From e2e93fb51dad93fa9d8271209cfbb50641a84c58 Mon Sep 17 00:00:00 2001 From: Kevin Spiekermann Date: Fri, 12 Feb 2021 16:18:56 -0500 Subject: [PATCH 1/8] Add freq scaling factor for wb97x-d3/def2-tzvp from qchem --- input/quantum_corrections/data.py | 1 + 1 file changed, 1 insertion(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 46fcc7a130..a0bad87247 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -453,6 +453,7 @@ "LevelOfTheory(method='wb97xd',basis='6311++g(d,p)',software='gaussian')": 0.988, # [4] "LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian')": 0.988, # [4] "LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian')": 0.986, # [4] + "LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem')": 0.984, # [4] "LevelOfTheory(method='wb97mv',basis='def2tzvpd')": 1.002, # [4] "LevelOfTheory(method='apfd',basis='def2tzvp')": 0.993, # [4] "LevelOfTheory(method='apfd',basis='def2tzvpp')": 0.992, # [4] From 839ad758ffa953cfa79de9406d5e28b1263ee9fe Mon Sep 17 00:00:00 2001 From: Kevin Spiekermann Date: Fri, 12 Feb 2021 21:42:30 -0500 Subject: [PATCH 2/8] Add AEC for wb97x-d3/def2-tzvp --- input/quantum_corrections/data.py | 12 ++++++++++++ 1 file changed, 12 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index a0bad87247..7d3047f140 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -85,6 +85,18 @@ 'Br': -2573.9713149056824 }, + + "LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem')": { + 'H': -0.49991749801833063, + 'C': -37.84993993601866, + 'N': -54.58750889521559, + 'O': -75.07402423801669, + 'F': -99.7392410428872, + 'S': -398.10051734579775, + 'Cl': -460.1341841971797, + 'Br': -2574.175384284091 + }, + # cbs-qb3 and cbs-qb3-paraskevas have the same corrections "LevelOfTheory(method='cbsqb3',software='gaussian')": { 'H': -0.499818 + SOC['H'], 'N': -54.520543 + SOC['N'], 'O': -74.987624 + SOC['O'], From f264913f2a4a98a1fcf1419801bf75b148197166 Mon Sep 17 00:00:00 2001 From: Kevin Spiekermann Date: Sat, 13 Mar 2021 12:13:22 -0500 Subject: [PATCH 3/8] Add BAC for wb97xd3 Note that 6 species failed during QM due to the frequency being negative for spcs112, spcs229, spcs303, spcs351, spcs407, spcs419 Note that 4 species failed to converge during QM optimization: spcs149, spcs161, spcs170, spcs397 I tried changing convergence criteria, but could not fix the issue. The remaining 411 species were used when fitting BACs. --- input/quantum_corrections/data.py | 86 ++++++++++++++++++++++++++++++- 1 file changed, 85 insertions(+), 1 deletion(-) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 7d3047f140..0778c750e0 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -351,6 +351,54 @@ # Petersson-type bond additivity correction parameters pbac = { + "LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem')": { + 'Br-Br': 2.8538858565496312, + 'Br-C': 0.7442401000295052, + 'Br-Cl': 1.4802614230284123, + 'Br-F': 2.736416255234433, + 'Br-H': 2.621870101881271, + 'Br-O': -2.5510160842523026, + 'C#C': -7.91960784624303, + 'C#N': -3.860455324547094, + 'C#O': -7.484045443140786, + 'C-C': -1.0772001044563568, + 'C-Cl': -0.5670310970376374, + 'C-F': 1.3766542915303055, + 'C-H': 0.07938022932013884, + 'C-N': 0.5972252882959622, + 'C-O': -1.259196317662621, + 'C-S': -1.2748522563980267, + 'C=C': -3.8862751982539425, + 'C=N': -1.5033572837368452, + 'C=O': -2.9468957723283116, + 'C=S': -3.706130122985358, + 'Cl-Cl': 0.14035451859517376, + 'Cl-F': 1.0460174011173589, + 'Cl-H': 0.3209071204050744, + 'Cl-N': 1.2589061707705715, + 'Cl-O': -1.1999427296795562, + 'Cl-S': -0.34505860235932717, + 'F-F': 1.2374483962826126, + 'F-H': -1.4703521338319447, + 'F-O': -0.00481009762224401, + 'F-S': 0.31703599826755635, + 'H-H': 0.1674983039100733, + 'H-N': 0.7829258148049894, + 'H-O': -1.2420066240352847, + 'H-S': 1.1920057754210482, + 'N#N': -0.1508747278060373, + 'N-N': 3.441798241932213, + 'N-O': 1.45170459319669, + 'N=N': 2.787293888398078, + 'N=O': -2.386682841759072, + 'O-O': -2.2679171626630166, + 'O-S': -2.648106828015405, + 'O=O': -9.840277224921445, + 'O=S': -3.4653022668813835, + 'S-S': -1.3200354762558415, + 'S=S': -6.862407370669403 + }, + # 'S-H', 'C-S', 'C=S', 'S-S', 'O-S', 'O=S', 'O=S=O' taken from http://hdl.handle.net/1721.1/98155 (both for # 'CCSD(T)-F12/cc-pVDZ-F12' and 'CCSD(T)-F12/cc-pVTZ-F12') "LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')": { @@ -425,7 +473,43 @@ } # Melius-type bond additivity correction parameters -mbac = {} +mbac = { + + "LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem')": { + 'atom_corr': { + 'Br': -4.238722748476754, + 'C': 0.20073068139268807, + 'Cl': -2.5390084551621452, + 'F': -4.393361892652579, + 'H': -2.062168626045072, + 'N': -4.999999999999999, + 'O': -2.487093711352415, + 'S': -2.384672339052671 + }, + 'bond_corr_length': { + 'Br': 2888.1231096339993, + 'C': 0.05944762961945064, + 'Cl': 257.4297204933608, + 'F': 136.98270149626455, + 'H': 1.0699994692879862, + 'N': 2.904232847702035e-28, + 'O': 120.01757300670776, + 'S': 301.64217902841733 + }, + 'bond_corr_neighbor': { + 'Br': 0.27802934476159485, + 'C': -0.0945937593307584, + 'Cl': 0.17718518179957113, + 'F': 0.14692822191237273, + 'H': -0.17947642128291777, + 'N': -0.37012075875540995, + 'O': -0.07434692843236555, + 'S': -0.1353283919911719 + }, + 'mol_corr': -3.781763592267793 + }, + +} # Frequency scale factors From 7bcec7e828f45bcded6420c8ac1adcd8cb9e68ae Mon Sep 17 00:00:00 2001 From: Kevin Spiekermann Date: Sat, 13 Mar 2021 11:56:39 -0500 Subject: [PATCH 4/8] Update reference database with wb97xd3 --- input/reference_sets/main/(E)-Diazene.yml | 34 +++++ .../main/(Methylamino)methyl.yml | 59 +++++++ .../main/(Methylthio)cyclopentane.yml | 109 +++++++++++++ .../main/(Methylthio)ethane.yml | 74 +++++++++ .../reference_sets/main/(R)-(-)-2-Butanol.yml | 89 +++++++++++ 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 | 64 ++++++++ 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 | 54 +++++++ input/reference_sets/main/1-Pentanethiol.yml | 104 +++++++++++++ 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 ++++++ input/reference_sets/main/1-Propynyl.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 | 89 +++++++++++ .../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 | 64 ++++++++ .../main/12-Propadienyl anion.yml | 46 +++++- .../main/13-Benzodithiole-2-thione.yml | 84 ++++++++++ input/reference_sets/main/13-Butadiene.yml | 64 ++++++++ input/reference_sets/main/13-Butadiyne.yml | 44 ++++++ .../main/13-Dithiane-2-thione.yml | 64 ++++++++ .../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 | 84 ++++++++++ input/reference_sets/main/15-Hexadiene.yml | 94 ++++++++++++ input/reference_sets/main/1H-124-Triazole.yml | 54 +++++++ input/reference_sets/main/1H-Imidazole.yml | 59 +++++++ input/reference_sets/main/1H-Pyrazole.yml | 59 +++++++ .../main/2-(Methylthio)propane.yml | 89 +++++++++++ input/reference_sets/main/2-Bromoethanol.yml | 59 +++++++ 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 | 59 +++++++ input/reference_sets/main/2-Hydroxyethyl.yml | 54 +++++++ .../reference_sets/main/2-Methoxypropane.yml | 89 +++++++++++ .../main/2-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-1-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-1-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-1-propanol.yml | 89 +++++++++++ .../main/2-Methyl-12-propanediamine.yml | 104 +++++++++++++ .../main/2-Methyl-2-(methylthio)propane.yml | 104 +++++++++++++ .../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 | 74 +++++++++ input/reference_sets/main/2-Propynylidyne.yml | 34 +++++ .../main/22-Dimethyl-1-propanethiol.yml | 104 +++++++++++++ input/reference_sets/main/23-Butanedione.yml | 74 +++++++++ .../main/23-Dihydrothiophene.yml | 69 +++++++++ .../reference_sets/main/23-Dimethylbutane.yml | 114 ++++++++++++++ .../main/25-Dihydrothiophene.yml | 69 +++++++++ .../main/3-Ethylsulphinyl-1-propene.yml | 99 ++++++++++++ .../main/3-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanone.yml | 94 ++++++++++++ .../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 | 64 ++++++++ .../reference_sets/main/4-Methylthiazole.yml | 69 +++++++++ .../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 | 64 ++++++++ input/reference_sets/main/Acetyl chloride.yml | 49 ++++++ 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 | 54 +++++++ input/reference_sets/main/Amidogen.yml | 29 ++++ input/reference_sets/main/Aminomethyl.yml | 44 ++++++ input/reference_sets/main/Aminomethylium.yml | 44 ++++++ input/reference_sets/main/Ammonia.yml | 34 +++++ input/reference_sets/main/Ammonium.yml | 39 +++++ input/reference_sets/main/Aniline.yml | 84 ++++++++++ input/reference_sets/main/Anisole.yml | 94 ++++++++++++ input/reference_sets/main/Azanide.yml | 29 ++++ input/reference_sets/main/Benzaldehyde.yml | 84 ++++++++++ input/reference_sets/main/Benzene.yml | 74 +++++++++ input/reference_sets/main/Benzenethiol.yml | 79 ++++++++++ input/reference_sets/main/Benzyl.yml | 84 ++++++++++ input/reference_sets/main/Benzylide.yml | 86 ++++++++++- .../main/Bicyclo1.1.0butane.yml | 64 ++++++++ .../main/Bromine monochloride.yml | 24 +++ .../main/Bromine monofluoride.yml | 24 +++ .../reference_sets/main/Bromine monoxide.yml | 24 +++ .../main/Bromodifluoromethane.yml | 39 +++++ .../main/Bromotrichloromethane.yml | 39 +++++ .../main/Bromotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Butanamide.yml | 89 +++++++++++ input/reference_sets/main/Carbon dioxide.yml | 29 ++++ .../reference_sets/main/Carbon disulfide.yml | 29 ++++ input/reference_sets/main/Carbon monoxide.yml | 24 +++ 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 | 54 +++++++ 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 | 34 +++++ input/reference_sets/main/Chloromethylene.yml | 29 ++++ .../main/Chlorooxy hypochlorite.yml | 34 +++++ .../main/Chlorotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Cyanato.yml | 29 ++++ input/reference_sets/main/Cyanic acid.yml | 34 +++++ input/reference_sets/main/Cyanic fluoride.yml | 29 ++++ input/reference_sets/main/Cyanide.yml | 24 +++ .../reference_sets/main/Cyanogen chloride.yml | 29 ++++ input/reference_sets/main/Cyanogen.yml | 34 +++++ 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 | 59 +++++++ .../main/Cyclopropanecarbonitrile.yml | 64 ++++++++ input/reference_sets/main/Cyclopropene.yml | 49 ++++++ .../main/Cyclopropenylidene.yml | 39 +++++ input/reference_sets/main/Diazenyl.yml | 29 ++++ input/reference_sets/main/Diazynium.yml | 29 ++++ input/reference_sets/main/Dibromine.yml | 26 +++- input/reference_sets/main/Dibromophosgene.yml | 34 +++++ input/reference_sets/main/Dichlorine.yml | 24 +++ .../reference_sets/main/Dichloroacetylene.yml | 34 +++++ input/reference_sets/main/Dichloromethane.yml | 39 +++++ input/reference_sets/main/Dichloromethyl.yml | 34 +++++ .../reference_sets/main/Dichloromethylene.yml | 29 ++++ .../reference_sets/main/Diethyl sulfoxide.yml | 94 ++++++++++++ .../main/Diethylhydroxylamine.yml | 99 ++++++++++++ input/reference_sets/main/Difluorine.yml | 24 +++ .../main/Difluorodichloromethane.yml | 39 +++++ .../reference_sets/main/Difluorodioxidane.yml | 34 +++++ .../reference_sets/main/Difluoromethylene.yml | 29 ++++ .../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 | 64 ++++++++ input/reference_sets/main/Dimethylamine.yml | 64 ++++++++ .../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 | 29 ++++ input/reference_sets/main/Dioxirane.yml | 39 +++++ input/reference_sets/main/Dioxygen.yml | 26 +++- input/reference_sets/main/Dioxymethyl.yml | 39 +++++ .../reference_sets/main/Disulfur monoxide.yml | 29 ++++ input/reference_sets/main/Disulfur.yml | 26 +++- input/reference_sets/main/Ethane.yml | 54 +++++++ .../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 ++++++++++ input/reference_sets/main/Ethyl bromide.yml | 54 +++++++ .../main/Ethyl methyl sulfite.yml | 89 +++++++++++ .../main/Ethyl propyl sulfide.yml | 104 +++++++++++++ input/reference_sets/main/Ethyl.yml | 49 ++++++ 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 | 34 +++++ input/reference_sets/main/Fluorobenzene.yml | 74 +++++++++ .../reference_sets/main/Fluorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Fluoroethane.yml | 54 +++++++ input/reference_sets/main/Fluoroform.yml | 39 +++++ input/reference_sets/main/Fluoroformyl.yml | 29 ++++ input/reference_sets/main/Fluoromethylene.yml | 29 ++++ .../reference_sets/main/Fluoromethylidyne.yml | 24 +++ input/reference_sets/main/Fluorooxidanyl.yml | 24 +++ .../main/Formaldehyde cation.yml | 36 ++++- 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 | 74 +++++++++ input/reference_sets/main/Furan.yml | 59 +++++++ input/reference_sets/main/Glyoxal.yml | 44 ++++++ input/reference_sets/main/Hydrazine.yml | 44 ++++++ .../main/Hydrazinecarbothioamide.yml | 64 ++++++++ input/reference_sets/main/Hydrazino.yml | 39 +++++ input/reference_sets/main/Hydrazoic acid.yml | 34 +++++ .../reference_sets/main/Hydrogen bromide.yml | 26 +++- .../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 | 34 +++++ .../reference_sets/main/Hydrogen sulfide.yml | 29 ++++ input/reference_sets/main/Hydroxide.yml | 24 +++ input/reference_sets/main/Hydroxyformyl.yml | 34 +++++ input/reference_sets/main/Hydroxyl.yml | 24 +++ input/reference_sets/main/Hydroxylamine.yml | 41 ++++- input/reference_sets/main/Hydroxymethyl.yml | 39 +++++ .../reference_sets/main/Hydroxymethylene.yml | 34 +++++ .../reference_sets/main/Hydroxymethylium.yml | 39 +++++ .../main/Hydroxyoxomethylium.yml | 34 +++++ input/reference_sets/main/Hypobromite.yml | 24 +++ .../reference_sets/main/Hypobromous acid.yml | 29 ++++ .../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 | 24 +++ 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 | 79 ++++++++++ input/reference_sets/main/Ketene.yml | 39 +++++ 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 | 34 +++++ input/reference_sets/main/Methanimine.yml | 39 +++++ input/reference_sets/main/Methanol.yml | 44 ++++++ input/reference_sets/main/Methoxide.yml | 39 +++++ input/reference_sets/main/Methoxy.yml | 39 +++++ .../main/Methoxyacetonitrile.yml | 64 ++++++++ input/reference_sets/main/Methyl bromide.yml | 39 +++++ input/reference_sets/main/Methyl fluoride.yml | 39 +++++ input/reference_sets/main/Methyl formate.yml | 54 +++++++ .../main/Methyl hydroperoxide.yml | 49 ++++++ 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 | 36 ++++- .../main/Methylamidogen anion.yml | 44 ++++++ 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 | 29 ++++ .../main/Methyleneamidogen anion.yml | 34 +++++ .../reference_sets/main/Methyleneamidogen.yml | 34 +++++ 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 | 24 +++ input/reference_sets/main/Nitrite.yml | 29 ++++ 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 | 29 ++++ .../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 | 64 ++++++++ input/reference_sets/main/Oxirane.yml | 49 ++++++ input/reference_sets/main/Oxoethenyl.yml | 34 +++++ input/reference_sets/main/Oxomethylium.yml | 29 ++++ 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 | 34 +++++ .../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 | 74 +++++++++ input/reference_sets/main/Phenoxy.yml | 74 +++++++++ input/reference_sets/main/Phenyl.yml | 69 +++++++++ input/reference_sets/main/Phenylethene.yml | 94 ++++++++++++ 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 | 59 +++++++ input/reference_sets/main/Propionaldehyde.yml | 64 ++++++++ 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 | 84 ++++++++++ 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 | 44 ++++++ .../main/Tetrafluoromethane.yml | 39 +++++ .../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 | 114 ++++++++++++++ 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 | 89 +++++++++++ input/reference_sets/main/Trichloromethyl.yml | 34 +++++ input/reference_sets/main/Trifluoromethyl.yml | 34 +++++ input/reference_sets/main/Trimethylamine.yml | 79 ++++++++++ .../reference_sets/main/Trimethylthiirane.yml | 94 ++++++++++++ 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 bromide.yml | 44 ++++++ input/reference_sets/main/Vinyl ether.yml | 69 +++++++++ input/reference_sets/main/Vinyl fluoride.yml | 44 ++++++ input/reference_sets/main/Vinyl.yml | 39 +++++ input/reference_sets/main/Vinylidene.yml | 34 +++++ input/reference_sets/main/Water.yml | 31 +++- .../main/cis-12-Dichloroethene.yml | 44 ++++++ input/reference_sets/main/cyclohexene.yml | 94 ++++++++++++ .../main/gammaButyrolactone.yml | 74 +++++++++ input/reference_sets/main/iso-Butane.yml | 84 ++++++++++ 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 | 84 ++++++++++ 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 | 144 ++++++++++++++++++ input/reference_sets/main/n-Pentane.yml | 99 ++++++++++++ .../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 | 79 ++++++++++ input/reference_sets/main/t-Butyl.yml | 79 ++++++++++ input/reference_sets/main/trans-2-Butene.yml | 74 +++++++++ 411 files changed, 23314 insertions(+), 10 deletions(-) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 49f725b38c..2d28961b35 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.15740016444703 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index 2b8902d62f..9043a2462a 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -70,6 +70,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.41076960532921 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index caba7f147c..a3bea963b3 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.347056454695299 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index c22537aa78..d7023566a9 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.157136501031381 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index dd92b5bace..72470bc3af 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.07647602432246 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index 557bb3d06c..b94d1ed4c7 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.26647182988558277 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index a082ad0777..a1a7357140 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.591921383222353 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index 1fe71917e7..12c1de99b1 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.190690698461427 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 976726d8ca..aa66fa6ffb 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.438399626101756 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index a7623f4802..4600c88059 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.89983092225369 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index f6724cb370..fc434fe160 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.521729310082423 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index 2b5531d2a6..945bbaa96d 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.238387040038287 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index e70676da97..e701f0c868 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.786051219356556 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index 4692c9ee22..d7d18607c3 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -64,6 +64,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.99140147921255 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index caada95ddd..caddc3243c 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.375680061893302 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index 7bf44b4373..afadcf78a8 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.17982688407984 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index e092efe7a7..52620efb99 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.054173249551416 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index a57164be3b..15b4a4fac7 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.942927090440506 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index 87fe485afd..1f2505187d 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.41097653407418 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index 25021bf891..12031437df 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 73.62792726916697 + 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 charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index f647bd0562..55d5f0e088 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 134.4998728120056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1265816917 + - -0.0214041685 + - -8.9357e-06 + - - -0.3152865149 + - 0.121819655 + - 3.61023e-05 + - - -1.562793781 + - -0.0586692387 + - -1.72269e-05 + - - 1.5697998418 + - 0.4190197082 + - 0.8941733812 + - - 1.3694085268 + - -1.0889133563 + - -0.0002293344 + - - 1.5697832564 + - 0.4194161617 + - -0.8940036851 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index e3d994977e..090f08f9bf 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.572526137099675 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index 91b1ecf8f4..6b6e48c3ee 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.399682576380128 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index 5f3dd43613..bc0237a1e4 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -121.88734935241193 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index e02f8b8fb6..5ee1c54d26 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -83.50347164563627 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index d7fc7aa11b..93cb4471a8 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -86.5837866864244 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index 1d301c1e38..1f73953400 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.829446551029463 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index 092dfcbad8..799b42f17b 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.774857847001705 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index 86d846c1f8..1d0848d128 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.764762730817857 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index a6d8b5826d..96ef026fc5 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.116454544208931 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index 1f3599b4ad..c56da253b3 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.05060819542676 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index 64656a34e7..ca53259a73 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.2757459553494983 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index fff772279f..5b79346eb1 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.7609183632865 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index 05e8d9ff69..1e43fef7b2 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.0276743718686 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index 6e4920d50e..516c138f16 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.7412085675348794 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index 01f1f42c60..8356d71d26 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 73.65432026896796 + 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 charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 @@ -68,7 +112,7 @@ label: 1,2-Propadienyl anion molecular_weight: class: ScalarQuantity units: amu - value: 39.05592032242566 + value: 39.05592359170969 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 945d9ea5cd..97797c0035 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 83.72679033676496 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index 6e8ad156ad..c0e1ce381c 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.91442499172133 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index ce4ba84c19..7f6b6a1807 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -51,6 +51,50 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 126.67816882154276 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index 21d1c6acb6..416ff2c09c 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.25453051166451 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index e5013879c7..28ed43a874 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.240783770880007 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index ad2db1b98b..e8ebac6538 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.28245115446881 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index 4a05c519b8..a3fa633bf0 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -103.39455050580746 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index 2f1044b3ca..ae0866d77b 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.989556203815344 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index a1916e6268..4938fb7442 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.35099477650902 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index 2b7c9b2bce..1de44259a6 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -68.1714859295673 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index 31deaf0d1e..d68ac07d02 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.742898836762645 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index 4de3cb3e5e..f27343abd9 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.69583076298261 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index cc3347ea12..aadcced0a6 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.44176399436643 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index 72ba87091a..42275e5428 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.90700821150253 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index 6477bbc690..28d23ed3d2 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.474812112458768 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Bromoethanol.yml b/input/reference_sets/main/2-Bromoethanol.yml index 37f4755aab..bbe337f5ad 100644 --- a/input/reference_sets/main/2-Bromoethanol.yml +++ b/input/reference_sets/main/2-Bromoethanol.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.55027024090577 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0543259017 + - -0.1281289849 + - 0.0285485669 + - - -0.5083662336 + - 0.9884466172 + - -0.285877847 + - - -1.7425292167 + - 0.3887326428 + - 0.3534814879 + - - -2.1166015918 + - -0.8402996687 + - -0.2128480817 + - - -0.6174770799 + - 1.0577163822 + - -1.365677688 + - - -0.2785191853 + - 1.9664740697 + - 0.1307924737 + - - -2.5761961594 + - 1.0742101362 + - 0.1791415909 + - - -1.597213633 + - 0.3064362031 + - 1.4375610794 + - - -1.3938150638 + - -1.4610005303 + - -0.083854488 + isotopes: + - 79 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Br + - C + - C + - O + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index ceb44df1a5..db02eb1b1a 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.674777472512048 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 9b23db709b..386e45cfc2 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.11976186698133 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index 316fdac4d7..ba7499ca0f 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 146.13652024737803 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index 8078bd97de..3f372dacca 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.58488279457003 + 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 + - - 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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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index eeec0f4e7b..d0b148bccb 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.135799002224745 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index f872834aaf..331e37235e 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.126048420596526 + 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 + - - 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ScalarQuantity + units: kcal/mol + value: -24.13680216488684 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 1637196de8..a83c218236 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.99906194917736 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index bd5f33d9d7..42a3639776 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.460228036479762 + 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 + - 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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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.44725182989764 + 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 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kcal/mol + value: -21.48351926872478 + 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 + - 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- 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index b6175e32da..abe3e2291a 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.235139014137747 + 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 + - - 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b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index a8ce7b6640..1de0e22671 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.392445189999496 + 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 + - 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class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.26299490784831 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index a5e36f6f5b..3e698366ba 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.15746118753616 + 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 + - 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H298: + class: ScalarQuantity + units: kcal/mol + value: 31.479890836112624 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index a78cf445f2..0f90bd81fc 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.505007239124108 + 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 + - 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- - -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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Propynylidyne.yml b/input/reference_sets/main/2-Propynylidyne.yml index 1567e3a8b8..632f0136eb 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 183.14882800778696 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index 46b8b7499f..9dbc3f4559 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.333330877701226 + 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 + - 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LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -69.65582058185834 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index 9cae949664..f0a3cb0473 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.565994371000098 + 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 + - - 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kcal/mol + value: -37.13238449625883 + 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 + - 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value: 27.912021418792293 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index beed203361..3dcd64246f 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.12856581860874 + 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 + - 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b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.227809579725264 + 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 + - 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LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.223566350480922 + 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 + - 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units: kcal/mol + value: -56.18295521780501 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index f807874d96..927333a819 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.750320191277627 + 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 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+ - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index 8b05a1b771..c3b2e5dc4e 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.361771674744 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index eb267e4c22..2acdb5b670 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.324653940045103 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index b98d2a0204..c6be05509a 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.030668291526872 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index 78cd3c6942..1a1ea53fbd 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.9897923834662 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index d0e0e7d43e..0825e0ab1a 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.36689745516661 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index 9968efc5d4..bf2381e015 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 83.15485552917333 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 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 2935cf9488..95c215ac1d 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.30122587683849 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index d724720295..a2b5e20dec 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.306651835090783 