1.1538686803 + - -0.9790337501 + - - 2.1626023866 + - 1.1870086781 + - 0.7510003711 + - - -0.1680391834 + - 1.3286465605 + - 1.2229096758 + - - -0.1921657598 + - 2.1259278035 + - -0.3452194594 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index 8bb6e0db3d..fc06cb648b 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -45,6 +45,45 @@ calculated_data: - F - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.6175993828091 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5010426623 + - - -1.09971203 + - -0.0 + - -0.2894362977 + - - 1.09971203 + - 0.0 + - -0.2894362977 + - - 0.0 + - -0.91241742 + - 1.1017986923 + - - -0.0 + - 0.91241742 + - 1.1017986923 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index 06412c5c85..caeff9cfa8 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -11,7 +11,36 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 93.32140234361337 + value: 93.32140234361331 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1042383875 + - - -0.99641866 + - -0.0 + - -0.3127151625 + - - 0.99641866 + - 0.0 + - -0.3127151625 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 93.42948328332903 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyleneamidogen anion.yml b/input/reference_sets/main/Methyleneamidogen anion.yml index 6e0a102d21..964d212dee 100644 --- a/input/reference_sets/main/Methyleneamidogen anion.yml +++ b/input/reference_sets/main/Methyleneamidogen anion.yml @@ -39,6 +39,40 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.03676100342988 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4856898313 + - - 0.0 + - 0.0 + - -0.7488910987 + - - 0.92902259 + - 0.0 + - 1.1640493513 + - - -0.92902259 + - 0.0 + - 1.1640493513 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index eacd8221d6..6549b88d85 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -40,13 +40,47 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.491808027251544 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.501043598 + - - 0.0 + - 0.0 + - -0.735272212 + - - 0.93764286 + - 0.0 + - 1.070321948 + - - -0.93764286 + - 0.0 + - 1.070321948 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.17512709900862 + value: 58.17512709900859 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index b1697cd649..df7cad02ee 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - C - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.3956631503176 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1603638729 + - - 0.0 + - 0.0 + - -0.9621832371 + isotopes: + - 12 + - 1 + symbols: + - C + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index 1b05f4a9ee..93dd5f3f13 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -39,6 +39,40 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 261.3592221807573 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.53198e-05 + - -7.77517e-05 + - -0.0 + - - 0.2671754796 + - 1.0588514176 + - -0.0 + - - -1.0506758051 + - -0.2980323104 + - -0.0 + - - 0.7838922441 + - -0.7603525969 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index 004e7f436b..2ad9769c63 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.682276964439833 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0338019381 + - -0.2162713407 + - 1.38e-08 + - - -0.0624770961 + - 0.6061128681 + - 2.233e-07 + - - -1.2195742698 + - -0.2761736324 + - -7.88e-08 + - - 1.0545925547 + - -0.8760834199 + - -0.8887738938 + - - 1.9444081562 + - 0.4102758101 + - -5.3918e-06 + - - 1.054598588 + - -0.8760782316 + - 0.8887780463 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index b261aa040b..82de93967c 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.451916489087069 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0842066629 + - -0.1794465557 + - 1.991e-07 + - - -0.1598999247 + - 0.5373070053 + - 1.9618e-06 + - - -1.1713792404 + - -0.2763089217 + - -6.821e-07 + - - 1.1410756206 + - -0.7957876209 + - 0.8963269207 + - - 1.1408761246 + - -0.7961302062 + - -0.8961016379 + - - 1.8630415977 + - 0.5806124922 + - -0.0002367155 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 8bc42f3338..ea9e454801 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.19861142497898 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7715826758 + - -0.2876349111 + - 0.1768561348 + - - -0.5048570339 + - 0.1567595172 + - -0.5026825195 + - - 1.0742862302 + - -0.5271651761 + - 0.0565481215 + - - 0.3884339216 + - 1.1378868825 + - 0.1506783917 + - - -1.6231899577 + - -0.366493035 + - 1.254732108 + - - -2.5723046166 + - 0.4320744144 + - -0.0144690723 + - - -2.0961494063 + - -1.260743719 + - -0.1935159049 + - - -0.568362321 + - 0.2325484229 + - -1.5835660309 + - - 0.8810751007 + - 1.8821382145 + - -0.4628845495 + - - 0.1183862463 + - 1.4730495889 + - 1.1458214638 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index b7c32f5646..46227631f5 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -39,6 +39,40 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -72.94334138584402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0788076653 + - 0.6234546563 + - -0.0 + - - -2.991e-06 + - 4.08728e-05 + - -0.0 + - - -1.0794066793 + - 0.6224142392 + - -0.0 + - - 0.0006016311 + - -1.2459046593 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index b19f8add41..1885103770 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -45,6 +45,45 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.536956528127735 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1031314625 + - 0.5643378138 + - -0.0 + - - -0.1421548988 + - -0.0353343313 + - 0.0 + - - -0.1424277628 + - -1.2363002568 + - -0.0 + - - -1.050600862 + - 0.7262341434 + - 0.0 + - - 1.71426159 + - -0.1868332841 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index e95e69e4b6..37fb59448a 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - N - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.967812893719923 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6078430293 + - - 0.0 + - 0.0 + - -0.5318626507 + isotopes: + - 14 + - 16 + symbols: + - N + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index 2f58511fef..e545b27107 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -10,7 +10,31 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 105.5734151672602 + value: 105.57341516726014 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6237707485 + - - 0.0 + - 0.0 + - -0.5346606415 + isotopes: + - 12 + - 14 + symbols: + - C + - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 105.50448447541487 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index 84a89466b7..2dc587d394 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -10,7 +10,36 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.148210720723775 + value: -43.14821072072375 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4577409461 + - - -1.05956872 + - -0.0 + - -0.2002616639 + - - 1.05956872 + - 0.0 + - -0.2002616639 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.96750578884032 class: ThermoData xyz_dict: coords: @@ -39,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.663655446339988 + value: -23.663655446339984 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index ce2d01ce76..e560a6d8b9 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.433702858465102 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2759765729 + - -1.0727030369 + - -2.27065e-05 + - - 1.7152064486 + - -1.00188e-05 + - 1.279e-07 + - - 2.2760849541 + - 1.0726339723 + - 2.24198e-05 + - - 0.2399849787 + - 4.62685e-05 + - 2.179e-07 + - - -0.4261285288 + - -1.2118710894 + - 8.5559e-06 + - - -1.8108707255 + - -1.2038091532 + - 9.4087e-06 + - - -2.5010814114 + - 9.359e-06 + - -9.31e-08 + - - -1.8108794972 + - 1.2038538875 + - -9.4443e-06 + - - -0.4261239538 + - 1.2119443012 + - -8.3004e-06 + - - 0.1379822914 + - -2.1335480076 + - 1.31946e-05 + - - -2.3520465016 + - -2.1415171517 + - 1.66945e-05 + - - -3.5844158519 + - -0.0001779746 + - -3.442e-07 + - - -2.3521294914 + - 2.1414406497 + - -1.71101e-05 + - - 0.1382670254 + - 2.1333836926 + - -1.31046e-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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index c7b3dc1547..f476c1b50f 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -34,6 +34,35 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.97219361677578 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3177832417 + - - -1.09055698 + - -0.0 + - -0.1390301683 + - - 1.09055698 + - 0.0 + - -0.1390301683 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index 7daadf7698..5ba0b8f61a 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.947674606121804 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3145381747 + - 0.0003692036 + - -0.0033470209 + - - 0.1731558492 + - -8.002e-07 + - -0.0098742426 + - - 0.7258112322 + - 1.0751936334 + - 0.0024861389 + - - 0.7250535485 + - -1.0755848781 + - 0.0024846337 + - - -1.6564362827 + - -0.9024102443 + - -0.4985506364 + - - -1.6192223002 + - -0.0025671093 + - 1.0416633829 + - - -1.6561215598 + - 0.9058976898 + - -0.4936771042 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index deea96bc29..08b21b94cc 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -33,6 +33,35 @@ calculated_data: - O - N - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 229.919011805478 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 6.1e-09 + - -1.10870665 + - - 0.0 + - -1.39e-08 + - 0.0 + - - 0.0 + - 6.1e-09 + - 1.10870665 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index 791bb953df..af3dd005b9 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -40,6 +40,40 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.47045395860143 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6497663192 + - -1.019402958 + - -0.0 + - - -0.058746947 + - 3.8785e-06 + - 0.0 + - - 0.6497001923 + - 1.0194363519 + - -0.0 + - - -1.2480629329 + - -3.67876e-05 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index bdd466e347..7160546859 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -33,13 +33,42 @@ calculated_data: - Cl - N - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.522824605317725 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0482917181 + - -0.061724329 + - -0.0 + - - -0.7944798803 + - 0.5242193179 + - 0.0 + - - -1.5324500057 + - -0.3275277041 + - -0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.018682434702179 + value: -3.018682434702178 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index dbb8dcdff0..72d99e8dae 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -33,6 +33,35 @@ calculated_data: - N - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.93528626911932 