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index 1746cad0d3..cc4e882556 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.011780394795586 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index 768c3bdd44..a7256fdbca 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.44447540463758 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index d5701c9fe2..67e771b80e 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -97.65274761590736 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index e8acfd4774..eaa622f7fe 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.60648044803171 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index fe69a099d6..f2668fa9a6 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.23019248937759 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index 9ce58d78a7..13e7bca4fe 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.8768466400389584 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index 9a229a2974..a3aa3320e8 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -39,6 +39,40 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.38073937957656 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index 67e0f5d55e..79cfffb84a 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -171,6 +171,150 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.694022014068967 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index ca08efdba6..32fb621f0e 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.68302124081352 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index 75b18ced11..4d0d930746 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -64,6 +64,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.051515546984035 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index f55803401c..a8078e37d4 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -34,6 +34,35 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.216531457310175 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index 00794d3194..d4d45dc449 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.40053380182517 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index e459ec73a3..322bab6089 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 176.81710647153014 + 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 charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index 5810b1ebf4..4655aea7aa 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -39,6 +39,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.620512197136913 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index 6e6d2dd90e..fe84038efe 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 146.25144507126555 + 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 charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index 458d1e5e82..decc9bfc09 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.00329235330723 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 60ff2343cc..33f56d70e2 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.8498189535476943 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index 27881adc63..f3ef1fe1a5 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -33,6 +33,35 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.226364714355434 + 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 charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index c621ec2ad2..499a2e71f2 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.622657356474877 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index 73aebb07b9..8c423d90e8 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.59075333583729 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index a345b41787..6adaa65025 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.307493848309875 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 1ab4c03247..0c94b4be9a 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -100,6 +100,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.02352780286066 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index 2a55dc6fa2..c4fcead150 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.097288066710007 + value: 29.09728806671 class: ThermoData xyz_dict: coords: @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.53832358346949 + 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 charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index 40eb61a5b4..9d47f19c4e 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.35418776804458 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Bromine monochloride.yml b/input/reference_sets/main/Bromine monochloride.yml index 00e08e6174..a75c687b45 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - Br - Cl + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.970742401063366 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6958839369 + - - 0.0 + - 0.0 + - -1.4327022231 + isotopes: + - 79 + - 35 + symbols: + - Br + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Bromine monofluoride.yml b/input/reference_sets/main/Bromine monofluoride.yml index ef8fbd4ec8..f5441dce2c 100644 --- a/input/reference_sets/main/Bromine monofluoride.yml +++ b/input/reference_sets/main/Bromine monofluoride.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - Br - F + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.801903826936154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3585194141 + - - 0.0 + - 0.0 + - -1.3942421659 + isotopes: + - 79 + - 19 + symbols: + - Br + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Bromine monoxide.yml b/input/reference_sets/main/Bromine monoxide.yml index 88f797192d..14aac83dfc 100644 --- a/input/reference_sets/main/Bromine monoxide.yml +++ b/input/reference_sets/main/Bromine monoxide.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - Br - O + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.79533837948157 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3168024447 + - - 0.0 + - 0.0 + - -1.3860106953 + isotopes: + - 79 + - 16 + symbols: + - Br + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Bromodifluoromethane.yml b/input/reference_sets/main/Bromodifluoromethane.yml index 14014f44e0..f4e59afb26 100644 --- a/input/reference_sets/main/Bromodifluoromethane.yml +++ b/input/reference_sets/main/Bromodifluoromethane.yml @@ -45,6 +45,45 @@ calculated_data: - F - Br - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -104.97185465218321 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.9286645818 + - -0.3710621021 + - -0.0 + - - 1.5011058524 + - 0.1611909743 + - -1.08354767 + - - 1.5011058524 + - 0.1611909743 + - 1.08354767 + - - -0.9615104447 + - 0.0222016468 + - 0.0 + - - 1.0609727319 + - -1.4521225619 + - -0.0 + isotopes: + - 12 + - 19 + - 19 + - 79 + - 1 + symbols: + - C + - F + - F + - Br + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Bromotrichloromethane.yml b/input/reference_sets/main/Bromotrichloromethane.yml index 463f3bac03..3e5889a1e9 100644 --- a/input/reference_sets/main/Bromotrichloromethane.yml +++ b/input/reference_sets/main/Bromotrichloromethane.yml @@ -45,6 +45,45 @@ calculated_data: - Cl - Cl - Br + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.77475421518449 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.4119443062 + - -5.85778e-05 + - 0.0007310954 + - - 0.9961036165 + - 1.3809963284 + - 0.9269456533 + - - 0.9989603879 + - 0.1127222792 + - -1.6576553152 + - - 0.9970407334 + - -1.4932752102 + - 0.7321183518 + - - -1.5239270394 + - -0.0002053225 + - -0.0008095515 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 79 + symbols: + - C + - Cl + - Cl + - Cl + - Br charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Bromotrifluoromethane.yml b/input/reference_sets/main/Bromotrifluoromethane.yml index 18dc77103b..11ed393581 100644 --- a/input/reference_sets/main/Bromotrifluoromethane.yml +++ b/input/reference_sets/main/Bromotrifluoromethane.yml @@ -45,6 +45,45 @@ calculated_data: - F - F - Br + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -159.95235573710778 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8080331221 + - 5.77257e-05 + - -5.44795e-05 + - - 1.2667566642 + - 0.9024713785 + - 0.8529774783 + - - 1.26636601 + - -1.190016684 + - 0.3552692797 + - - 1.2671543005 + - 0.2872711604 + - -1.2079575709 + - - -1.115734043 + - 6.05986e-05 + - -6.50231e-05 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 79 + symbols: + - C + - F + - F + - F + - Br charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index 53a808d869..e429349727 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -64.60199417633059 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index 764a8b6d33..debdba79ca 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -33,6 +33,35 @@ calculated_data: - C - O - O + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -88.73185458263283 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index 95d5920d9d..59a5e32e92 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.35574404716655 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index e5f2f1d755..e04e19dfd2 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - C - O + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.93134652626648 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 1257442521..5acdd5ef9a 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -139.85257989017427 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index de089cfaf3..6e67bb7fad 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -33,6 +33,35 @@ calculated_data: - O - C - S + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.459305999610017 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index dac204680d..f053101dcc 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.362700001499768 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index 0dc6c26ffd..f1b187c969 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.487202191084588 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index 433cbc7c98..94689a0d4b 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.690486915027506 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index 30d13fa5a8..4b77ec3401 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -39,6 +39,40 @@ calculated_data: - C - Cl - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.8263331322115 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index 7a061c6dda..ca95605731 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.30223066063658 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index e545c1f329..1404cf67b5 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -45,6 +45,45 @@ calculated_data: - Cl - Cl - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.32171779501346 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index 553e1c75a0..03d7a54b2c 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -34,6 +34,35 @@ calculated_data: - Cl - C - O + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.6406730131663654 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index 53b2f36bcc..1dddfb611b 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.134073724755893 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index 9851a2ddfd..264ccd7ac9 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -40,6 +40,40 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.697584553217137 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index aed7a35adf..f37b8c87eb 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -34,6 +34,35 @@ calculated_data: - C - Cl - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 79.54773584716251 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index 7ecfcdc4a2..6bb1d389ed 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -39,6 +39,40 @@ calculated_data: - O - O - Cl + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.039060767758826 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index 6ed0004213..d9f5461090 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -45,6 +45,45 @@ calculated_data: - F - F - Cl + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -172.79855669215863 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index 17a55a62db..f5c8f0c7ab 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -34,6 +34,35 @@ calculated_data: - N - C - O + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.54424894927336 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index 1055da1a05..a80f8d11b2 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.748996440408456 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index dde892f44e..774907e602 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -33,6 +33,35 @@ calculated_data: - F - C - N + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.6443189278148065 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index a08f514495..9e35b0c5c9 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - C - N + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.205860567286976 + 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 charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index aeec9c4c7c..5255cd44e6 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.84946225269368 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyanogen.yml b/input/reference_sets/main/Cyanogen.yml index b79fd1cbbc..10988d6cfd 100644 --- a/input/reference_sets/main/Cyanogen.yml +++ b/input/reference_sets/main/Cyanogen.yml @@ -39,6 +39,40 @@ calculated_data: - C - C - N + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 83.30828831092919 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index 8e3ef42fb1..066fcd0875 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.052314242602945 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 068298d5e6..78274598b2 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.71805757346872 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index f5a325f935..80aa3d112f 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.106358233224734 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index 955700ac2d..cd40b8275a 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.76429266826878 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index cd66e911be..6d65efdd69 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.941150248526895 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index 5ea56ff003..140c747f97 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.311429557150866 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 1d5eb87c9d..637313278d 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.04272711156069 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index 8777001f70..68b66ea2d1 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.291479815438342 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index be51b2337f..8a013b5ab8 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.283680589387874 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index 6e8d3dbec4..1eadd2bf93 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 131.21295275704523 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index b62fe3e12f..de47004bf3 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 120.2212927924355 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index 944a61436c..251b010494 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.265561707448668 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index 67d7178a98..1d421a11a2 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.22263951946057 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index f53c7cd3cc..a31c8774b8 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.80901759692044 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index 7ffb057ac7..73ea44f72f 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -45,6 +45,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 124.00074635740177 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 23b1d695b7..3c84f02db3 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -34,6 +34,35 @@ calculated_data: - N - N - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.45668558625442 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 860da997dd..1da47478cb 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -33,6 +33,35 @@ calculated_data: - N - N - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 246.8554035993244 + 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 charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dibromine.yml b/input/reference_sets/main/Dibromine.yml index 416e3fec92..e8a14fc6ed 100644 --- a/input/reference_sets/main/Dibromine.yml +++ b/input/reference_sets/main/Dibromine.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - Br - Br + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.5290013327429115 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.13813023 + - - 0.0 + - 0.0 + - -1.13813023 + isotopes: + - 79 + - 79 + symbols: + - Br + - Br charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 @@ -62,7 +86,7 @@ reference_data: uncertainty: 0.3 uncertainty_type: +|- units: kJ/mol - value: 190.2 + value: 190.20000000000002 class: ReferenceDataEntry xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromophosgene.yml b/input/reference_sets/main/Dibromophosgene.yml index 5836285902..9a089cdc8c 100644 --- a/input/reference_sets/main/Dibromophosgene.yml +++ b/input/reference_sets/main/Dibromophosgene.yml @@ -39,6 +39,40 @@ calculated_data: - Br - Br - O + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.351484018090375 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7691516207 + - - -1.59113941 + - 0.0 + - -0.2873699093 + - - 1.59113941 + - -0.0 + - -0.2873699093 + - - 0.0 + - 0.0 + - 1.9376229907 + isotopes: + - 12 + - 79 + - 79 + - 16 + symbols: + - C + - Br + - Br + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index f20d8f663c..e9f6b45aa2 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - Cl - Cl + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.14035451859517376 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index 45dc6fcbd3..afbc8cf920 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -39,6 +39,40 @@ calculated_data: - C - C - Cl + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.91769145598092 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index beb13a831b..79f984ce5a 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -45,6 +45,45 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.242681840374193 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index 8e82297431..5fef5e35da 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -40,6 +40,40 @@ calculated_data: - Cl - Cl - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.3967429748364 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index 9c21286ae0..6c9e43c125 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -34,6 +34,35 @@ calculated_data: - C - Cl - Cl + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.35228402817168 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index 77d452fa13..d81e778c24 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.80413616310179 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index 963ad7b2ba..541dd4628e 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.77084545520061 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index 5954bf022e..ff9bc12efc 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - F - F + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.2374483962826126 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index 120edd209b..4f091e997f 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -45,6 +45,45 @@ calculated_data: - F - Cl - Cl + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -119.62721387855854 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index 44e40071be..bcadd1d762 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -39,6 +39,40 @@ calculated_data: - O - O - F + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.048496194804768 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index 0367acf727..b22e19bb98 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -34,6 +34,35 @@ calculated_data: - C - F - F + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.620120886494334 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index d3791b7eda..38fe7bb6a7 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -39,6 +39,40 @@ calculated_data: - F - F - O + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -145.16858892748954 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 40aeb185ea..8a1621076d 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.28370442812798 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index 7da27bbf7f..98be532561 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.10811841474424 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index cf739d1871..786dd33475 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.1674983039100733 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index dc7aeffa21..3d7e1dbd65 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -79.28528524510854 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index 9444d15f37..9d8f000908 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.9822512620096235 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index 954ddb1657..db1cd1134a 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -101.42829657022932 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index 5420182ac9..75ce8a84c1 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.02061210108106 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index 0c048e8a2c..403413ffd8 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -153.22249180146068 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index 6b8e02651b..1d2c6255ef 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.607750255794171 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index 6a4f72584e..1609010bf7 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.994757543031128 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index 9812212b9f..aaf7145961 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.135917038100047 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dinitrogen dioxide.yml b/input/reference_sets/main/Dinitrogen dioxide.yml index 328376070a..80349c529d 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.96247035467544 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index d9cbbe59bd..1122045c6c 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.6246648914008939 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index da1867c2c2..6cae0fca97 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.216612553157303 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index 0b7dec41e1..38fd2b9b29 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.68889897348625 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index a9a17e5006..6cd701adbb 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - N - N + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.9736494869894159 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index b5ff0de16c..2c7aa2db50 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -33,6 +33,35 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.110201237260489 + 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 charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index d47dad7369..ed09a34b52 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -34,6 +34,35 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.9313970200972466 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index 319b0fddbb..5560afb7f4 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -45,6 +45,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.7469296012683 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index 460c92ca07..11b0cc494d 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - O - O + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.168536426229641 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 @@ -82,6 +106,6 @@ reference_data: zpe: class: ScalarQuantity units: kJ/mol - value: 9.419155 + value: 9.419155000000002 smiles: '[O][O]' symmetry_number: 2.0 diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index 41513779be..85f0656c15 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -45,6 +45,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.84716840609392 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index 050e75ee6c..634bfbaaf3 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.06617181560409 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index dbe3e9ebd1..9ab559e8bf 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - S - S + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.023529912363973 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 @@ -74,7 +98,7 @@ reference_data: zpe: class: ScalarQuantity units: kJ/mol - value: 4.33274 + value: 4.332740000000001 NIST Chemistry WebBook: class: ReferenceDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index 695a9469e0..fb0df38f6d 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.13309745836811 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 882e7228f5..5c94e8fa37 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.80140146760762 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index ae277c8508..4a7e0513f3 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.84067034662792 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 02fa2be70b..08c644c230 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.85653555286815 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 6dc6301944..3761dcde73 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.180775283231966 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index e2614632c1..44747e0d98 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.845964203557024 + 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 charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index 72c6f19120..7ae3a0598d 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -64,6 +64,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.9654455716050525 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index c830aa0539..6d1b5b328f 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.089903691277469 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index cfcfcb66f6..b523173cc4 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.297620595986622 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethyl bromide.yml b/input/reference_sets/main/Ethyl bromide.yml index eab8c2790b..23f4b2a921 100644 --- a/input/reference_sets/main/Ethyl bromide.yml +++ b/input/reference_sets/main/Ethyl bromide.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.145136315804436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0681693322 + - -0.3946668866 + - 9.92e-08 + - - 1.0076100305 + - 0.6818941217 + - 9.124e-07 + - - -0.7888464826 + - -0.0674724435 + - -2.21e-08 + - - 1.9888149003 + - -1.027782603 + - -0.8839481248 + - - 3.0565796093 + - 0.0723453443 + - -0.0003369434 + - - 1.9892308902 + - -1.0273804291 + - 0.8842761964 + - - 1.0601617684 + - 1.3104935984 + - 0.8856461184 + - - 1.0601635481 + - 1.3104962018 + - -0.8856425432 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index 83baaacb4b..c830a9a46f 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -111.6088792150208 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index a91a38e054..829894c361 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.72231832763083 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index 8a4673ab4d..cd4e4be06a 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -58,6 +58,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.834095677248488 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index f2ed87fc9e..873eba12f3 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.946114818512747 + 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 + - 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- H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index 635d524c9a..d5bbe942c0 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.996660635158632 + 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 + - - 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glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index 9323783e72..4e7165a802 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -86.96163209994751 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index 22d2c76e79..627069d3be 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.52273884091572 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index 17afc40c72..e826f035b6 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.834777492618195 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index b8cc43f5c3..2d44130ebb 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.77227924353022 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index b547698255..e54eef30a7 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -46,6 +46,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 121.59242396823839 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 2fe2488066..d01f0911c0 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.7443058674047524 + 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 charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index b396b78fb3..dee46c7db2 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -39,6 +39,40 @@ calculated_data: - C - F - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.978244891346446 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index 3db4e032a4..b26f2eb078 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.029585057088052 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index bee19cdf80..25669c2e35 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -34,6 +34,35 @@ calculated_data: - F - O - O + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.017823597946041 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index be8be1c6b0..eae0f82246 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.84225320281043 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 8cad945c77..c40b7d917b 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -45,6 +45,45 @@ calculated_data: - F - F - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -169.3837810046248 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index f738916359..65de9d5f24 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -34,6 +34,35 @@ calculated_data: - F - C - O + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.61242109857666 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index a161a39cf7..55aa36cc6a 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -34,6 +34,35 @@ calculated_data: - C - F - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.63226458737651 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index f5563500ca..52e7b5cc85 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - C - F + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.97740955214791 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 5fa70d0545..e674b4c9b8 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - O - F + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.830812291760804 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formaldehyde cation.yml b/input/reference_sets/main/Formaldehyde cation.yml index 39e32c249d..35b6163006 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 224.86923183634156 + 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 charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 @@ -56,7 +90,7 @@ label: Formaldehyde cation molecular_weight: class: ScalarQuantity units: amu - value: 30.025979271158576 + value: 30.02598178456637 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index 29ac18eded..c7ee306ec2 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -39,6 +39,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.51773189591874 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index 50b4c08963..cc80d18e7a 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -39,6 +39,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -103.48058955046949 + 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 charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index f39f885632..e73f0e8764 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.43281402761171 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index c0a2ee973f..b46b3ad445 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.444579702889552 + 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 charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index 8b8f562e33..8343e5eda5 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.996806773389025 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index 14f2585eb5..7e912efd22 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.57518655850609 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index 4277df87cb..e73f482d36 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -34,6 +34,35 @@ calculated_data: - C - H - O + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.378086038445238 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index c7c09de2d7..3e4ce7f0c9 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -40,6 +40,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.095456249775744 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index d52f862fa7..bedd25737d 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.47804862169101 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 3158562415..8fb0890f6b 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.24995170995508 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index bee95a21e9..9cdf5a297c 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.161373375485146 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index b7d7196d57..f23eddcd41 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -51,6 +51,50 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.84334538055093 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index b6df80c60b..c4e1f220a8 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.64733953124775 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index 13558122c1..19156f1097 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.939486009952038 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index 8537e44e6c..26920184fd 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -46,6 +46,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.95987350916428 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index 42465e3094..ad5b52a2e6 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.0250471404479 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen bromide.yml b/input/reference_sets/main/Hydrogen bromide.yml index 68524314f3..cba36b76fb 100644 --- a/input/reference_sets/main/Hydrogen bromide.yml +++ b/input/reference_sets/main/Hydrogen bromide.