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5553972202 + - 0.1578429576 + - -0.0 + - - -0.6183694846 + - -0.0414761492 + - -0.0 + - - 1.059175335 + - -0.7730915101 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index 6308e5e82c..10f48ab583 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -39,6 +39,40 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.862177647568952 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1578181358 + - -0.5163750842 + - 0.0 + - - -1.0457443545 + - 0.2525138373 + - -0.0 + - - 1.0699280074 + - 0.0701548125 + - 0.0 + - - 0.9112577274 + - 1.0332763912 + - -0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index ae4bf02b8f..9cdffb5048 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -33,6 +33,35 @@ calculated_data: - N - N - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.684144309574865 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -3.70181e-05 + - 1.1875498436 + - - 0.0 + - 7.21022e-05 + - 0.0730019236 + - - -0.0 + - -3.06986e-05 + - -1.1029827964 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index 5ea8d898f7..d2d4967eea 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -40,6 +40,40 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.901910364680772 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5360096932 + - -0.0241834274 + - 0.0 + - - 0.7287427114 + - 0.0060204298 + - -0.0 + - - -1.0389369197 + - 0.0605602769 + - -0.87474436 + - - -1.0389369197 + - 0.0605602769 + - 0.87474436 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index 0ffce576e7..7ac32a3924 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -39,6 +39,40 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.196856251516647 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.2467405738 + - - 0.0 + - 0.0 + - -0.5860022363 + - - 1.0778907593 + - 0.0 + - -1.0682834302 + - - -1.0778907593 + - -0.0 + - -1.0682834302 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index 1f0ae4f811..b08f10d473 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -63,6 +63,60 @@ calculated_data: - S - S - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.259922420076965 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.166594763 + - 0.8647964716 + - 0.4963530225 + - - 0.9181856746 + - 2.1410330579 + - -0.4967630175 + - - -0.8645605664 + - 2.1661908547 + - 0.4967459125 + - - -2.1414411116 + - 0.9184124588 + - -0.4963359175 + - - -2.166594763 + - -0.8647964716 + - 0.4963530225 + - - -0.9181856746 + - -2.1410330579 + - -0.4967630175 + - - 0.8645605664 + - -2.1661908547 + - 0.4967459125 + - - 2.1414411116 + - -0.9184124588 + - -0.4963359175 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index f62ac15b50..7c5399e342 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -70.07984898128721 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.34507346 + - 0.0 + - 1.6981596431 + - - 0.69322522 + - 0.0 + - 0.5330017731 + - - 1.39184007 + - 0.0 + - -0.6560140669 + - - 0.6928657 + - 0.0 + - -1.8548608869 + - - -0.6928657 + - 0.0 + - -1.8548608869 + - - -1.39184007 + - 0.0 + - -0.6560140669 + - - -0.69322522 + - 0.0 + - 0.5330017731 + - - -1.34507346 + - 0.0 + - 1.6981596431 + - - 2.47389167 + - 0.0 + - -0.6257716469 + - - 1.23740893 + - 0.0 + - -2.7904260569 + - - -1.23740893 + - 0.0 + - -2.7904260569 + - - -2.47389167 + - 0.0 + - -0.6257716469 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index ad6eae5638..4273805b7b 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -17,7 +17,71 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.41947630152693 + value: -18.419476301526927 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0020393455 + - -1.063281315 + - -0.0 + - - 0.0013692372 + - -0.0651080999 + - -1.03072128 + - - -0.0012949872 + - 1.0710380998 + - 0.0 + - - 0.0013692372 + - -0.0651080999 + - 1.03072128 + - - 0.8946088973 + - -0.1341620538 + - -1.65805031 + - - -0.8873406933 + - -0.1343357836 + - -1.66429864 + - - -0.891954601 + - 1.6961293257 + - 0.0 + - - 0.8850720344 + - 1.7021854692 + - 0.0 + - - -0.8873406933 + - -0.1343357836 + - 1.66429864 + - - 0.8946088973 + - -0.1341620538 + - 1.65805031 + 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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.049279176804696 class: ThermoData xyz_dict: coords: @@ -209,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.54241827219541 + value: -15.542418272195405 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index 7d43f272e2..b6b365c2d4 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -14,7 +14,56 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.950409503940172 + value: -11.950409503940165 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.72918382 + - 0.0 + - 0.367657915 + - - 0.0 + - 0.0 + - -0.845290815 + - - -0.72918382 + - 0.0 + - 0.367657915 + - - 1.26482849 + - 0.91896625 + - 0.587607885 + - - 1.26482849 + - -0.91896625 + - 0.587607885 + - - -1.26482849 + - 0.91896625 + - 0.587607885 + - - -1.26482849 + - -0.91896625 + - 0.587607885 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.52888078252317 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index 980e739631..b9f69d9d1a 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -40,6 +40,40 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.78888419665224 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2513172579 + - -0.1233757037 + - -0.0 + - - -0.0231563603 + - 0.0345562166 + - -0.0 + - - -1.1890156661 + - 0.0079164548 + - 0.0 + - - 2.1431599437 + - 0.4695852842 + - -0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index a81f4e67fe..26c8ce9042 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -33,13 +33,42 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 197.6452468903045 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.4901e-06 + - 0.0 + - 0.5130504487 + - - 3.5559e-06 + - 0.0 + - -0.5860853913 + - - 2.84939e-05 + - 0.0 + - 1.6103804387 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 209.1869576581644 + value: 209.18695765816432 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index 3d2d4d528e..39015ab71f 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -39,6 +39,40 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 144.0165460581063 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.68486e-05 + - 2.405e-06 + - 0.0693189045 + - - 0.9415900298 + - 0.0286029871 + - -0.1848747499 + - - -0.4460814383 + - -0.8296427401 + - -0.1848358848 + - - -0.49564338 + - 0.8010205132 + - -0.1848406016 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index 74b78d7fa9..5239957490 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -33,6 +33,35 @@ calculated_data: - F - O - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.418843419418626 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.08603975 + - 0.0 + - 0.2617734646 + - - -0.0 + - -0.0 + - -0.5889902954 + - - -1.08603975 + - 0.0 + - 0.2617734646 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index 6a53e01874..b259a44601 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -33,6 +33,35 @@ calculated_data: - O - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.43647542576346 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.05930237 + - -0.0 + - 0.21205874 + - - 0.0 + - 0.0 + - -0.42411748 + - - -1.05930237 + - -0.0 + - 0.21205874 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index f6ab1015df..123f6d3705 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -39,6 +39,40 @@ calculated_data: - O - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.1112251146095698 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4937573367 + - -0.3089672661 + - -0.1226719864 + - - 0.4837676119 + - 0.6415589217 + - 0.0273131677 + - - -1.029453346 + - -0.1233062226 + - -0.0016979215 + - - 1.6805072932 + - -0.5645274603 + - 0.791735215 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -113,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.8871202226714616 + value: 3.88712022267146 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index f6aa21354c..a7bdcad69b 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -45,6 +45,45 @@ calculated_data: - N - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.527244336127421 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2708546075 + - -0.4665787809 + - 1.211e-06 + - - 0.5287109693 + - 0.7212100638 + - 0.0001106069 + - - -0.813404616 + - 0.5417229744 + - -0.0001902679 + - - -1.158448999 + - -0.5853777477 + - 0.0001313248 + - - 0.5648996896 + - -1.1460891032 + - -0.0006132664 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index 29420429d1..664c4307f8 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.80503033162615 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1683453445 + - -0.7483393644 + - -0.0 + - - 1.1913457933 + - 0.6463953354 + - 0.0 + - - -0.0001212278 + - 1.362351855 + - 0.0 + - - -1.1914487947 + - 0.6461902184 + - 0.0 + - - -1.1681800597 + - -0.7485641348 + - -0.0 + - - 0.0001378576 + - -1.544934181 + - -0.0 + - - 2.1447990227 + - -1.2451127583 + - -0.0 + - - 2.1414245775 + - 1.1816057788 + - 0.0 + - - -0.0003004786 + - 2.4491605402 + - 0.0 + - - -2.1417160434 + - 1.1812037586 + - 0.0 + - - -2.1446805578 + - -1.2454556914 + - -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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index dad01b2f56..62005c664e 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.79645644193672 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8453837555 + - 0.0295760602 + - 5.06e-08 + - - 1.1227841076 + - 1.2115811487 + - 8.74e-08 + - - -0.2640222666 + - 1.1903986215 + - -2.591e-07 + - - -0.9345809305 + - -0.0261004497 + - -1.145e-07 + - - -0.2178775969 + - -1.2164332441 + - 1.168e-07 + - - 1.1653261934 + - -1.181153222 + - -2.85e-08 + - - -2.291782753 + - -0.1106233534 + - -6.077e-07 + - - 2.927851819 + - 0.0495824279 + - 1.715e-07 + - - 1.6391798936 + - 2.1641634491 + - 1.427e-07 + - - -0.8250201062 + - 2.1197749605 + - -7.727e-07 + - - -0.7595042787 + - -2.1539490256 + - 4.314e-07 + - - 1.71874682 + - -2.1129016733 + - 3.122e-07 + - - -2.6690716984 + - 0.7711032015 + - 5.4602e-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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index 779752c48c..8d65e77c6c 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -19,7 +19,81 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.34025587106406 + value: -36.34025587106403 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8192360722 + - -9.9612e-05 + - -0.0 + - - 1.094050218 + - 1.1925714221 + - 0.0 + - - -0.285874881 + - 1.2057456813 + - 0.0 + - - -1.0746509316 + - 9.15464e-05 + - 0.0 + - - -0.2860355699 + - -1.2055941435 + - -0.0 + - - 1.0938476841 + - -1.1926166694 + - -0.0 + - - -2.3334965424 + - 2.2438e-06 + - -0.0 + - - 2.9038525605 + - -0.0004218717 + - -0.0 + - - 1.629921001 + - 2.1406049061 + - 0.0 + - - -0.8292486536 + - 2.1468090469 + - 0.0 + - - -0.8294126854 + - -2.1467184233 + - -0.0 + - - 1.6294245663 + - -2.1408809583 + - -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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.49764859923322 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 636d00699a..836211eafe 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -20,7 +20,81 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.192601700035697 + value: 15.19260170003569 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7724617426 + - -8.85425e-05 + - -0.0 + - - 1.0795492878 + - 1.2194790402 + - 0.0 + - - -0.2878069932 + - 1.2355343386 + - 0.0 + - - -1.0443926523 + - 8.18265e-05 + - 0.0 + - - -0.2879629904 + - -1.2354083266 + - -0.0 + - - 1.0793677531 + - -1.2195271931 + - -0.0 + - - -2.2860136701 + - 1.42251e-05 + - -0.0 + - - 2.8557646064 + - -0.0003588535 + - -0.0 + - - 1.6364608915 + - 2.1488846202 + - 0.0 + - - -0.8536463461 + - 2.1590196272 + - 0.0 + - - -0.8537972344 + - -2.1589518028 + - -0.0 + - - 1.636030558 + - -2.1491342502 + - -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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.738867089229009 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 05048793e1..4351c2e420 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -82,6 +82,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 80.78088059354545 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2195899013 + - -0.7668271314 + - -0.0 + - - 1.2064100381 + - 0.627667654 + - -0.0 + - - -8.7592e-06 + - 1.3149549507 + - -0.0 + - - -1.2063865716 + - 0.6276294078 + - 0.0 + - - -1.2195683886 + - -0.766850467 + - 0.0 + - - 1.60211e-05 + - -1.3879035692 + - 0.0 + - - 2.1519039331 + - -1.3184170029 + - -0.0 + - - 2.1431454707 + - 1.1733138179 + - -0.0 + - - -0.0001357636 + - 2.3982027192 + - -0.0 + - - -2.1432210182 + - 1.1732012128 + - 0.0 + - - -2.1520060684 + - -1.3183258171 + - 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 0e406f530e..97a8e045e3 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -23,7 +23,101 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.832264258679835 + value: 37.83226425867982 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2475821454 + - 0.2576880757 + - 0.0439231756 + - - 1.3542812 + - 1.3187846783 + - -0.0244492676 + - - -0.0080425673 + - 1.0833737633 + - -0.0753591217 + - - -0.5085969406 + - -0.2189399135 + - -0.0541632091 + - - 0.400041685 + - -1.2736259033 + - 0.0020626676 + - - 1.765496916 + - -1.0409186791 + - 0.0548123271 + - - -1.9514729528 + - -0.5200322442 + - -0.0897148971 + - - -2.9459007252 + - 0.3335331887 + - 0.1202471162 + - - 3.3139720647 + - 0.4446418287 + - 0.0821482548 + - - 1.7245183487 + - 2.336945115 + - -0.0447382597 + - - -0.6896973508 + - 1.9223092951 + - -0.1468375432 + - - 0.0265844064 + - -2.2920543396 + - 0.0105638058 + - - 2.4528235927 + - -1.8770827761 + - 0.1032847967 + - - -2.1958518572 + - -1.5589553906 + - -0.2956456925 + - - -3.9769206989 + - 0.0071561204 + - 0.0723630159 + - - -2.775761069 + - 1.3778623525 + - 0.3547088757 + 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 + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.11190215709625 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index 66cbfb8a0a..f2e7c35681 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 271.71555623446994 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2675024315 + - -0.8154293616 + - -0.0 + - - 1.2077563611 + - 0.6061999202 + - 0.0 + - - 7.68705e-05 + - 1.2870114606 + - 0.0 + - - -1.2075990728 + - 0.6062268597 + - 0.0 + - - -1.2676056467 + - -0.8153133738 + - -0.0 + - - -2.39095e-05 + - -1.1705233668 + - -0.0 + - - 2.1768786362 + - -1.3988931406 + - -0.0 + - - 2.1625445627 + - 1.1197519229 + - 0.0 + - - -0.0001124493 + - 2.3687496829 + - 0.0 + - - -2.1626030415 + - 1.1197413881 + - 0.0 + - - -2.1773499124 + - -1.3983826832 + - -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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 057021040b..95227a99de 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -39,6 +39,40 @@ calculated_data: - O - Cl - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.35829996537966 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4926541167 + - - 0.0 + - 0.0 + - 1.6640276667 + - - -1.4416803 + - 0.0 + - -0.4784748833 + - - 1.4416803 + - -0.0 + - -0.4784748833 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index fe812d3b99..b68b0308c9 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.002488594945156 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3715931312 + - -0.0683845804 + - 0.3118201675 + - - 0.8076026125 + - 1.1690381032 + - -0.2044089169 + - - -0.6480529566 + - 1.2904840043 + - 0.2253156675 + - - -1.4483443763 + - 0.0726273169 + - -0.2305728269 + - - -0.7742548461 + - -1.2195728893 + - 0.2245471963 + - - 0.6870554623 + - -1.2437175985 + - -0.2037202201 + - - 2.3590247303 + - -0.1180275768 + - 0.1060967028 + - - 0.8581777526 + - 1.2186623592 + - -1.3076934905 + - - 1.3890517658 + - 2.0075722207 + - 0.1850480404 + - - -1.0792840513 + - 2.2084518816 + - -0.1821979362 + - - -0.6845241069 + - 1.3671874726 + - 1.3163710881 + - - -2.4727244689 + - 0.1238826576 + - 0.1464790395 + - - -1.5164125475 + - 0.0763946553 + - -1.3251199641 + - - -1.2937648807 + - -2.089671017 + - -0.184943486 + - - -0.8195170768 + - -1.2936979239 + - 1.3154415931 + - - 1.1811226984 + - -2.1356586127 + - 0.1877016839 + - - 0.7336628923 + - -1.299557674 + - -1.3068898425 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index d180cab42a..4a568eb1e3 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -46,6 +46,45 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 132.63020962310915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1171968795 + - -9.426e-07 + - -2.1198e-06 + - - -0.1995389105 + - 4.2075e-06 + - 1.18775e-05 + - - -1.4787456605 + - -1.8024e-06 + - -6.6929e-06 + - - 1.6832685395 + - 0.9271886174 + - -9.1945e-06 + - - 1.6832576095 + - -0.9271973926 + - -9.194e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index 7ffe68bc68..1819b2b2b8 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.827426005550855 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9680407648 + - -0.0391903738 + - 0.0666204558 + - - 0.6767526939 + - 0.7445729993 + - -0.0844298788 + - - -0.5591279714 + - -0.1372214018 + - -0.0149339263 + - - -1.7386656557 + - 0.5376443345 + - 0.059915471 + - - -0.5130092494 + - -1.3475431583 + - -0.0348425684 + - - 2.0479893841 + - -0.8065078759 + - -0.702645084 + - - 2.0069429011 + - -0.543214692 + - 1.0325110189 + - - 2.83045408 + - 0.6243245816 + - -0.0120028365 + - - 0.6531494868 + - 1.2650411826 + - -1.0476780256 + - - 0.5964296274 + - 1.5202592774 + - 0.6831594027 + - - -2.5922917549 + - 0.0094746516 + - 0.0586723972 + - - -1.781933063 + - 1.5384904577 + - 0.0437754736 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index adf80b641f..04c8191979 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.567203141992607 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2672865575 + - -0.2592481754 + - -2.638e-07 + - - 4.8462e-06 + - 0.5865554162 + - 2.304e-06 + - - -1.2672817834 + - -0.2592427024 + - 2.5674e-06 + - - 1.3074323779 + - -0.9042875363 + - -0.8815443428 + - - 1.3077278581 + - -0.9038600126 + - 0.8818443105 + - - 2.1661574574 + - 0.3602548197 + - -0.0003090805 + - - 1.24954e-05 + - 1.2436945607 + - 0.8748559205 + - - -9.5209e-06 + - 1.2436845718 + - -0.8748579209 + - - -2.1661435657 + - 0.3602772145 + - 0.0001541743 + - - -1.3076910055 + - -0.9039534663 + - -0.8817754789 + - - -1.3075438184 + - -0.9041973817 + - 0.8816047726 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index fdf304e8da..8a50547988 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -16,7 +16,66 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.743274354249496 + value: 5.743274354249492 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2285424987 + - -0.1617319724 + - 6.72e-07 + - - -0.1344989758 + - 0.4534131957 + - 1.9185e-06 + - - -1.2738658168 + - -0.2208434194 + - 5.477e-07 + - - 1.1735234695 + - -1.2513035651 + - 2.38002e-05 + - - 1.7986498747 + - 0.1533756251 + - 0.8779150378 + - - 1.7986186227 + - 0.1533344066 + - -0.8779481447 + - - -0.1700829933 + - 1.540654578 + - -6.3264e-06 + - - -2.2316324332 + - 0.2850961629 + - 2.529e-07 + - - -1.2901427769 + - -1.3061840313 + - -3.4486e-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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.302482723228192 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index d12b36d326..88bd0a15c4 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -17,7 +17,71 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.37573182924905 + value: -44.37573182924902 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4364210254 + - -0.4992369273 + - 4.52391e-05 + - - 0.5433439612 + - 0.7277378853 + - -7.48274e-05 + - - -0.9275903453 + - 0.4191812085 + - 0.0001330988 + - - -1.3960496464 + - -0.6858614549 + - -6.56832e-05 + - - 1.2483975181 + - -1.1174645896 + - 0.8781850802 + - - 1.2472785482 + - -1.1184124756 + - -0.8771801623 + - - 2.4884070185 + - -0.211809953 + - -0.0007616063 + - - 0.731855031 + - 1.3695019609 + - -0.8691879971 + - - 0.7321234902 + - 1.3699319242 + - 0.8686491311 + - - -1.5927122823 + - 1.3090517737 + - 0.0001999578 + 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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.83173199103544 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index 67c6f4f991..d5c7920366 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -76,6 +76,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.533327588204127 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2200767354 + - -0.2399934993 + - -0.0210201918 + - - -0.0803335374 + - 0.5536984213 + - 0.0280883348 + - - -1.2968181707 + - -0.2954235349 + - -0.0180840552 + - - 1.2843277136 + - -0.9352911579 + - 0.8191804428 + - - 2.0903097025 + - 0.4170733482 + - 0.0234707708 + - - 1.2859022271 + - -0.823504151 + - -0.9416612296 + - - -0.0940650228 + - 1.1680199836 + - 0.9416726487 + - - -0.1067153804 + - 1.2798272719 + - -0.7938681149 + - - -2.2761543442 + - 0.1440869148 + - -0.1562960907 + - - -1.2411550601 + - -1.3599005322 + - 0.1735970459 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index b9438e478f..a17fe689d9 