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - Br - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.123304136298097 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0393530611 + - - 0.0 + - 0.0 + - -1.3773571389 + isotopes: + - 79 + - 1 + symbols: + - Br + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 @@ -62,7 +86,7 @@ reference_data: uncertainty: 0.2 uncertainty_type: +|- units: kJ/mol - value: 362.4 + value: 362.40000000000003 class: ReferenceDataEntry xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index a973de6343..6d0aca1736 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.350782837422287 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index d16c328780..50dede869b 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.052806133637155 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index f9cbf023d3..8410d401df 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.712726260049514 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index e98032f56e..a49819be93 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.228025591433806 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index 7beb8d0855..e22e8fd0bb 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.49032123660261 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index ff69808957..92cc33ff19 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -33,6 +33,35 @@ calculated_data: - S - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.845474331675919 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 9fff4b378d..079e980e3f 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - O - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.942206476404477 + 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 charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index 3d73dbd968..df8141ba75 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -40,6 +40,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.58447530457849 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index 96c44a3277..d91b6daa98 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - O - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.737601734704935 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index 7762df0b07..14ac4faa93 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.903366546905328 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 @@ -74,5 +113,5 @@ reference_data: units: kJ/mol value: -43.62 class: ThermoData -smiles: NO +smiles: 'NO' symmetry_number: 1.0 diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index dafc7797d6..5dec79d211 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -46,6 +46,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.268203562709866 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index d362592985..a244e52d6d 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -40,6 +40,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.028931575964613 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index ccb80ca534..183d0946e9 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 170.89509887086538 + 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 charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index 1cc9fd14f8..c83fa24a4c 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -39,6 +39,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 146.89198118502202 + 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 charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hypobromite.yml b/input/reference_sets/main/Hypobromite.yml index 5aa9e5911b..7e9927e603 100644 --- a/input/reference_sets/main/Hypobromite.yml +++ b/input/reference_sets/main/Hypobromite.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - Br - O + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.30236475149206 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3341149395 + - - 0.0 + - 0.0 + - -1.4617528605 + isotopes: + - 79 + - 16 + symbols: + - Br + - O charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hypobromous acid.yml b/input/reference_sets/main/Hypobromous acid.yml index 0fdbca33af..488ce7cbe4 100644 --- a/input/reference_sets/main/Hypobromous acid.yml +++ b/input/reference_sets/main/Hypobromous acid.yml @@ -33,6 +33,35 @@ calculated_data: - O - Br - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.68396081620688 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4302925373 + - 0.1163955661 + - -0.0 + - - -0.3763410072 + - -0.003781146 + - 0.0 + - - 1.729594954 + - -0.7988244203 + - 0.0 + isotopes: + - 16 + - 79 + - 1 + symbols: + - O + - Br + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index ddd1256c11..487d7a6980 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.672047835149609 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index 59245bb483..6fef3dce91 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.520702696781374 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index 763558e01a..5ea4ac4548 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - O - F + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.23558152350075 + 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 charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index 80f8c52c68..e3d973b6ad 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - N - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 83.46403129588194 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index 4a907a1537..b7f048edca 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -40,6 +40,40 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.53377328278962 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index 86bc5a9d1d..22a898d1b7 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.4019106580896947 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index 1df1fd94e4..8bb041ad58 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.943715521107457 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index 082ad1cd0c..785d674e3f 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.80637126729897 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index 390d76e681..99ee3689f1 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.700972949851145 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index 7bb035980d..c62a688390 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -45,6 +45,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.913179495520217 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index 003c471d0d..e2899f5bd1 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -57,6 +57,55 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.16873917495002 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index a28044c39a..2df8c49611 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.20970706754058 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index 5576a5a5a4..c40cdf5b5c 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.143594795397767 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 2b4314e34a..20d1fdbe38 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.896679494999549 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 3d9d3608e6..6681f6ef29 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -39,6 +39,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.777553685683664 + 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 charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index e660614720..0c4e7f1e5b 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.844098670123568 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index 55f0cd8d6b..d92c0ce44e 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.447213678505534 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index 0fdc374b63..7f48c08a31 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.292974141318883 + 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 charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index f8f770909f..68bf7217a9 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -46,6 +46,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.694658866969027 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index 6aa5d723d0..003a7353cc 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.5132434518113846 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl bromide.yml b/input/reference_sets/main/Methyl bromide.yml index fc43278f2d..9d2c120641 100644 --- a/input/reference_sets/main/Methyl bromide.yml +++ b/input/reference_sets/main/Methyl bromide.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.427657872587046 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.5108428635 + - 1.99247e-05 + - -0.0001546562 + - - 0.4175827661 + - -5.201e-07 + - -1.97819e-05 + - - -1.8508071659 + - -0.8480958716 + - -0.586216587 + - - -1.8506338931 + - 0.9322920677 + - -0.4403100733 + - - -1.8488985721 + - -0.0842975407 + - 1.0281469633 + isotopes: + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - Br + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index 84e57ca6eb..a94f03e729 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.3927398031933 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index fb110fbe79..cbc8142a76 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -80.77892671322046 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index 479ec2f2e1..f17962ffc0 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.27215397564982 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index c14d12a18e..ae8182c7c5 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.74574361409803 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index 081c1921e2..9304f06927 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.776725325641781 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index f79a81ed37..64594a1df0 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.59723777787462 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index 4f5528e462..f88e18f5f8 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -40,6 +40,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.32196743760678 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 @@ -72,7 +106,7 @@ reference_data: CCCBDB: atomization_energy: class: ScalarQuantity - uncertainty: 0.7 + uncertainty: 0.7000000000000001 uncertainty_type: +|- units: kJ/mol value: 1209.3 diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index f273d3c240..999f091478 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.95585237574456 + 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 charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index e16583313f..ed0d3640c4 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.90435869407145 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 1ff84b9e19..91696befce 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.361867864792848 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index 81541d5245..dc3aad3bf5 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.599908455253715 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index 4447431d62..8becdf1026 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -109.79228374460062 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index 69c897ec8d..622108e068 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -34,6 +34,35 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 94.78975519777264 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyleneamidogen anion.yml b/input/reference_sets/main/Methyleneamidogen anion.yml index faf28574b3..d37c656319 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.79209910338776 + 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 charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index 1554f5f0f1..92b5420b98 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -40,6 +40,40 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.67889443206027 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index 34cd45d2aa..a4f69a0d39 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - C - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 145.6623914580952 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index 620503aa88..dfed67c6d0 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -39,6 +39,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 260.90604038047616 + 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 charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index 0a1007e19e..f303fd01fb 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.203957622449893 + 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 charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index e8dd1497fb..c81ad7a26e 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.6632657797135244 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 72160d9b2a..08e4c6b786 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.599467179554107 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index c9155c61b1..dd42642051 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -39,6 +39,40 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -71.43190132186237 + 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 charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index c74a90847c..03665c9a9f 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.75713275744168 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index 0741b970d3..3516c9f0d3 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.030591157291767 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index e400ec679b..706cb583b2 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - C - N + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 114.81871618180273 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index 49d9f3a254..dbd4def773 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -33,6 +33,35 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.207346722725994 + 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 charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index 1689c16301..021b52745b 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.15977842686712 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index d94c887081..bc252d7ac7 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.162246058387353 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index 582b184c7c..5393d48a13 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.878643694650656 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index da26c94f4c..dac01c221b 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -33,6 +33,35 @@ calculated_data: - O - N - O + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 228.73737466697932 + 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 charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index aafa0e976c..7043010208 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -40,6 +40,40 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.551251866186146 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index 714ace6087..f9c4d1d01f 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -33,6 +33,35 @@ calculated_data: - Cl - N - O + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.544733080642436 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index b337bdd5b6..a8575251c1 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.5022953887461 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index 0611a6fa1f..5bed964363 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.14922417004087 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index 3c40ba59b9..f46876ba8d 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.330894464962466 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index ff8cf2a05c..2c17782b7c 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -40,6 +40,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.822152839730903 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index 211e6bf0e8..4f2865e832 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.805960792420858 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index edfe5d0b33..deea3a0cb7 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -63,6 +63,60 @@ calculated_data: - S - S - S + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.0142916194669 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 827ce6d2de..b76cddf63f 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.079919468338325 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index 80722e5c67..5bc62fa21d 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.542418272195425 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index f5c5659d6f..c7282e66a8 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.885233149728275 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index a92b0cf72f..189a218021 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -40,6 +40,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.38719640075404 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index cac0159d9a..8ff3f0a52e 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -33,6 +33,35 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 204.31208895594204 + 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 charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index e111ecaaba..5500c60b81 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -39,6 +39,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 144.12094591953579 + 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 charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index 42fe2a7532..caf7677651 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.199897440144373 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index d4f622fc5d..aee80f6cb4 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -33,6 +33,35 @@ calculated_data: - O - O - O + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.9834333933206 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index d665a544b3..251c803231 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.887120222671465 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index 72119f24dd..adcf8c2092 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.27447284446746634 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index 6d7d02e088..0835fdafee 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.1172524310671 + 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 charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 1aec1284a3..83f7c64abc 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.238834341042362 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index ef2f5c706b..764cf8f479 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.79242707035846 + 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 charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 9fe4ac1ac5..f9c3561716 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -88,6 +88,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.753196569054662 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 6cb60c5fba..7adc0b4fd3 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -82,6 +82,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 94.5541226568387 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 4db7d5c216..b5a2acd3e1 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.35258295022913 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index b67d75c018..8af25b325c 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 283.99323959367206 + 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 charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index bf8636afd8..2501c85436 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -39,6 +39,40 @@ calculated_data: - O - Cl - Cl + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.31590876843219 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 5db838872c..a3a5959290 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.003130421122117 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index 6cb300224d..82b91b8653 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -46,6 +46,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.4655780413383 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index f7de625d2a..9945e82bbd 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.29700995912313 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index 5cca5e68f4..5b4c293da5 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.183698671413808 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index 9a5d4cb040..1ab9e740d0 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.090552222923929 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index 4e7986323a..1785b1ecff 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.62011762439328 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index 63c270f2ff..9e04ede48f 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -76,6 +76,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.006562945607307 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index fc1d928812..5dd06b1fe2 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.986640386458852 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index e018d2b7cf..22d5eb69b1 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.478511295249675 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index 5c622a110b..2e10b2a843 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -46,6 +46,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 136.00357823623563 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index c2791c8995..ddd96611ac 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.18686970220382 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 3b8e91b769..046a01ba4b 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.627477672758339 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index a1ab3d3dc3..572b9c0b01 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.71967834945694 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index b510b4821e..9154ed7aae 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -183.94182337083782 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index 3db1bfbbd8..a04509c593 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.46463329694471 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index 7813b75761..224846f353 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - S - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.52207238284618 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index 339768415f..1dfbbed764 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -293.60154677354416 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index ba4bc48351..df22140c54 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.2729471847662 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index f781e6c1e1..a4a56d84fc 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.9065132486467617 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index abbda4559b..298af2acbc 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.63299701701762 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index 9d3fd7ca95..b483c5d44e 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -161.8263178197837 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index 4fdd7b4d9e..018d28c1a4 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.17851344316294 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index 08ff002b8f..8eefe48614 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -45,6 +45,45 @@ calculated_data: - Cl - Cl - Cl + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.330676224591997 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index a4a80e1c2b..1b8c5da639 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -51,6 +51,50 @@ calculated_data: - F - F - F + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -163.53461071515278 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index 2aec5712db..8d92f11431 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -45,6 +45,45 @@ calculated_data: - F - F - F + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -226.86509106760192 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index e65b495993..82c40b9a4f 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.143003266179988 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index dd95c3b9fb..0b3ceeaff2 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.707433919964515 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index 340de08659..c6d7a378a3 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.614373066278462 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index ee31014d59..a64f010628 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.960707282045247 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index 1d21c4d83a..4edbd23651 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.37623303021601 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index 62038ce1cc..0e072e562e 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.2257413396251495 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index ceeb5be311..1803d43d4a 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -135,6 +135,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.692195368815387 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index bdec73d885..d4d09907a5 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.68912034499667 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index e1bae51f82..c3b038a276 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.9290994356405866 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index fd2670588d..73fdc44b92 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.28570846629996 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index 908448d37c..85eeb3c5ab 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.0491906410116847 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index a9419601bb..f4c7e26f0e 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.99972407141293 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index afe9ab430f..80629b1d9e 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -40,6 +40,40 @@ calculated_data: - Cl - Cl - Cl + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.297779578807592 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index c4da725475..24c5c89900 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -40,6 +40,40 @@ calculated_data: - F - F - F + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -116.23313342659968 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index d88a6f2c1e..a4a6ec32de 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.260014566066082 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index cb52315f90..aa8454ddcd 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.36647917532163904 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index 0e45a5ab2b..3b2e4ed726 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -45,6 +45,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.185024546326687 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index f2dfe3d9b5..851849e119 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -40,6 +40,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.346594777743519 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index ebb1193fd3..14955f3453 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.974198914017233 + 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 charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index b8e97ea9dc..e093c87e8b 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.903146585532102 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index bcbb2f3cdd..d2c1eda279 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.97745014016179 + 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 charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinyl bromide.yml b/input/reference_sets/main/Vinyl bromide.yml index 446258d5e6..1f0dbd5d93 100644 --- a/input/reference_sets/main/Vinyl bromide.yml +++ b/input/reference_sets/main/Vinyl bromide.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.171190413721572 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0951730252 + - -0.3101356358 + - -0.0 + - - 1.0732404689 + - 0.5212950798 + - 0.0 + - - -0.7216347089 + - -0.044703218 + - -0.0 + - - 1.9684873508 + - -1.3848230597 + - -0.0 + - - 3.1040306894 + - 0.0845736463 + - 0.0 + - - 1.1742158081 + - 1.59790538 + - 0.0 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index ac0bdbb865..363b258f03 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.515157114067111 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index 5064bab617..9776baee87 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.748031577989128 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index 18b56e75e1..ca706b64f4 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -46,6 +46,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.84817296546322 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 200c5e83e9..39a5fadf7b 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -40,6 +40,40 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 104.318635331118 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index 7645f25693..2b81b68cee 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -33,6 +33,35 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.3710085315841 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 @@ -68,7 +97,7 @@ reference_data: uncertainty: 0.1 uncertainty_type: +|- units: kJ/mol - value: 917.8 + value: 917.8000000000001 class: ReferenceDataEntry xyz_dict: coords: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index 2b04d0003a..86de3cbb30 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.260966204395207 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index a7a37b30f2..a7baf4b59b 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.677771239803122 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/gammaButyrolactone.yml b/input/reference_sets/main/gammaButyrolactone.yml index 751cd4b2a2..357290036a 100644 --- a/input/reference_sets/main/gammaButyrolactone.yml +++ b/input/reference_sets/main/gammaButyrolactone.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -80.68637157217529 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 2168b4765b..8c7def8ecb 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.819558106040834 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index a4b3495925..160ad43634 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.03421817346546 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index 0cc618201c..d9a03efa71 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.279056539622836 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index 487bba22e6..c1f2d07876 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.109789708731732 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index b189b63682..a4e8714614 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.587423850391886 + 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 + - - 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LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.774549844367048 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index 0c544ac568..769f626d1d 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.64633078634942 + 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 + - 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+ - 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index a9ba774387..62458d457f 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.67832183580756 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.200155494 + - -0.2081912188 + - -0.0001001017 + - - 1.8787355898 + - 0.5490732295 + - 2.40086e-05 + - - 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- 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index 90c55dd210..61f932060c 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -171,6 +171,150 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.83499206663605 + 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 + - - 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class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.41716177168661 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index 715ad275d7..d420e6b07f 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.58500275049919 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.7142048849 + - 0.0009710843 + - 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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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index 3ef158fde1..cad6c951c3 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.92927433436486 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index 4995bc4b9f..2668fb3b95 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 132.84905553729254 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index d5cce09826..b0343bac28 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -94,6 +94,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.403535457934574 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index 3fbd5802fc..f81be1cb0b 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -94,6 +94,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.293778343554193 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index c28b358160..2a4be7034d 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 + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.2054826527338145 + 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 charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 From 58950b9c5c33f7af9e44b855f5a30db329235511 Mon Sep 17 00:00:00 2001 From: Kevin Spiekermann Date: Wed, 24 Feb 2021 23:04:37 -0500 Subject: [PATCH 5/8] Add freq scaling factor for b97-d3/def2-msvp in qchem --- input/quantum_corrections/data.py | 1 + 1 file changed, 1 insertion(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 0778c750e0..1bf67a6a25 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -545,6 +545,7 @@ "LevelOfTheory(method='m062x',basis='def2qzvp')": 0.983, # [3] "LevelOfTheory(method='m062x',basis='def2tzvpp')": 0.983, # [1] Table 3, [3] "LevelOfTheory(method='m08so',basis='mg3s*')": 0.995, # [1] Table 3, taken as 'M08-SO/MG3S' + "LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem')": 1.014, # [4] "LevelOfTheory(method='wb97xd',basis='augccpvtz',software='gaussian')": 0.988, # [3], taken as 'ωB97X-D/maug-cc-pVTZ' "LevelOfTheory(method='wb97xd',basis='6311++g(d,p)',software='gaussian')": 0.988, # [4] "LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian')": 0.988, # [4] From 5ffc69407360d8c273666fa69a73be91f6c54f43 Mon Sep 17 00:00:00 2001 From: Kevin Spiekermann Date: Thu, 25 Feb 2021 07:58:47 -0500 Subject: [PATCH 6/8] Add AEC for b97-d3/def2-msvp --- input/quantum_corrections/data.py | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 1bf67a6a25..e5ff8c21c3 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -97,6 +97,17 @@ 'Br': -2574.175384284091 }, + "LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem')": { + 'H': -0.49516021903680546, + 'C': -37.833878658169624, + 'N': -54.541699219144505, + 'O': -75.01524900146931, + 'F': -99.65948092488345, + 'S': -397.97912317555034, + 'Cl': -459.9963616463421, + 'Br': -2575.1192984500663 + }, + # cbs-qb3 and cbs-qb3-paraskevas have the same corrections "LevelOfTheory(method='cbsqb3',software='gaussian')": { 'H': -0.499818 + SOC['H'], 'N': -54.520543 + SOC['N'], 'O': -74.987624 + SOC['O'], From 772cb4e7048bee2841bd4fe1eb75910a30503144 Mon Sep 17 00:00:00 2001 From: Kevin Spiekermann Date: Sun, 14 Mar 2021 12:21:32 -0400 Subject: [PATCH 7/8] Add BAC for b97-d3/def2-msvp Note that 17 species failed during QM due to the frequency being negative or optimization failing to converge: spcs68, spcs117, spcs126, spcs140, spcs177, spcs229, spcs223, spcs286, spcs339, spcs351, spcs149, spcs161, spcs170, spcs397, spcs195, spcs267, and spcs320 The remaining 404 species were used for fitting BACs. --- input/quantum_corrections/data.py | 82 +++++++++++++++++++++++++++++++ 1 file changed, 82 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index e5ff8c21c3..a8b00ab216 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -362,6 +362,54 @@ # Petersson-type bond additivity correction parameters pbac = { + "LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem')": { + 'Br-Br': 3.315234689218899, + 'Br-C': -0.6501770243317702, + 'Br-Cl': 2.542499978206828, + 'Br-F': 3.929497918011963, + 'Br-H': 3.145068228328528, + 'Br-O': -7.331233264225279, + 'C#C': -19.76271436906988, + 'C#N': -7.50261484079471, + 'C#O': -18.475251655615217, + 'C-C': -6.502474008499422, + 'C-Cl': -1.9295797932548284, + 'C-F': -1.978943824748321, + 'C-H': 0.015272985560806323, + 'C-N': -1.7481717039390876, + 'C-O': -3.8557672175914632, + 'C-S': -5.424907646919267, + 'C=C': -13.002322011253877, + 'C=N': -5.028376340707719, + 'C=O': -6.804268898503189, + 'C=S': -5.660476558309709, + 'Cl-Cl': 1.3419636114215037, + 'Cl-F': 3.4896063856767956, + 'Cl-H': 0.807529583003987, + 'Cl-N': 11.418842571081852, + 'Cl-O': 5.483828939956695, + 'Cl-S': -3.023832905927554, + 'F-F': 5.001729541970344, + 'F-H': -8.586384879573217, + 'F-O': 4.482471816386985, + 'F-S': -4.166540505128751, + 'H-H': 8.526122581696823, + 'H-N': 1.2150232705221626, + 'H-O': -3.858981461845585, + 'H-S': 1.8188149230085722, + 'N#N': 2.7961003581366506, + 'N-N': 5.167876764940302, + 'N-O': 3.554234305355582, + 'N=N': 8.729813431683823, + 'N=O': 5.08904985799338, + 'O-O': 2.561889268475112, + 'O-S': -8.585430074508146, + 'O=O': 1.3106241431687642, + 'O=S': -14.2338893814112, + 'S-S': -4.2642222733737984, + 'S=S': -3.6335953825844403 + }, + "LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem')": { 'Br-Br': 2.8538858565496312, 'Br-C': 0.7442401000295052, @@ -486,6 +534,40 @@ # Melius-type bond additivity correction parameters mbac = { + "LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem')": { + 'atom_corr': { + 'Br': -4.265361902383324, + 'C': 4.999999999999999, + 'Cl': -4.999999999999999, + 'F': -4.999999999999999, + 'H': -1.0449744344969651, + 'N': -4.999999999999999, + 'O': -4.999999999999999, + 'S': -4.999999999999999 + }, + 'bond_corr_length': { + 'Br': 8700.362592644753, + 'C': 133.44611217916807, + 'Cl': 984.7293895293759, + 'F': 98.47525641696103, + 'H': 0.9625400021075822, + 'N': 2.4696944019833944e-33, + 'O': 356.5621722725557, + 'S': 4254.993653344201 + }, + 'bond_corr_neighbor': { + 'Br': -0.6360197371931731, + 'C': 0.07518742826453469, + 'Cl': 0.4135056554242813, + 'F': 0.44852850668999994, + 'H': -0.9999999999999999, + 'N': -0.2670986343093292, + 'O': -0.16328086552496884, + 'S': 0.11533434734503528 + }, + 'mol_corr': -3.097820107831034 + }, + "LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem')": { 'atom_corr': { 'Br': -4.238722748476754, From 1df7994b0fc325f95e309a82aa5541ffb5ec4ceb Mon Sep 17 00:00:00 2001 From: Kevin Spiekermann Date: Sun, 21 Mar 2021 22:26:41 -0400 Subject: [PATCH 8/8] Update reference database with b97d3/def2-msvp --- input/reference_sets/main/(E)-Diazene.yml | 34 ++++ .../main/(Methylamino)methyl.yml | 59 +++++++ .../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 | 54 +++++++ input/reference_sets/main/1-Pentanethiol.yml | 104 +++++++++++++ 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 ++++++ input/reference_sets/main/1-Propynyl.yml | 46 +++++- .../reference_sets/main/11-Dichloroethane.yml | 56 ++++++- .../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 | 89 +++++++++++ .../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 | 64 ++++++++ .../main/12-Propadienyl anion.yml | 44 ++++++ .../main/13-Benzodithiole-2-thione.yml | 84 ++++++++++ input/reference_sets/main/13-Butadiene.yml | 64 ++++++++ input/reference_sets/main/13-Butadiyne.yml | 44 ++++++ .../main/13-Dithiane-2-thione.yml | 64 ++++++++ .../reference_sets/main/13-Propanedithiol.yml | 79 ++++++++++ input/reference_sets/main/135-Triazine.yml | 61 +++++++- input/reference_sets/main/135-Trioxane.yml | 76 ++++++++- .../reference_sets/main/14-Butanedithiol.yml | 96 +++++++++++- .../main/14-Difluorobenzene.yml | 74 +++++++++ input/reference_sets/main/14-Dioxane.yml | 84 ++++++++++ input/reference_sets/main/15-Hexadiene.yml | 94 +++++++++++ input/reference_sets/main/1H-124-Triazole.yml | 54 +++++++ input/reference_sets/main/1H-Imidazole.yml | 59 +++++++ input/reference_sets/main/1H-Pyrazole.yml | 59 +++++++ .../main/2-(Methylthio)propane.yml | 89 +++++++++++ input/reference_sets/main/2-Bromoethanol.yml | 59 +++++++ 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 | 56 ++++++- .../reference_sets/main/2-Methoxypropane.yml | 89 +++++++++++ .../main/2-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-1-propanamine.yml | 94 +++++++++++ .../main/2-Methyl-1-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-1-propanol.yml | 89 +++++++++++ .../main/2-Methyl-12-propanediamine.yml | 104 +++++++++++++ .../main/2-Methyl-2-(methylthio)propane.yml | 104 +++++++++++++ .../main/2-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-2-propanamine.yml | 96 +++++++++++- .../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 | 74 +++++++++ .../main/22-Dimethyl-1-propanethiol.yml | 104 +++++++++++++ .../main/23-Dihydrothiophene.yml | 69 +++++++++ .../reference_sets/main/23-Dimethylbutane.yml | 114 ++++++++++++++ .../main/25-Dihydrothiophene.yml | 69 +++++++++ .../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 | 94 +++++++++++ .../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 | 66 +++++++- .../reference_sets/main/4-Methylthiazole.yml | 69 +++++++++ .../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 | 61 +++++++- input/reference_sets/main/Acetone.yml | 64 ++++++++ input/reference_sets/main/Acetyl chloride.yml | 49 ++++++ input/reference_sets/main/Acetyl.yml | 44 ++++++ input/reference_sets/main/Acetylene.yml | 34 ++++ input/reference_sets/main/Adamantane.yml | 146 +++++++++++++++++- input/reference_sets/main/Allene.yml | 51 +++++- input/reference_sets/main/Allyl.yml | 54 +++++++ input/reference_sets/main/Amidogen.yml | 29 ++++ input/reference_sets/main/Aminomethyl.yml | 44 ++++++ input/reference_sets/main/Aminomethylium.yml | 44 ++++++ 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 | 94 +++++++++++ input/reference_sets/main/Azanide.yml | 29 ++++ input/reference_sets/main/Benzaldehyde.yml | 86 ++++++++++- 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 | 24 +++ .../main/Bromine monofluoride.yml | 24 +++ .../reference_sets/main/Bromine monoxide.yml | 24 +++ .../main/Bromodifluoromethane.yml | 39 +++++ .../main/Bromotrichloromethane.yml | 39 +++++ .../main/Bromotrifluoromethane.yml | 41 ++++- input/reference_sets/main/Butanamide.yml | 89 +++++++++++ input/reference_sets/main/Carbon dioxide.yml | 29 ++++ .../reference_sets/main/Carbon disulfide.yml | 29 ++++ input/reference_sets/main/Carbon monoxide.yml | 24 +++ 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 ++++ .../reference_sets/main/Chlorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Chloroethane.yml | 54 +++++++ 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 | 2 +- input/reference_sets/main/Chloromethylene.yml | 29 ++++ .../main/Chlorooxy hypochlorite.yml | 34 ++++ .../main/Chlorotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Cyanato.yml | 29 ++++ input/reference_sets/main/Cyanic acid.yml | 34 ++++ input/reference_sets/main/Cyanic fluoride.yml | 29 ++++ 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 | 86 ++++++++++- input/reference_sets/main/Cyclohexane.yml | 104 +++++++++++++ input/reference_sets/main/Cyclohexanone.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentadiene.yml | 71 ++++++++- .../reference_sets/main/Cyclopentanamine.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentane.yml | 89 +++++++++++ .../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 | 31 +++- input/reference_sets/main/Dibromine.yml | 26 +++- input/reference_sets/main/Dibromophosgene.yml | 34 ++++ input/reference_sets/main/Dichlorine.yml | 24 +++ .../reference_sets/main/Dichloroacetylene.yml | 34 ++++ input/reference_sets/main/Dichloromethane.yml | 39 +++++ input/reference_sets/main/Dichloromethyl.yml | 34 ++++ .../reference_sets/main/Dichloromethylene.yml | 29 ++++ .../reference_sets/main/Diethyl sulfoxide.yml | 96 +++++++++++- .../main/Diethylhydroxylamine.yml | 101 +++++++++++- input/reference_sets/main/Difluorine.yml | 24 +++ .../main/Difluorodichloromethane.yml | 39 +++++ .../reference_sets/main/Difluorodioxidane.yml | 34 ++++ .../reference_sets/main/Difluoromethylene.yml | 29 ++++ .../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 | 64 ++++++++ input/reference_sets/main/Dimethylamine.yml | 64 ++++++++ .../main/Dinitrogen pentoxide.yml | 49 ++++++ input/reference_sets/main/Dinitrogen.yml | 24 +++ input/reference_sets/main/Dioxidanide.yml | 29 ++++ input/reference_sets/main/Dioxidanyl.yml | 29 ++++ input/reference_sets/main/Dioxirane.yml | 39 +++++ input/reference_sets/main/Dioxygen.yml | 26 +++- input/reference_sets/main/Dioxymethyl.yml | 39 +++++ .../reference_sets/main/Disulfur monoxide.yml | 29 ++++ input/reference_sets/main/Disulfur.yml | 26 +++- input/reference_sets/main/Ethane.yml | 56 ++++++- .../reference_sets/main/Ethanedithioamide.yml | 66 +++++++- 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 +++++++ .../main/Ethoxyacetonitrile.yml | 79 ++++++++++ input/reference_sets/main/Ethoxyethene.yml | 79 ++++++++++ input/reference_sets/main/Ethyl bromide.yml | 54 +++++++ .../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 | 46 +++++- input/reference_sets/main/Ethylenediamine.yml | 74 +++++++++ input/reference_sets/main/Ethylidene.yml | 46 +++++- 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 | 74 +++++++++ .../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 | 36 ++++- input/reference_sets/main/Formaldehyde.yml | 36 ++++- 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 | 31 +++- 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 | 59 +++++++ input/reference_sets/main/Glyoxal.yml | 44 ++++++ input/reference_sets/main/Hydrazine.yml | 44 ++++++ .../main/Hydrazinecarbothioamide.yml | 2 +- input/reference_sets/main/Hydrazino.yml | 39 +++++ input/reference_sets/main/Hydrazoic acid.yml | 34 ++++ .../reference_sets/main/Hydrogen bromide.yml | 26 +++- .../reference_sets/main/Hydrogen chloride.yml | 26 +++- .../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 | 29 ++++ input/reference_sets/main/Hydroxide.yml | 26 +++- input/reference_sets/main/Hydroxyformyl.yml | 34 ++++ input/reference_sets/main/Hydroxyl.yml | 24 +++ input/reference_sets/main/Hydroxylamine.yml | 39 +++++ input/reference_sets/main/Hydroxymethyl.yml | 39 +++++ .../reference_sets/main/Hydroxymethylene.yml | 36 ++++- .../reference_sets/main/Hydroxymethylium.yml | 41 ++++- .../main/Hydroxyoxomethylium.yml | 34 ++++ input/reference_sets/main/Hypobromite.yml | 24 +++ .../reference_sets/main/Hypobromous acid.yml | 29 ++++ .../reference_sets/main/Hypochlorous acid.yml | 29 ++++ .../reference_sets/main/Hypoflorous acid.yml | 29 ++++ input/reference_sets/main/Hypofluorite.yml | 26 +++- input/reference_sets/main/Imidogen.yml | 24 +++ input/reference_sets/main/Iminomethyl.yml | 34 ++++ input/reference_sets/main/Isobutene.yml | 74 +++++++++ input/reference_sets/main/Isocyanic acid.yml | 34 ++++ input/reference_sets/main/Isoprene.yml | 79 ++++++++++ input/reference_sets/main/Ketene.yml | 39 +++++ input/reference_sets/main/Malononitrile.yml | 51 +++++- .../main/Metadifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Methane.yml | 39 +++++ input/reference_sets/main/Methanethiol.yml | 44 ++++++ input/reference_sets/main/Methanide.yml | 34 ++++ input/reference_sets/main/Methanimine.yml | 39 +++++ input/reference_sets/main/Methanol.yml | 44 ++++++ input/reference_sets/main/Methoxide.yml | 39 +++++ input/reference_sets/main/Methoxy.yml | 41 ++++- .../main/Methoxyacetonitrile.yml | 64 ++++++++ input/reference_sets/main/Methyl bromide.yml | 41 ++++- input/reference_sets/main/Methyl fluoride.yml | 39 +++++ input/reference_sets/main/Methyl formate.yml | 56 ++++++- .../main/Methyl hydroperoxide.yml | 51 +++++- 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 | 36 ++++- .../main/Methylamidogen anion.yml | 44 ++++++ 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 | 46 +++++- 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 | 41 ++++- input/reference_sets/main/Nitric oxide.yml | 24 +++ input/reference_sets/main/Nitrilomethyl.yml | 24 +++ input/reference_sets/main/Nitrite.yml | 29 ++++ 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 | 29 ++++ .../reference_sets/main/Nitrosyl hydride.yml | 31 +++- input/reference_sets/main/Nitrous acid.yml | 36 ++++- 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 | 66 +++++++- input/reference_sets/main/Oxirane.yml | 49 ++++++ input/reference_sets/main/Oxoethenyl.yml | 34 ++++ input/reference_sets/main/Oxomethylium.yml | 29 ++++ input/reference_sets/main/Oxonium.yml | 36 ++++- .../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 | 74 +++++++++ input/reference_sets/main/Phenoxy.yml | 76 ++++++++- input/reference_sets/main/Phenyl.yml | 71 ++++++++- input/reference_sets/main/Phenylethene.yml | 96 +++++++++++- input/reference_sets/main/Phenylium.yml | 71 ++++++++- 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 | 59 +++++++ input/reference_sets/main/Propionaldehyde.yml | 66 +++++++- input/reference_sets/main/Propyl.yml | 66 +++++++- input/reference_sets/main/Propylene oxide.yml | 64 ++++++++ input/reference_sets/main/Propyne.yml | 49 ++++++ input/reference_sets/main/Pyridine.yml | 71 ++++++++- input/reference_sets/main/Pyrrolidine.yml | 84 ++++++++++ .../main/S-Ethyl thioacetate.yml | 84 ++++++++++ .../main/S-Isopropyl thioacetate.yml | 99 ++++++++++++ input/reference_sets/main/Succinic acid.yml | 84 ++++++++++ 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 | 39 +++++ .../main/Tetrahydro-2-methylthiophene.yml | 94 +++++++++++ .../main/Tetrahydro-2H-pyran.yml | 96 +++++++++++- .../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 | 34 ++++ input/reference_sets/main/Trifluoromethyl.yml | 36 ++++- 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 | 46 +++++- input/reference_sets/main/Vinyl anion.yml | 39 +++++ input/reference_sets/main/Vinyl bromide.yml | 44 ++++++ input/reference_sets/main/Vinyl ether.yml | 69 +++++++++ input/reference_sets/main/Vinyl fluoride.yml | 44 ++++++ input/reference_sets/main/Vinyl.yml | 39 +++++ input/reference_sets/main/Vinylidene.yml | 34 ++++ input/reference_sets/main/Water.yml | 33 +++- .../main/cis-12-Dichloroethene.yml | 44 ++++++ input/reference_sets/main/cyclohexene.yml | 94 +++++++++++ .../main/gammaButyrolactone.yml | 74 +++++++++ input/reference_sets/main/iso-Butane.yml | 84 ++++++++++ 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/meta-Xylene.yml | 104 +++++++++++++ input/reference_sets/main/n-Butane.yml | 84 ++++++++++ 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 | 146 +++++++++++++++++- input/reference_sets/main/n-Pentane.yml | 99 ++++++++++++ .../reference_sets/main/n-Propyl benzene.yml | 121 ++++++++++++++- 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 | 79 ++++++++++ input/reference_sets/main/trans-2-Butene.yml | 74 +++++++++ 406 files changed, 23210 insertions(+), 89 deletions(-) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 2d28961b35..ad8168079a 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.07021459240232 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1754789274 + - -0.6817704706 + - -0.0 + - - 0.5961771486 + - 0.1920346814 + - 0.0 + - - -0.5961771486 + - -0.1920346814 + - -0.0 + - - -1.1754789274 + - 0.6817704706 + - 0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 9043a2462a..34372eefab 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.424236441653534 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1931730476 + - -0.1887151191 + - -0.033893086 + - - -0.0932392512 + - 0.47788459 + - 0.1445561732 + - - -1.2598030641 + - -0.2557839539 + - -0.101848278 + - - 1.3853955197 + - -0.5070579004 + - -1.0767067338 + - - 1.2179795602 + - -1.0852992192 + - 0.6035216895 + - - 2.0022189554 + - 0.4818544306 + - 0.2886122029 + - - -0.1089922847 + - 1.4149252993 + - -0.2554076295 + - - -2.1944025466 + - 0.301422009 + - -0.0223679274 + - - -1.2497443464 + - -1.2840423108 + - 0.2649033697 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index a3bea963b3..509dcd7291 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.678697947471527 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.6424877891 + - -0.4721519633 + - -0.0325249149 + - - 1.2613094406 + - 0.6199356737 + - 0.4681014593 + - - 0.0047737779 + - 0.1169072873 + - -0.7994619543 + - - -1.2176875026 + - 1.0552858801 + - -0.6972294348 + - - -2.0297926462 + - 0.5114339774 + - 0.5092352931 + - - -1.6425863832 + - -0.9997082989 + - 0.6305331275 + - - -0.6195796958 + - -1.2638054901 + - -0.5071686387 + - - 2.9170667895 + - -0.2956783049 + - -1.0829948785 + - - 2.3951931199 + - -1.5339130791 + - 0.1061994264 + - - 3.5000288754 + - -0.222444122 + - 0.6066096004 + - - 0.493990391 + - 0.1660597485 + - -1.7840201284 + - - -1.7992414535 + - 0.9466719521 + - -1.6269720678 + - - -0.9412690048 + - 2.1141730273 + - -0.5991266671 + - - -3.1094186069 + - 0.6556220315 + - 0.3631285586 + - - -1.7505636439 + - 1.0511108307 + - 1.4248029028 + - - -2.5155429429 + - -1.661914065 + - 0.5453529373 + - - -1.1784350444 + - -1.1925610323 + - 1.6065336514 + - - -1.1402264766 + - -1.6015045792 + - -1.4198520912 + - - 0.1217749123 + - -2.0323615426 + - -0.2495854599 + 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='wb97mv',basis='def2tzvpd',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 d7023566a9..068bf652ab 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.03876908767403879 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8330276821 + - -0.5567792714 + - 0.2697570677 + - - 0.955682581 + - 0.4355449295 + - -0.5042239051 + - - -0.7190571104 + - 0.6921908119 + - 0.2210566233 + - - -1.4592439454 + - -0.9450078396 + - -0.1381399633 + - - 1.9757440721 + - -0.2207796531 + - 1.3057964312 + - - 2.8207233937 + - -0.6492039091 + - -0.2097344858 + - - 1.3745497829 + - -1.55528866 + - 0.2938248853 + - - 0.8339219607 + - 0.1219619945 + - -1.5532413249 + - - 1.4157256789 + - 1.4348706284 + - -0.5123741201 + - - -1.3835001992 + - -1.1770153926 + - -1.2107132383 + - - -0.9885130586 + - -1.7460233916 + - 0.4481653074 + - - -2.52053577 + - -0.8861215173 + - 0.1370113767 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -93,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.157136501031381 + value: -13.157136501031378 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 72470bc3af..62ed7c4895 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.84215125983354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7994095781 + - 0.6776274498 + - 0.0028953839 + - - -0.4793340716 + - -0.0333779505 + - -0.3295177989 + - - -0.4608108754 + - -1.3654236052 + - 0.2118672784 + - - 0.7339049143 + - 0.6945308318 + - 0.2633909253 + - - 2.0693568805 + - 0.0314052919 + - -0.1089207111 + - - -1.9353549825 + - 0.7228055733 + - 1.0933076954 + - - -2.6564970307 + - 0.1367985933 + - -0.4304599022 + - - -1.8103552962 + - 1.702411436 + - -0.3981995004 + - - -0.3593048748 + - -0.0667898413 + - -1.4327910556 + - - -1.2389788553 + - -1.8313044939 + - -0.1462746261 + - - 0.6134267132 + - 0.7154648656 + - 1.3588016047 + - - 0.7140148546 + - 1.7391849133 + - -0.0865021688 + - - 2.2142558642 + - 0.0327724148 + - -1.2007583935 + - - 2.9173959154 + - 0.5624820907 + - 0.3479079984 + - - 2.0807758245 + - -1.0115504479 + - 0.2329433256 + 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -111,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.07647602432246 + value: -65.07647602432245 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 b94d1ed4c7..1cfbc823db 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.45689699521034 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0661978385 + - -0.6868875969 + - 0.071116392 + - - 1.3075915482 + - 0.6140122347 + - 0.1597431732 + - - 0.00941502 + - 0.8346650242 + - -0.1256840409 + - - -1.0251126312 + - -0.1614413527 + - -0.5913234384 + - - -2.1814623595 + - -0.3086210927 + - 0.4232557142 + - - 2.5338108392 + - -0.9295344874 + - 1.0400304212 + - - 1.4301267644 + - -1.5339930182 + - -0.2174837306 + - - 2.8854858733 + - -0.6132631388 + - -0.6638323039 + - - 1.9023186234 + - 1.4690683421 + - 0.4990520343 + - - -0.3736614973 + - 1.8525285416 + - 0.0111559083 + - - -1.4440715955 + - 0.1797126389 + - -1.5546429523 + - - -0.5742803503 + - -1.1463134459 + - -0.7809652246 + - - -2.6609164116 + - 0.664021953 + - 0.6129573844 + - - -2.9508302401 + - -1.0000713086 + - 0.0475093637 + - - -1.8077585012 + - -0.6925193753 + - 1.3835722998 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index a1a7357140..a5f721e906 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.304713435671284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.0404481905 + - -0.6211079828 + - 0.1486898328 + - - 1.7394681799 + - 0.1322788108 + - 0.4693597289 + - - 0.864526385 + - 0.340642986 + - -0.7766091558 + - - -0.4512393763 + - 1.0911917885 + - -0.5050200154 + - - -1.6228110246 + - 0.2442124048 + - 0.6390774937 + - - -2.1060427908 + - -1.1742169136 + - -0.4135852661 + - - 3.6544298353 + - -0.7621849513 + - 1.0505821544 + - - 3.6440135768 + - -0.0716570985 + - -0.5907707158 + - - 2.822725204 + - -1.6156530046 + - -0.2714846593 + - - 1.9753167196 + - 1.1157552842 + - 0.9107087182 + - - 1.1587399491 + - -0.4180885434 + - 1.2255204277 + - - 1.4315568723 + - 0.9167197136 + - -1.5296689539 + - - 0.6448606975 + - -0.6350315649 + - -1.2407234238 + - - -0.2431113456 + - 2.0603645056 + - -0.0256778768 + - - -0.9830003099 + - 1.2959989609 + - -1.4477820336 + - - -2.527499546 + - -0.8276469629 + - -1.3685884237 + - - -1.2592350363 + - -1.8464786118 + - -0.6089532397 + - - -2.8767837524 + - -1.7322283376 + - 0.1345873808 + 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='wb97mv',basis='def2tzvpd',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 12c1de99b1..38ae7adaaa 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.0779145552093061 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3735654749 + - -0.2049287707 + - 0.0802722601 + - - 0.7525290174 + - 0.6725964364 + - -0.0579952531 + - - -0.4657844243 + - -0.2568050168 + - 0.0224513646 + - - -1.7965844607 + - 0.517286535 + - -0.0303104407 + - - -3.0163074307 + - -0.417442661 + - 0.0303756926 + - - 2.183510609 + - -1.0056014829 + - -0.995741572 + - - 0.7356734897 + - 1.2614391615 + - -0.9873242091 + - - 0.7479360966 + - 1.3845846989 + - 0.7810136383 + - - -0.429118906 + - -0.9768214157 + - -0.8126995826 + - - -0.4117990428 + - -0.8470313176 + - 0.95078223 + - - -1.8342406693 + - 1.1181301653 + - -0.9547083323 + - - -1.8335358949 + - 1.2319205791 + - 0.8090751747 + - - -3.009199068 + - -1.0089551946 + - 0.9587915774 + - - -3.0109728853 + - -1.1219852671 + - -0.815633238 + - - -3.9584175376 + - 0.1493686433 + - -0.0050400286 + 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='wb97mv',basis='def2tzvpd',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 aa66fa6ffb..46c73ae6c4 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.805738631354473 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4531365774 + - -0.5819029399 + - 0.0001342717 + - - 0.6482007499 + - 0.7255623486 + - -0.0001606132 + - - -0.8550352375 + - 0.5667585295 + - 0.0001386539 + - - -1.5388553051 + - -0.5891252423 + - -6.34268e-05 + - - 1.2215156712 + - -1.1867388155 + - -0.8890504183 + - - 2.5324443904 + - -0.3727371388 + - -0.0007343772 + - - 1.2226104027 + - -1.1857053235 + - 0.8903151999 + - - 0.9333717949 + - 1.3353823147 + - -0.8768717714 + - - 0.933754049 + - 1.3359935302 + - 0.8759810828 + - - -1.4170369016 + - 1.5075032481 + - 0.0004321026 + - - -2.6302768077 + - -0.600962628 + - 0.0002211782 + - - -1.0410633062 + - -1.5604913626 + - -0.0005863105 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index 4600c88059..35221ea869 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 73.23924872183545 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5887493664 + - -0.4932800407 + - 7.2715e-06 + - - 0.5507388449 + - 0.6547098341 + - 3.3026e-06 + - - -0.8326381799 + - 0.1666374109 + - 4.51631e-05 + - - -1.9709361336 + - -0.2659462786 + - -1.60755e-05 + - - 1.4655702391 + - -1.1246685469 + - 0.8904305705 + - - 1.464901986 + - -1.1251925021 + - -0.8899507476 + - - 2.6082901364 + - -0.0812130225 + - -0.0005376254 + - - 0.7111142053 + - 1.2968487321 + - 0.8825841579 + - - 0.7110048099 + - 1.2966750791 + - -0.8827395917 + - - -2.9763647636 + - -0.6351752936 + - -2.47335e-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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -81,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.89983092225369 + value: 48.89983092225368 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index fc434fe160..3f43d5ba00 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.03791092689771976 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2318893107 + - -0.1661889904 + - -0.0108421637 + - - -0.0916409571 + - 0.5128129163 + - 0.1050358311 + - - -1.1739021979 + - -0.344209186 + - -0.0256727435 + - - 1.4342282517 + - -0.5441082199 + - -1.0343107947 + - - 1.2844334475 + - -1.0328104919 + - 0.6677032151 + - - 2.039889348 + - 0.5317514249 + - 0.2525156184 + - - -0.2173634994 + - 1.5351669432 + - -0.2715586519 + - - -1.9914600857 + - 0.183930276 + - 0.0258705568 + 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/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index 945bbaa96d..74b0cb54f6 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.917179740129406 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0806827843 + - 0.0008629824 + - 0.03562821 + - - -0.6279151941 + - 0.0069737954 + - -0.0538398306 + - - 0.1672498071 + - -1.1209459006 + - -0.0208306746 + - - 1.4943022855 + - -0.7199727781 + - 0.0211648169 + - - 1.5027046146 + - 0.708071164 + - 0.0214162152 + - - 0.179966932 + - 1.1286262742 + - -0.0198427063 + - - -2.4197951241 + - -0.0024147248 + - 1.083325493 + - - -2.4850560653 + - 0.887301775 + - -0.4693874115 + - - -2.4722800614 + - -0.8948131902 + - -0.4653328689 + - - -0.2818637481 + - -2.1094542144 + - -0.0316314207 + - - 2.354486532 + - -1.3833478311 + - 0.0328879988 + - - 2.3761711666 + - 1.3527142077 + - 0.0327553881 + - - -0.2575014705 + - 2.1213469589 + - -0.030953531 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 e701f0c868..045b05c1c2 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.35093356207973 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2614025666 + - 0.0330337402 + - 0.0403304349 + - - 0.7606565273 + - 0.0774488455 + - 0.0053104894 + - - -0.0323248348 + - 1.1665357104 + - 0.0277192395 + - - -1.5027595725 + - 0.816342238 + - -0.0935221303 + - - -1.5159089745 + - -0.7193588283 + - 0.1685600592 + - - -0.0664869222 + - -1.1920806692 + - -0.1337219616 + - - 2.6606076735 + - -0.4449350544 + - -0.8708901519 + - - 2.697166217 + - 1.0390845145 + - 0.1203186663 + - - 2.6189758941 + - -0.5697442858 + - 0.8924474928 + - - 0.3306030495 + - 2.1952140359 + - 0.0746217177 + - - -1.8763878472 + - 1.0566004375 + - -1.1059835246 + - - -2.1423977559 + - 1.3669717599 + - 0.6149882717 + - - -2.2724930845 + - -1.248560455 + - -0.4274472565 + - - -1.7413861056 + - -0.9018199848 + - 1.2297589878 + - - 0.0286396106 + - -1.5907134166 + - -1.1609086529 + - - 0.2691996089 + - -1.9936237708 + - 0.5450376637 + 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='wb97mv',basis='def2tzvpd',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 d7d18607c3..fee91c8623 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 78.38355018363771 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2771622073 + - -0.0776985114 + - 1.19439e-05 + - - -0.1234527818 + - 0.3878617945 + - -2.94644e-05 + - - -1.3517520764 + - -0.0996705406 + - 1.10221e-05 + - - 1.8211172558 + - 0.2829264808 + - 0.8884128894 + - - 1.3279358221 + - -1.1849889408