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.294536810593613 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.5020049194 + - 0.1013703131 + - 0.1458772337 + - - -0.149014532 + - -0.0454621153 + - -0.4844137251 + - - 1.0369960093 + - 0.6105706224 + - 0.0551685292 + - - 0.8209335299 + - -0.7779292385 + - 0.2481795773 + - - -1.4059165294 + - 0.3346636008 + - 1.2070492472 + - - -2.0728018573 + - -0.8240221991 + - 0.0487606105 + - - -2.0647955423 + - 0.901393622 + - -0.3399185854 + - - -0.1480871523 + - -0.274123678 + - -1.5491814827 + - - 0.9441730408 + - 1.2214832529 + - 0.9496868444 + - - 1.8641004541 + - 0.8651663878 + - -0.601625479 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index 107b26ee3e..a1f7ed46fa 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.1575312290405 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2378035184 + - -3.55474e-05 + - -2.54371e-05 + - - -0.219308961 + - 0.0001391897 + - -0.0001123616 + - - -1.4162636122 + - 1.01548e-05 + - 3.28955e-05 + - - 1.6224556904 + - 0.1747406747 + - 1.0056059822 + - - 1.6229028026 + - 0.7833827842 + - -0.6539938532 + - - 1.6218581631 + - -0.95863121 + - -0.3511333316 + - - -2.4806023269 + - -0.0001750318 + - 0.0001506219 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index dc723c9018..e2899e965f 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -46,6 +46,45 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 130.23847998098685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.765e-06 + - -0.0001676961 + - 1.2654953171 + - - 4.8023e-05 + - -1.4e-09 + - -3.0e-09 + - - -1.899e-06 + - 0.0001681731 + - -1.2654947331 + - - -0.0001332954 + - 0.0005459195 + - 2.3296425967 + - - -0.0001328586 + - -0.0005487732 + - -2.3296460827 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index 60e2024a4d..7e43dad690 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.8458214495472 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1371883222 + - 0.7143214095 + - -0.0 + - - 0.0042578401 + - 1.4092941434 + - 0.0 + - - -1.1327777253 + - 0.721045182 + - 0.0 + - - -1.1921979096 + - -0.6644463247 + - 0.0 + - - -0.0041511325 + - -1.3758257021 + - -0.0 + - - 1.1881784916 + - -0.6715623158 + - -0.0 + - - 2.0538723261 + - 1.2963339656 + - -0.0 + - - -2.0462739162 + - 1.3082146443 + - 0.0 + - - -2.1500376948 + - -1.1691960117 + - 0.0 + - - -0.0076811177 + - -2.4595410805 + - -0.0 + - - 2.1428752433 + - -1.1820640146 + - -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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 8574c49494..b0412706ae 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.4525682086645991 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0012290734 + - -1.164626529 + - -0.3487274671 + - - -1.1546026727 + - -0.4459234826 + - 0.1692385578 + - - -0.7744144054 + - 1.0215956063 + - -0.0564483775 + - - 0.7719610158 + - 1.0235496804 + - -0.0556251455 + - - 1.1557861522 + - -0.4433648001 + - 0.168635167 + - - 0.002400372 + - -2.139283111 + - -0.0822405006 + - - -2.0642682494 + - -0.7372184312 + - -0.3588772149 + - - -1.3151825947 + - -0.6286726222 + - 1.244464371 + - - -1.1555130592 + - 1.3692671227 + - -1.016842932 + - - -1.1939955249 + - 1.6680884615 + - 0.7147600068 + - - 1.1889091445 + - 1.670015472 + - 0.7170257129 + - - 1.1532651015 + - 1.3736707422 + - -1.0150376834 + - - 1.3177489248 + - -0.6265068028 + - 1.2435602143 + - - 2.0656518317 + - -0.732117152 + - -0.3605209148 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index d677d55394..41d72579b9 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.77928697537812 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.287764015 + - -0.5619369947 + - 0.6115400918 + - - -1.6007804528 + - 0.1659842023 + - -0.5319965186 + - - -0.093477395 + - 1.0274273835 + - -0.0413037306 + - - 1.0671329425 + - -0.3079044693 + - -0.0726685322 + - - 2.4613192979 + - 0.093069521 + - 0.3370428636 + - - 0.7737942944 + - -1.4298042792 + - -0.3899382542 + - - -3.2065968893 + - -1.0327940613 + - 0.2552171609 + - - -2.546293713 + - 0.1252268153 + - 1.4183842943 + - - -1.6413049896 + - -1.3422593427 + - 1.0127945894 + - - -1.3267576506 + - -0.5247391291 + - -1.3294018859 + - - -2.2437894467 + - 0.9377314101 + - -0.9575725071 + - - 2.5558028556 + - 1.164241161 + - 0.5093713988 + - - 3.1563748214 + - -0.2185192492 + - -0.4428077851 + - - 2.718402341 + - -0.4445650614 + - 1.25087303 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index c6ad16679e..4ac317bdd3 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -21,7 +21,91 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -195.5587288793829 + value: -195.55872887938278 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.6690322089 + - -0.2085124493 + - 0.4953253713 + - - -1.529697101 + - -0.0802347817 + - -0.2022026826 + - - -1.2494597664 + - -0.795728669 + - -1.1245361168 + - - -0.6959997523 + - 1.0714617487 + - 0.2954327536 + - - 0.6952746677 + - 1.0693676777 + - -0.3041597873 + - - 1.5299702337 + - -0.0774213314 + - 0.2031787232 + - - 1.2522619632 + - -0.7828580765 + - 1.1339886335 + - - 2.667006526 + - -0.2137977716 + - -0.496534551 + - - -3.1501929149 + - -0.9543337305 + - 0.1151328118 + - - -1.2266452511 + - 1.9905953366 + - 0.0345390352 + - - -0.6613471016 + - 1.0238856333 + - 1.3841907823 + - - 1.225199229 + - 1.9910451625 + - -0.0508583207 + - - 0.6605612606 + - 1.0127882247 + - -1.3924642924 + - - 3.1489243773 + - -0.9558447746 + - -0.1099807536 + 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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -196.69159112373276 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index 31106bd71c..edd5bbb12d 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.77287856924378 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9554633903 + - -0.208019768 + - -6.86794e-05 + - - 1.8707531907 + - 0.1628780377 + - 9.3579e-06 + - - 0.4782264225 + - 0.6015151748 + - 5.01141e-05 + - - -0.4782437062 + - -0.6015789851 + - 5.06746e-05 + - - -1.8707397051 + - -0.1628614222 + - 1.08307e-05 + - - -2.9554344238 + - 0.2080821962 + - -6.93421e-05 + - - 0.3060791851 + - 1.2248580402 + - -0.8787093601 + - - 0.3061109595 + - 1.2248426338 + - 0.8788280699 + - - -0.3061979112 + - -1.2249149978 + - 0.8788338088 + - - -0.3061722099 + - -1.2249395053 + - -0.8787122312 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index 33acd261b5..dc93f54b31 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - S - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.33763340995022 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0789093559 + - - 0.0 + - 0.0 + - -1.2625496941 + isotopes: + - 32 + - 1 + symbols: + - S + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index c5f9ce57f5..0590046171 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -57,6 +57,55 @@ calculated_data: - F - F - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -296.67230874578826 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.1404163325 + - -1.4625116485 + - 0.5416208367 + - - -1.5592831737 + - -0.1184235606 + - 0.0843847934 + - - 0.0378588955 + - 0.5468901343 + - 1.4666929976 + - - 1.5592831737 + - 0.1184235606 + - -0.0843847934 + - - -0.0378588955 + - -0.5468901343 + - -1.4666929976 + - - -0.1404163325 + - 1.4625116485 + - -0.5416208367 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index f409e210dd..93925e8fdc 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -33,6 +33,35 @@ calculated_data: - O - S - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -70.95755975285654 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.22829121 + - 0.0 + - 0.362517445 + - - 0.0 + - -0.0 + - -0.362517445 + - - -1.22829121 + - 0.0 + - 0.362517445 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index 65120d9255..42f7ffd931 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - S - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.1845112649854928 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4921206967 + - - 0.0 + - 0.0 + - -0.9842413933 + isotopes: + - 32 + - 16 + symbols: + - S + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index e896989abb..ee57d4f213 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -39,6 +39,40 @@ calculated_data: - O - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -95.26574928350395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 4.789e-05 + - - 0.0 + - 0.0 + - -1.41540016 + - - -1.2257767 + - -0.0 + - 0.70765219 + - - 1.2257767 + - 0.0 + - 0.70765219 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index f8395c8b55..c515bac43b 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -57,6 +57,55 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -175.26952323159853 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0377297287 + - -0.6550701152 + - 0.8369765343 + - - 5.077e-07 + - 3.81309e-05 + - -0.1543052231 + - - -0.6303528579 + - 1.0761769166 + - -0.8197320136 + - - 1.037693419 + - 0.6546584176 + - 0.837337201 + - - 0.6303969119 + - -1.0757710336 + - -0.8202249424 + - - -1.6911767566 + - 0.0058360534 + - 1.0969845146 + - - 1.6911066811 + - -0.0063996312 + - 1.0970448198 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index 9ecbac3202..fd1ec132b8 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -45,6 +45,45 @@ calculated_data: - Cl - Cl - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.77215056655349 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.13947e-05 + - -1.172412829 + - -1.2412771471 + - - 1.6424e-06 + - -0.4997579297 + - -1.3892e-06 + - - -1.5434437975 + - 0.7869100199 + - 1.886e-06 + - - 1.5434401625 + - 0.7869139606 + - 8.8306e-06 + - - -6.9552e-06 + - -1.1724472703 + - 1.2412571527 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index 16042f4889..25f2b71b5c 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -45,6 +45,45 @@ calculated_data: - Cl - Cl - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.761654292566284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0003572134 + - 0.0011731773 + - 0.0002013109 + - - -0.1371733943 + - -1.2149686244 + - 1.271443137 + - - 0.9742387632 + - 1.3524259795 + - 0.5796848571 + - - 0.772566117 + - -0.7162471021 + - -1.4146754629 + - - -1.6095054105 + - 0.5783756845 + - -0.436523582 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index bddf79e639..1be3fc82c7 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -13,7 +13,51 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -161.8516004411177 + value: -161.85160044111768 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.65912737 + - 0.0 + - -0.0 + - - -0.65912737 + - -0.0 + - 0.0 + - - -1.38198924 + - 1.09575188 + - 0.0 + - - -1.38198924 + - -1.09575188 + - 0.0 + - - 1.38198924 + - 1.09575188 + - -0.0 + - - 1.38198924 + - -1.09575188 + - -0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -162.2677827816768 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index be97e08110..1c751500b2 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -12,7 +12,46 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -224.81644780395735 + value: -224.8164478039573 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -5.93189e-05 + - -1.1023e-06 + - 6.14168e-05 + - - 0.889455519 + - 0.0948793985 + - 0.9702989866 + - - 0.440167428 + - 0.6439163491 + - -1.0644636043 + - - -0.1883980563 + - -1.2709280065 + - -0.30130862 + - - -1.1411853448 + - 0.5321329938 + - 0.3954322931 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -225.1997110338253 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index 6455b9af76..ccb94b8b20 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.493186125503206 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2596436313 + - -0.1272284058 + - 0.2195763143 + - - -0.8752676397 + - -0.2241363478 + - -0.3979052407 + - - -0.0330269829 + - -1.3800922358 + - 0.1340914484 + - - 1.4210809734 + - -1.0564389886 + - -0.1768202044 + - - 1.6506527175 + - 0.3753461677 + - 0.296842408 + - - 0.118037979 + - 1.2816857002 + - -0.0765230895 + - - -2.8357704384 + - -1.0302811874 + - 0.0005243861 + - - -2.1909126593 + - -0.0125542707 + - 1.3031460188 + - - -2.8139192019 + - 0.7253661921 + - -0.1756517964 + - - -0.9725714204 + - -0.3232273876 + - -1.4822965835 + - - -0.1723672531 + - -1.4586467029 + - 1.2176035528 + - - -0.3532089946 + - -2.3271079096 + - -0.3076363616 + - - 2.1132630378 + - -1.7482987797 + - 0.3079596797 + - - 1.5911761125 + - -1.1198938826 + - -1.2551741441 + - - 2.4872614579 + - 0.8542338098 + - -0.2103895532 + - - 1.8356690733 + - 0.4087377767 + - 1.3715758807 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index 9b7d47aade..9722b54e09 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.134519588411436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1716421026 + - -0.7673499325 + - 0.1986255739 + - - 1.2498003569 + - 0.692988485 + - -0.2213007196 + - - -0.0006916776 + - 1.4417256966 + - 0.2330984814 + - - -1.2504809721 + - 0.6917773894 + - -0.2212716502 + - - -1.1708845762 + - -0.7684729401 + - 0.1985890914 + - - 0.0006925398 + - -1.3906670747 + - -0.2836630445 + - - 2.0099492835 + - -1.3402897952 + - -0.199938356 + - - 1.2031059337 + - -0.8424479189 + - 1.297781031 + - - 2.1527955631 + - 1.1460333143 + - 0.1964764414 + - - 1.3353715686 + - 0.7409799692 + - -1.3113905305 + - - -0.0012097427 + - 2.4645833779 + - -0.1501392651 + - - -0.0007393419 + - 1.5146045422 + - 1.3270747541 + - - -2.1538711772 + - 1.1439706835 + - 0.1965949625 + - - -1.3362596104 + - 0.7397638228 + - -1.3113513206 + - - -2.0086357025 + - -1.3422414871 + - -0.199977789 + - - -1.2023584943 + - -0.843632101 + - 1.2977297668 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index a2ea84e624..e3a980fe5b 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.433498124425698 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.709391986 + - -2.31765e-05 + - -0.1703692599 + - - 0.9816588014 + - 1.2732076952 + - 0.2544359544 + - - -0.425122765 + - 1.3657790671 + - -0.3222854185 + - - -1.4874714944 + - 5.44138e-05 + - 0.1935169249 + - - -0.4252421855 + - -1.3657754397 + - -0.3222143564 + - - 0.98160372 + - -1.2732525956 + - 0.2543561729 + - - 2.7188240399 + - -7.73867e-05 + - 0.2480197394 + - - 1.8265987477 + - 2.9066e-06 + - -1.2609570472 + - - 0.9223460915 + - 1.3160782385 + - 1.3463152557 + - - 1.5549541284 + - 2.1472447833 + - -0.0698024603 + - - -0.3898240582 + - 1.398990339 + - -1.4154154502 + - - -0.92705089 + - 2.2735650687 + - 0.0154318467 + - - -0.9271603924 + - -2.273487608 + - 0.0157281994 + - - -0.3900738282 + - -1.3992274525 + - -1.4153413601 + - - 0.9223813987 + - -1.3162700261 + - 1.3462283668 + - - 1.5548113306 + - -2.1473027867 + - -0.0700164439 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index 137ef7af16..9069d2f7bb 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.12437431696574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4669967165 + - 0.1936765669 + - 0.046337575 + - - -1.0117775475 + - 0.0049835502 + - -0.3558888763 + - - -0.1212249833 + - 1.1631171834 + - 0.0915746398 + - - 1.593638925 + - 0.5646501991 + - 0.0244830051 + - - 1.1150407083 + - -1.1889070845 + - -0.1066569331 + - - -0.3689204953 + - -1.2497170664 + - 0.2298614481 + - - -2.5652743176 + - 0.2526167862 + - 1.1337700078 + - - -2.8802805938 + - 1.1115964967 + - -0.3765428228 + - - -3.0825976109 + - -0.6388782212 + - -0.3002231168 + - - -0.9502311651 + - -0.0642145016 + - -1.4483257708 + - - -0.225245044 + - 2.0359707671 + - -0.5528216185 + - - -0.3660951005 + - 1.4598926396 + - 1.114240263 + - - 1.3023430564 + - -1.5371486131 + - -1.12355209 + - - 1.7242795201 + - -1.7809195097 + - 0.5751168398 + - - -0.5057857452 + - -1.2501185265 + - 1.3162472258 + - - -0.8260615942 + - -2.1621194001 + - -0.1610041202 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index c32e9f6686..5dda8059a2 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.6830010464682 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0016981988 + - -1.2408732584 + - 0.0043986747 + - - -1.159980382 + - -0.4267420792 + - 0.1282862839 + - - -0.7269406628 + - 0.9918863603 + - -0.2237292936 + - - 0.7316984611 + - 0.9877977403 + - 0.2261861871 + - - 1.1571840888 + - -0.4305429235 + - -0.1337488143 + - - -1.5330764788 + - -0.4814964261 + - 1.158536021 + - - -1.9359356237 + - -0.8144493178 + - -0.5356914847 + - - -1.3329503619 + - 1.7516872841 + - 0.2697090206 + - - -0.7908237781 + - 1.1530152144 + - -1.3026565273 + - - 1.340699371 + - 1.7476735253 + - -0.2634694529 + - - 0.7967832063 + - 1.1421795568 + - 1.306045464 + - - 1.9398009742 + - -0.8229212745 + - 0.519337201 + - - 1.5173192509 + - -0.4830970827 + - -1.1689658173 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index 0ceb70a596..f7f6ab49d0 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.21147738336784 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2743159973 + - -0.7119093231 + - 0.2720765991 + - - 1.2743250981 + - 0.7119150108 + - -0.272005331 + - - -0.0589259821 + - 1.3286256707 + - 0.1366736788 + - - -1.2975970223 + - -1.89669e-05 + - 3.42522e-05 + - - -0.0588893637 + - -1.3285896464 + - -0.1367859211 + - - 1.3507127404 + - -0.6882790493 + - 1.362839857 + - - 2.1140672757 + - -1.2989360939 + - -0.1059652167 + - - 2.1140408596 + - 1.2989667178 + - 0.1060618652 + - - 1.3508113659 + - 0.6882163193 + - -1.3627533858 + - - -0.0271605992 + - 1.6888978035 + - 1.1659353801 + - - -0.3494195955 + - 2.1567730241 + - -0.5087202892 + - - -0.3494062989 + - -2.1568855272 + - 0.5084130271 + - - -0.027047889 + - -1.6886999963 + - -1.1661134274 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index 17e56dcc57..139a68f0fa 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -27,7 +27,121 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.965534505822971 + value: 11.965534505822964 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4065753028 + - -0.2135929214 + - 0.3672380628 + - - 1.1518961382 + - 0.4387697427 + - 0.0544525444 + - - 1.3000456486 + - 1.6678835527 + - -0.7064281953 + - - 0.0006983138 + - -0.2955850422 + - 0.0010557735 + - - 0.0027361524 + - -1.9607404805 + - 0.000111552 + - - -1.1526098551 + - 0.435687969 + - -0.0533533595 + - - -2.405535817 + - -0.2188680955 + - -0.3686762197 + - - -1.3054188878 + - 1.6648839181 + - 0.7064442851 + - - 3.1169302085 + - 0.5490512719 + - 0.6918341788 + - - 2.8173860042 + - -0.7407318092 + - -0.5002747915 + - - 2.2622510146 + - -0.9381028282 + - 1.1642529835 + - - 2.0806637257 + - 1.5326166068 + - -1.4611322423 + - - 1.5837781178 + - 2.5089596301 + - -0.0674244705 + - - 0.3751402212 + - 1.9123098261 + - -1.2215074683 + - - -2.8188813735 + - -0.7444150351 + - 0.4986353332 + - - -3.1158943887 + - 0.5423126166 + - -0.6969809368 + - - -2.2582270605 + - -0.9448023388 + - -1.1638191904 + - - -0.3822862866 + - 1.9122840313 + - 1.223231075 + - - -2.0873736896 + - 1.528078948 + - 1.4595546947 + - - -1.5904562758 + - 2.5047543164 + - 0.0663494698 + 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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.93228718460569 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index 3bb8580819..03ed8bf5e2 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.4984025593009 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0815202685 + - -0.0578260808 + - 0.0 + - - -0.3328610305 + - 0.1150724628 + - -1.14394236 + - - -1.3293061073 + - -0.1355901932 + - -0.0 + - - -0.3328610305 + - 0.1150724628 + - 1.14394236 + - - -0.3877451573 + - 1.1219989682 + - -1.55772126 + - - -0.3431473614 + - -0.6086770745 + - -1.95656321 + - - -1.6601909161 + - -1.1743083184 + - -0.0 + - - -2.2121793317 + - 0.5055534295 + - -0.0 + - - -0.3877451573 + - 1.1219989682 + - 1.55772126 + - - -0.3431473614 + - -0.6086770745 + - 1.95656321 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index e13a099149..fa17771d3c 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.035962281298475 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2356623562 + - -1.097908795 + - 0.0003887118 + - - 0.2748681885 + - 0.0597908572 + - 0.0078050152 + - - -1.356373945 + - -0.1206940976 + - -0.0003572445 + - - 0.8634042106 + - 1.264608303 + - 4.84355e-05 + - - 1.9987087916 + - -0.9725218447 + - 0.7729611195 + - - 1.741547899 + - -1.1442247691 + - -0.9677499131 + - - 0.704812966 + - -2.0304895624 + - 0.1626310407 + - - 0.2878597741 + - 2.0877238648 + - -0.0150464674 + - - 1.8620409463 + - 1.3670673782 + - 0.0034187207 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index fc05971b9d..bf2971473c 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.291006759985326 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1803601632 + - 3.42754e-05 + - 0.0 + - - -0.0024024224 + - 1.2282398437 + - 0.0 + - - -1.260185904 + - 0.7103109283 + - 0.0 + - - -1.2601009706 + - -0.7103100195 + - -0.0 + - - -0.0023097603 + - -1.2282407245 + - -0.0 + - - 0.2878026356 + - 2.2673056637 + - 0.0 + - - -2.1558410828 + - 1.3161322558 + - 0.0 + - - -2.1555322779 + - -1.3165285542 + - -0.0 + - - 0.287802458 + - -2.2674579397 + - -0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index d08abcf1a2..4288448daf 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.5310612395471495 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.04096277 + - -1.1409026918 + - 0.042531916 + - - -0.3128034608 + - -3.7421e-06 + - -0.0003132823 + - - -1.0408501083 + - 1.1409954045 + - -0.0424712361 + - - 1.3451726749 + - -4.10242e-05 + - 3.90717e-05 + - - -2.0080262198 + - -1.1469020064 + - -0.2302441435 + - - -0.5288327935 + - -2.0001859511 + - -0.0373493928 + - - -2.007823867 + - 1.1469643678 + - 0.2306302136 + - - -0.5285690046 + - 2.0001534413 + - 0.03779311 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index f9cbd5d517..b602dfd909 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.722180772868956 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8927418161 + - 0.0037601014 + - 0.0001081579 + - - 1.1884914785 + - 1.1999933027 + - 2.78684e-05 + - - -0.1962987259 + - 1.1923321024 + - -0.0001137862 + - - -0.9071401062 + - -0.0059451665 + - -0.0001464749 + - - -0.1897201379 + - -1.196126645 + - -0.0001091153 + - - 1.1983470687 + - -1.1945080552 + - 2.40191e-05 + - - -2.411967059 + - -0.002175788 + - 0.0001188259 + - - 2.9760895376 + - 0.0076721763 + - 0.0001763225 + - - 1.7220798869 + - 2.1431886545 + - 2.43566e-05 + - - -0.7387931425 + - 2.1321402941 + - -0.0002316415 + - - -0.7250639824 + - -2.1396152221 + - -0.0002335127 + - - 1.7370117527 + - -2.134865804 + - 1.27355e-05 + - - -2.8038077562 + - 0.5161528537 + - -0.8776374084 + - - -2.8108114894 + - -1.0166677025 + - -0.0043956539 + - - -2.8034308116 + - 0.5080156396 + - 0.8828278328 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -289,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.999724071412903 + value: 26.999724071412892 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index 1680f5cb89..94c5d87cee 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -12,7 +12,41 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.380258799994765 + value: 15.380258799994758 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.15057e-05 + - -0.0007803945 + - 0.239127423 + - - 1.4846082658 + - -0.7874343462 + - -0.0281473917 + - - -0.05937467 + - 1.6778395252 + - -0.0281033824 + - - -1.4252447154 + - -0.8901297456 + - -0.0281471399 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.209095898965238 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index 41e02e0d2f..161df37b8b 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -40,6 +40,40 @@ calculated_data: - F - F - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -113.29500505508861 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3453e-06 + - 7.885e-07 + - -0.3239107664 + - - -0.0032552826 + - -1.2542602288 + - 0.0719800588 + - - -1.0846356573 + - 0.6299484501 + - 0.0719799414 + - - 1.0878893763 + - 0.6243112531 + - 0.0719805107 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index 0d79b08313..0bb434684a 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -20,7 +20,86 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.739722988091317 + value: -4.739722988091313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.9709080436 + - 0.9808263802 + - -0.0599282581 + - - -0.0003247854 + - 0.0001483266 + - 0.3698926293 + - - -1.3354232238 + - 0.3502251253 + - -0.0599595668 + - - 0.3642443721 + - -1.3310193152 + - -0.0598637084 + - - 0.7032078499 + - 1.9654665725 + - 0.3277840952 + - - 1.9575691255 + - 0.7221654901 + - 0.3289339717 + - - 1.0457041677 + - 1.054873257 + - -1.160297152 + - - -2.0527857451 + - -0.3750573384 + - 0.3284150416 + - - -1.4369650412 + - 0.3766995408 + - -1.1603616325 + - - -1.6043364573 + - 1.3342562828 + - 0.3283765619 + - - 0.3920319039 + - -1.4325339538 + - -1.1602459621 + - - -0.3518281684 + - -2.0575946639 + - 0.3285864855 + - - 1.3513007109 + - -1.5895066151 + - 0.3280693853 + 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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.4360181102211715 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index 839368efb0..0441b50245 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -111,13 +111,107 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.810388859557651 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9518214365 + - -0.8162477668 + - -0.3798029634 + - - -0.7356168479 + - 0.0232081564 + - -0.6671615391 + - - 0.5869419848 + - -0.2069231026 + - -0.0326309051 + - - -0.2518624571 + - 1.323823462 + - 0.5026203971 + - - 0.7455249041 + - -1.2961820426 + - 1.0024021737 + - - 1.8117624665 + - -0.0085427616 + - -0.8967601472 + - - -2.8556702834 + - -0.2834919959 + - -0.6779292461 + - - -2.0415803494 + - -1.0557701198 + - 0.6784224156 + - - -1.9106305779 + - -1.7504123974 + - -0.9472881964 + - - -0.6770380174 + - 0.3611558192 + - -1.6987005293 + - - 1.625821161 + - -1.105389921 + - 1.6183090251 + - - 0.884379119 + - -2.2631896238 + - 0.5089245551 + - - -0.1154131401 + - -1.3640660311 + - 1.6638106292 + - - 1.6535066362 + - 0.7831050974 + - -1.6287945555 + - - 2.6759703747 + - 0.2599434761 + - -0.2863946088 + - - 2.0497079647 + - -0.9349345926 + - -1.4285655559 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.5342104805704 + value: 29.534210480570387 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index 369a18f916..a92af45f3e 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -45,6 +45,45 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.84796420850102 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.124707638 + - -0.2366643533 + - 0.1172936407 + - - 1.7154e-06 + - 0.5896488117 + - -1.66105e-05 + - - -1.1246980398 + - -0.236679374 + - -0.1172805145 + - - 1.3145799233 + - -0.4652839211 + - -0.8027280843 + - - -1.3146704325 + - -0.4651567547 + - 0.8027559589 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index a3d64d4dd0..ba296dae8c 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -40,6 +40,40 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.145550439616805 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1372762228 + - -0.1091185664 + - -2.6638e-06 + - - -0.1577288327 + - 0.5352626384 + - 2.327e-06 + - - -1.0881935788 + - -0.2957630803 + - -1.5857e-06 + - - 0.8691695096 + - -1.0430479344 + - 1.53797e-05 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index 4745461869..4d416ce5ad 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.147997206764316 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1765072462 + - -0.1682433154 + - -0.0 + - - -0.0991367045 + - 0.3499294662 + - 0.0 + - - -1.2172406056 + - -0.2277925725 + - 0.0 + - - 2.0346695217 + - 0.4969737086 + - 0.0 + - - 1.3473431683 + - -1.2421507424 + - -0.0 + - - -0.108311096 + - 1.4774007092 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index 2a0fa1bc10..9e3e56c1cb 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.770121875901681 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1640121576 + - -0.1698752379 + - -0.0 + - - -0.135845638 + - 0.406006227 + - -0.0 + - - -1.1609278565 + - -0.2658249186 + - 0.0 + - - 2.0522864126 + - 0.4488926855 + - -0.0 + - - 1.2627625905 + - -1.2480815578 + - 0.0 + - - -0.1966252679 + - 1.5090022867 + - -0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index 3b4485379a..35dcd95cbf 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.52403845122269 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5737523758 + - -0.0255296423 + - -0.0 + - - -0.7587138911 + - 0.1938506943 + - -0.0 + - - 1.2933721046 + - 0.8069570812 + - -0.0 + - - 1.0790342384 + - -1.0109919332 + - 0.0 + - - -1.2626372508 + - -0.80589146 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index bc92167b85..1a231bfdd2 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -81,13 +81,82 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.3478175936610235 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1363559324 + - 0.2196876905 + - 0.2097192225 + - - -0.926307242 + - 0.2085442015 + - -0.3171173255 + - - -0.0406736888 + - -0.7970798292 + - -0.0570836862 + - - 1.2805501062 + - -0.4877129655 + - 0.0025767365 + - - 1.8143237896 + - 0.7158438034 + - 0.1494991023 + - - -2.8396878604 + - 0.9883592301 + - -0.0758416615 + - - -2.4474661266 + - -0.5374736807 + - 0.9172885374 + - - -0.5714119178 + - 0.9527239051 + - -1.0250872338 + - - 1.8777072206 + - -1.3883877068 + - -0.069102465 + - - 2.8902402514 + - 0.8095108025 + - 0.176270384 + - - 1.2227436154 + - 1.6137297034 + - 0.2650755142 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.899836968837967 + value: 27.899836968837953 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index 485fe56b5c..b81f32e4fd 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.049588688615216 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1735027083 + - -0.197646277 + - -0.0 + - - 0.018854561 + - 0.4315767795 + - 0.0 + - - -1.1499804771 + - -0.223006973 + - 0.0 + - - 1.2265964564 + - -1.2781247781 + - -0.0 + - - 2.0894907787 + - 0.3751420253 + - -0.0 + - - -0.1204065568 + - 1.506462494 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index e58330cbd6..0d6332e2df 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -13,7 +13,46 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.57432904571526 + value: 71.5743290457152 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5853724512 + - -0.0300252266 + - -0.0 + - - -0.7036533325 + - 0.143285302 + - 0.0 + - - 1.2782757031 + - 0.8072814639 + - -0.0 + - - 1.0308743264 + - -1.026363791 + - 0.0 + - - -1.5994647412 + - -0.4604781254 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.32491651866029 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 10e0f39053..605114e33a 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -40,13 +40,47 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 98.38069541056096 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8146607979 + - -2.0992e-06 + - -0.0 + - - -0.4749696621 + - -3.772e-07 + - 0.0 + - - -1.0190604838 + - 0.9412349592 + - -0.0 + - - -1.0190863305 + - -0.9412201008 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 117.97965966678835 + value: 117.9796596667883 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index 76efae5f0a..3e9ceb22e4 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -33,6 +33,35 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.43219685740424 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.116066076 + - - -0.76220526 + - -0.0 + - -0.464264304 + - - 0.76220526 + - 0.0 + - -0.464264304 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index 070b6e5ffd..bd9ad39104 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -51,6 +51,50 @@ calculated_data: - Cl - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.5343608320949689 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.66063218 + - -0.0 + - 0.9535954767 + - - -1.64349133 + - -0.0 + - -0.4475060733 + - - 0.66063218 + - -0.0 + - 0.9535954767 + - - 1.64349133 + - 0.0 + - -0.4475060733 + - - -1.20708587 + - -0.0 + - 1.8860303867 + - - 1.20708587 + - -0.0 + - 1.8860303867 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index ae8ea92059..c40ec1f9f4 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.5798761341900057 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6618809757 + - -1.2975769338 + - -0.0577047574 + - - -0.660106336 + - -1.2983908013 + - 0.0577660952 + - - -1.4892932579 + - -0.0460910356 + - 0.1105634764 + - - -0.6932636054 + - 1.1835406808 + - -0.3194342093 + - - 0.6917094499 + - 1.1843406785 + - 0.3195145613 + - - 1.4893525542 + - -0.0441875456 + - -0.1106805881 + - - 1.190911318 + - -2.2443532198 + - -0.1131046133 + - - -1.1880132052 + - -2.2457997705 + - 0.1131997355 + - - -2.3729820366 + - -0.1658195819 + - -0.5228956606 + - - -1.872472796 + - 0.089391152 + - 1.1294616136 + - - -1.2381585506 + - 2.0948951208 + - -0.0622534904 + - - -0.5839560888 + - 1.1779798464 + - -1.4094126371 + - - 0.5822547596 + - 1.1783952493 + - 1.4094797957 + - - 1.2354130065 + - 2.0964487793 + - 0.0625339531 + - - 1.8719870935 + - 0.0918021575 + - -1.1297091683 + - - 2.3733378168 + - -0.1627499909 + - 0.522553003 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/gammaButyrolactone.yml b/input/reference_sets/main/gammaButyrolactone.yml index f97853f5c4..0db4e465c5 100644 --- a/input/reference_sets/main/gammaButyrolactone.yml +++ b/input/reference_sets/main/gammaButyrolactone.yml @@ -19,7 +19,81 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -87.56519849631377 + value: -87.56519849631371 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0717131136 + - -0.0290257954 + - 0.0687179155 + - - -0.8821655342 + - -0.0028128218 + - -0.0016330936 + - - -0.1280056234 + - -1.1242081456 + - 0.0463155472 + - - 1.2581100966 + - -0.8185435979 + - -0.1272602086 + - - 1.3986383101 + - 0.6642209089 + - 0.214225095 + - - 0.0257895769 + - 1.2018199555 + - -0.1644844586 + - - 1.8292815365 + - -1.4768036442 + - 0.5250049018 + - - 1.5300020773 + - -1.0278482335 + - -1.1657694563 + - - 2.2221429701 + - 1.1346788175 + - -0.3204969153 + - - 1.5735903142 + - 0.7885599608 + - 1.2841763569 + - - -0.0242621159 + - 1.5113721201 + - -1.2117655554 + - - -0.3352395827 + - 2.0278058396 + - 0.4434989618 + 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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -88.42964613439283 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 48a3ebc9de..6e61c7e248 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -21,7 +21,91 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.046322132835048 + value: -31.046322132835034 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5543629763 + - 1.3416451075 + - -0.0954920532 + - - -0.0003817329 + - 3.56457e-05 + - 0.3739319612 + - - 0.8850729778 + - -1.1505097796 + - -0.0954522591 + - - -1.4393893097 + - -0.1909237871 + - -0.0954818558 + - - -0.0564480248 + - 2.173453209 + - 0.2626637522 + - - 1.5752415345 + - 1.4967452833 + - 0.2608220687 + - - 0.5732332234 + - 1.3900788989 + - -1.1885925844 + - - -0.0003590574 + - -0.0001192608 + - 1.4703681268 + - - 0.5083870912 + - -2.1137021807 + - 0.256160542 + - - 1.9094392362 + - -1.0391097982 + - 0.2672737472 + - - 0.9219785096 + - -1.1881622246 + - -1.1885392637 + - - -2.0857303024 + - 0.6137815619 + - 0.2622424982 + - - -1.8524203685 + - -1.1371949454 + - 0.2611163315 + - - -1.4913113109 + - -0.1972536627 + - -1.1885499768 + 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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.59151314887612 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index b31b6ad18c..c6f1dac7ff 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -94,6 +94,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.03679704977973 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2631876486 + - 0.6775816164 + - 0.1012776734 + - - 5.1716e-06 + - -0.0588018003 + - -0.3463669214 + - - 1.2632476129 + - 0.6774947113 + - 0.1012111523 + - - -5.12149e-05 + - -1.4769675539 + - 0.1026679083 + - - -1.2810306043 + - 1.6969008724 + - -0.2903549917 + - - -2.1631942291 + - 0.1679566704 + - -0.2490614453 + - - -1.3114771941 + - 0.7334629227 + - 1.1917474809 + - - -4.75851e-05 + - -0.0567948406 + - -1.4501176586 + - - 1.2811473688 + - 1.6967588706 + - -0.2905455278 + - - 1.3114516264 + - 0.7334969017 + - 1.1916728111 + - - 2.1632083933 + - 0.1677380812 + - -0.2490399594 + - - -0.9279283069 + - -2.0277356875 + - 0.19603172 + - - 0.9277870052 + - -2.0276256314 + - 0.1969286956 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index 4e04efa5b8..a79e46ce8b 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.010572577207896 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.081280588 + - 0.0368016535 + - 0.103967154 + - - 0.751505142 + - 0.6779014849 + - -0.2730028335 + - - -0.4814064099 + - 0.0024910113 + - 0.3336701565 + - - -1.7404911201 + - 0.7987142641 + - 0.0033817411 + - - -0.6301911531 + - -1.4468905643 + - -0.1213449716 + - - 2.1935099358 + - -0.026648421 + - 1.189734029 + - - 2.9202271274 + - 0.6189309143 + - -0.2815486646 + - - 2.1751998718 + - -0.9735138308 + - -0.2983719726 + - - 0.7595866159 + - 1.7272542015 + - 0.0396059338 + - - 0.6449381122 + - 0.6888857985 + - -1.3645446125 + - - -0.3564244969 + - 0.0032241681 + - 1.4242556865 + - - -1.664396145 + - 1.8297390257 + - 0.3563117147 + - - -2.625957744 + - 0.3521597222 + - 0.4610612516 + - - -1.9063074318 + - 0.8289957607 + - -1.0778510428 + - - -0.7154377879 + - -1.5025458389 + - -1.2112386924 + - - -1.5289366324 + - -1.8988209274 + - 0.3039444193 + - - 0.2198162935 + - -2.0617676695 + - 0.1786144704 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index 340858290b..9e1dcb1db5 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -76,6 +76,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.576325032766643 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.289501187 + - -0.1982973865 + - 0.0021531432 + - - 4.1876e-06 + - 0.5367995542 + - -0.0339266376 + - - -1.2894966134 + - -0.1982910155 + - 0.0021547172 + - - 1.3268027504 + - -0.9816356981 + - -0.7639225842 + - - 2.1428970472 + - 0.463012436 + - -0.1500967846 + - - 1.4378991265 + - -0.709108735 + - 0.9650267202 + - - 4.2462e-06 + - 1.6141839816 + - 0.0757068482 + - - -1.4377935371 + - -0.7093421174 + - 0.9649148879 + - - -2.1429035881 + - 0.4630727207 + - -0.1498106333 + - - -1.3269586125 + - -0.9814495009 + - -0.7641057908 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index 102132c70d..a016f517e8 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -21,7 +21,91 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.419146801079368 + value: -29.419146801079354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9489036988 + - -0.1198811953 + - -4.83585e-05 + - - 0.5638134626 + - 0.5130688232 + - 6.18752e-05 + - - -0.5637789968 + - -0.5130018584 + - 6.19855e-05 + - - -1.9489186405 + - 0.1198409282 + - -4.68782e-05 + - - 2.093224505 + - -0.7500594337 + - -0.8813018357 + - - 2.7360492405 + - 0.6363906126 + - -0.0003143179 + - - 2.0935196373 + - -0.7497869716 + - 0.8813517975 + - - 0.4574136284 + - 1.1636812844 + - 0.8749551033 + - - 0.4573165207 + - 1.1637434049 + - -0.8747721881 + - - -0.4573016662 + - -1.1636766532 + - -0.8747765215 + - - -0.4573708416 + - -1.1636252837 + - 0.8749444681 + - - -2.0935329314 + - 0.7499417246 + - 0.881209882 + - - -2.7359799291 + - -0.63652693 + - -1.4687e-05 + - - -2.0934553084 + - 0.7497580595 + - -0.8814534448 + 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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.969204500509544 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index 035a39f5c0..88004fc5a1 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -94,6 +94,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.378231788620727 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8783779027 + - -0.1335477769 + - 0.0136041612 + - - 0.5055238654 + - 0.5217907663 + - -0.0436033306 + - - -0.6382966492 + - -0.4867704431 + - 0.0192214468 + - - -1.9877348334 + - 0.128710524 + - -0.0060968714 + - - 2.0061544297 + - -0.6998059868 + - 0.9395748567 + - - 2.0188168035 + - -0.8279742489 + - -0.818603857 + - - 2.6776934942 + - 0.6078675421 + - -0.0361961829 + - - 0.3998794829 + - 1.2305638438 + - 0.7842376555 + - - 0.4138610882 + - 1.1092812826 + - -0.9621870563 + - - -0.5407134558 + - -1.2053488043 + - -0.8051220192 + - - -0.524469596 + - -1.0955257611 + - 0.9313926607 + - - -2.8708125691 + - -0.4744113303 + - -0.1711471289 + - - -2.1276313907 + - 1.174255041 + - 0.2392986353 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index def16185b1..e7f2400eb8 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -153,6 +153,135 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.630057724933984 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.8134646254 + - -0.3565392886 + - -9.3888e-06 + - - 2.5497460687 + - 0.4937290657 + - -0.0001360984 + - - 1.2732558363 + - -0.3393770693 + - 9.18278e-05 + - - 1.53899e-05 + - 0.497567074 + - 7.0795e-05 + - - -1.2732188638 + - -0.3393962799 + - 5.94386e-05 + - - -2.5497234015 + - 0.4937040593 + - 8.14798e-05 + - - -3.8134818445 + - -0.356520996 + - -0.0001234612 + - - 3.8525201415 + - -1.0008265082 + - 0.8819814842 + - - 3.8522418231 + - -1.0015010966 + - -0.8815193512 + - - 4.7140320763 + - 0.260323015 + - -0.000397707 + - - 2.5499239752 + - 1.1521114792 + - 0.8751404859 + - - 2.5498473788 + - 1.1517200719 + - -0.8757076747 + - - 1.2729896058 + - -0.9992250825 + - -0.8756464539 + - - 1.2731415111 + - -0.998991565 + - 0.8760029931 + - - -1.19058e-05 + - 1.1568512093 + - -0.8759471492 + - - -3.67213e-05 + - 1.1568899467 + - 0.8760550608 + - - -1.2730878093 + - -0.9991571068 + - 0.8758607614 + - - -1.2731019937 + - -0.9990936145 + - -0.8757914497 + - - -2.5499623861 + - 1.1517873346 + - 0.8755820079 + - - -2.5498475807 + - 1.1519964366 + - -0.8752642704 + - - -3.8524445751 + - -1.0009901523 + - -0.8819903947 + - - -3.8525405996 + - -1.0013015324 + - 0.8815063448 + - - -4.7140098038 + - 0.2604077742 + - -7.22437e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index e5ed723b5b..ff322d0b21 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -135,6 +135,120 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.82012236046378 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.200155494 + - -0.2081912188 + - -0.0001001017 + - - 1.8787355898 + - 0.5490732295 + - 2.40086e-05 + - - 0.6644194839 + - -0.3723933418 + - 8.22377e-05 + - - -0.6644001219 + - 0.3725464835 + - 0.0001145 + - - -1.8786578427 + - -0.5490146267 + - 4.11706e-05 + - - -3.2002042551 + - 0.2080366094 + - -0.0001141351 + - - 4.0539408682 + - 0.471964597 + - -0.0004114757 + - - 3.28533608 + - -0.8486311136 + - -0.8816162055 + - - 3.2857018522 + - -0.8483232189 + - 0.8816034585 + - - 1.8320319442 + - 1.2059113764 + - -0.8751926299 + - - 1.8321667033 + - 1.2058821673 + - 0.8752693405 + - - 0.7108853505 + - -1.0306002849 + - -0.8757055697 + - - 0.7109584918 + - -1.0306196388 + - 0.8758482307 + - - -0.7109770705 + - 1.0307850385 + - -0.8756407431 + - - -0.7110033756 + - 1.030705459 + - 0.8759255186 + - - -1.8320665589 + - -1.2058197996 + - 0.8752890489 + - - -1.8319232232 + - -1.205872564 + - -0.8751620609 + - - -3.2856466388 + - 0.8482635866 + - -0.8817607072 + - - -3.2858445616 + - 0.8483165486 + - 0.8814686527 + - - -4.0538499495 + - -0.472304965 + - -0.0002009383 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 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 + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index 9ff4f23fff..c5cf3b789f 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -33,7 +33,151 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.56212239507111 + value: -48.56212239507108 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.4644065952 + - -0.2571798308 + - -0.0001455114 + - - 3.1675788635 + - 0.5415687884 + - -6.1174e-06 + - - 1.9254656786 + - -0.3420859609 + - 2.19319e-05 + - - 0.6199155974 + - 0.4431915979 + - 0.0001378578 + - - -0.6198623473 + - -0.4429496116 + - 0.0001108205 + - - -1.9254698586 + - 0.3422412365 + - 0.0001096369 + - - -3.1674763834 + - -0.5415846733 + - 4.69471e-05 + - - -4.4644815553 + - 0.2568837336 + - -0.0002059072 + - - 5.3395434691 + - 0.3952752328 + - -0.0003521819 + - - 4.529009042 + - -0.8998630522 + - -0.8817845813 + - - 4.5292982995 + - -0.8997263039 + - 0.8815718479 + - - 3.1413029712 + - 1.1993845401 + - -0.8753226417 + - - 3.1414247634 + - 1.199294765 + - 0.8753808688 + - - 1.9517489611 + - -1.00137289 + - 0.8757861548 + - - 1.9516379186 + - -1.0012487203 + - -0.8758426159 + - - 0.5937059749 + - 1.1021706166 + - -0.8756994134 + - - 0.5937684675 + - 1.1020510577 + - 0.8760627773 + - - -0.5937422174 + - -1.1018538412 + - -0.8757889088 + - - -0.5937461448 + - -1.1019204802 + - 0.8759571016 + - - -1.9518129711 + - 1.0014646353 + - -0.8757005756 + - - -1.9518617185 + - 1.0014335657 + - 0.8759401046 + - - -3.1413029012 + - -1.1992819545 + - 0.8754560808 + - - -3.1410993133 + - -1.1994444294 + - -0.8752364583 + - - -4.5293319497 + - 0.8993486363 + - -0.881987086 + - - -4.5295537921 + - 0.8995870047 + - 0.8813794328 + - - -5.3394483994 + - -0.3958100614 + - -0.0002378554 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 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 + - H + - H + - H + - H + - H + - H + - H + - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.764104836057214 class: ThermoData xyz_dict: coords: @@ -177,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.79061663265265 + value: -6.790616632652647 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index b01c7a49fa..e550e4de81 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -24,7 +24,106 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.87042488854104 + value: -33.870424888541024 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5402422919 + - -0.325287458 + - -4.01095e-05 + - - 1.2754218556 + - 0.5233789061 + - 3.8204e-06 + - - 1.90848e-05 + - -0.3111844635 + - 9.42687e-05 + - - -1.2754003245 + - 0.5233585376 + - 8.9461e-06 + - - -2.5402503982 + - -0.3252777679 + - -4.08237e-05 + - - 3.4399904292 + - 0.2927628846 + - -0.0002733871 + - - 2.579894201 + - -0.9699921311 + - -0.8816909905 + - - 2.5801513129 + - -0.9697306555 + - 0.8817908186 + - - 1.2747720787 + - 1.1815300404 + - -0.875474564 + - - 1.2748798131 + - 1.1816151072 + - 0.8754173756 + - - -6.933e-07 + - -0.9710959861 + - 0.8759722321 + - - -3.2032e-06 + - -0.971240071 + - -0.8756771384 + - - -1.274879667 + - 1.1815851841 + - 0.8754282139 + - - -1.2748021414 + - 1.1815178064 + - -0.8754637569 + - - -2.5800761692 + - -0.9698470211 + - -0.8817883666 + - - -2.5801544085 + - -0.969858714 + - 0.8816890739 + - - -3.4399666094 + - 0.2928270302 + - -8.61225e-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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.58688984969169 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index cadaafa19b..fbff3875bb 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -141,6 +141,125 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.2988783582379533 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.7142048849 + - 0.0009710843 + - -0.2408503333 + - - -2.225658363 + - -0.0041037523 + - -0.5592875971 + - - -1.351161474 + - 0.0029114218 + - 0.6967331899 + - - 0.1201430484 + - 0.0020349536 + - 0.3765769294 + - - 0.8111643672 + - -1.193338485 + - 0.2041800517 + - - 2.1556661497 + - -1.1986887326 + - -0.1342435196 + - - 2.834582461 + - -0.0018561117 + - -0.3062098291 + - - 2.1583841846 + - 1.1969322438 + - -0.1367501041 + - - 0.8137262806 + - 1.1956428858 + - 0.2015750321 + - - -4.3151649699 + - -0.0037252756 + - -1.1518403667 + - - -3.9951353841 + - -0.8760867866 + - 0.3476202067 + - - -3.9915356476 + - 0.8868316487 + - 0.33603039 + - - -1.9714091661 + - 0.8649074072 + - -1.1739128085 + - - -1.9747901396 + - -0.8828222359 + - -1.1615339101 + - - -1.5955215027 + - 0.8822940317 + - 1.3004505724 + - - -1.5944725401 + - -0.8709254984 + - 1.3090069273 + - - 0.2875871383 + - -2.134467794 + - 0.3389476938 + - - 2.6756084543 + - -2.1413989624 + - -0.2586128517 + - - 3.8859623653 + - -0.0036470772 + - -0.5677237763 + - - 2.6808227097 + - 2.1379161391 + - -0.2630914238 + - - 0.2921980648 + - 2.1380913571 + - 0.3343164271 + 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 LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index 3f0325d924..a187a4fe8e 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.56113505467553 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0442504813 + - -0.6446794454 + - 0.9138553647 + - - 0.00036395 + - -0.0002437976 + - 0.0001811297 + - - -0.6064527269 + - 0.2268733546 + - -1.3860824718 + - - 0.4368973701 + - 1.341968143 + - 0.5911423755 + - - 1.2141043592 + - -0.9242989201 + - -0.1191284182 + - - -1.3709291156 + - -1.6099375762 + - 0.5184690579 + - - -0.641020115 + - -0.812140655 + - 1.9158953978 + - - -1.9275813586 + - -0.0082950451 + - 1.0118065674 + - - 0.1173429714 + - 0.6897896717 + - -2.0618449381 + - - -0.9273718599 + - -0.7166406979 + - -1.8351086217 + - - -1.478998722 + - 0.8828678561 + - -1.32985119 + - - 1.186252365 + - 1.8255548025 + - -0.040875501 + - - -0.4119712085 + - 2.0241219228 + - 0.685340452 + - - 0.8721153945 + - 1.2114921737 + - 1.5852837062 + - - 0.9317360379 + - -1.8923085347 + - -0.5410309455 + - - 1.9786587186 + - -0.4871949477 + - -0.7666488527 + - - 1.667792066 + - -1.1050249782 + - 0.8587569889 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index ab06dfa2e9..e5ac9f6ecf 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 110.50091047960133 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7007152598 + - -1.0482216638 + - -0.0 + - - -1.4544426522 + - 0.1320980801 + - 0.0 + - - -0.6178003635 + - 1.2270479774 + - 0.0 + - - 0.6180140931 + - 1.2269561623 + - 0.0 + - - 1.4544761997 + - 0.1318803971 + - -0.0 + - - 0.7005590354 + - -1.0483377915 + - -0.0 + - - -1.2224733451 + - -1.9989196227 + - -0.0 + - - -2.5359083101 + - 0.1348954786 + - 0.0 + - - 2.5358778691 + - 0.1346809337 + - -0.0 + - - 1.2219574706 + - -1.9991957597 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index 6248ef3df6..c008c2a58c 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -21,7 +21,86 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.66572414614006 + value: 17.665724146140054 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9278868984 + - -0.1660412612 + - -0.0639137211 + - - 0.5662347251 + - 0.50501272 + - 0.071882373 + - - -0.5769296485 + - -0.445048075 + - 0.0389482316 + - - -1.9759302461 + - 0.0426495287 + - -0.0525862357 + - - 2.0033649379 + - -0.7055194926 + - -1.0102192053 + - - 2.0904497389 + - -0.8856264444 + - 0.7418653112 + - - 2.7382404663 + - 0.5638321625 + - -0.0262499668 + - - 0.4381861545 + - 1.2548026 + - -0.7202636581 + - - 0.5405052357 + - 1.0844198833 + - 1.0093858004 + - - -0.390983038 + - -1.4907306369 + - 0.2596527732 + - - -2.6830253629 + - -0.7700638678 + - -0.2215770452 + - - -2.2895048412 + - 0.5605651271 + - 0.8659613579 + - - -2.0948036646 + - 0.7688831945 + - -0.8645392538 + 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='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.992101861877433 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index d466337702..33f92c3a6c 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -94,13 +94,92 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.277672631125359 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4899110673 + - 1.3962838834 + - -0.0150427111 + - - 0.0007733054 + - -0.0004308548 + - 0.1493315511 + - - 1.4555759381 + - -0.2742022094 + - -0.0149737561 + - - -0.9652404534 + - -1.1220675607 + - -0.0150231898 + - - -1.471610533 + - 1.5352403132 + - 0.4447808504 + - - 0.1985363421 + - 2.1222355515 + - 0.4244503858 + - - -0.5990842201 + - 1.666991999 + - -1.0774874331 + - - 1.743116794 + - -0.3249924915 + - -1.0774764099 + - - 2.0669213985 + - 0.5108332683 + - 0.4368777674 + - - 1.7399031125 + - -1.23015094 + - 0.4316200683 + - - -1.9294999509 + - -0.8952904371 + - 0.4469780414 + - - -1.1678048387 + - -1.3326247781 + - -1.0774241114 + - - -0.5876644416 + - -2.0497420363 + - 0.4219294763 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.57658082052286 + value: 30.576580820522846 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index d01fa2b578..f7048d7ca2 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.0469223675587696 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9526951559 + - -0.0786726467 + - 3.0256e-05 + - - 0.5331469028 + - 0.3937045128 + - -4.91376e-05 + - - -0.5330841705 + - -0.3935383261 + - -4.59587e-05 + - - -1.9527280226 + - 0.0785798118 + - 3.04395e-05 + - - 2.0092180585 + - -1.1684224968 + - -0.0006225567 + - - 2.4890494469 + - 0.2896501589 + - 0.8786640324 + - - 2.4895222765 + - 0.2907297434 + - -0.8778533988 + - - 0.3834415286 + - 1.4724800678 + - -8.38746e-05 + - - -0.3833161787 + - -1.4723037321 + - -8.27425e-05 + - - -2.4894386976 + - -0.2907886646 + - -0.8779515595 + - - -2.4890909104 + - -0.2900962622 + - 0.8785201902 + - - -2.0095647177 + - 1.1683110748 + - -0.0003836853 + 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='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: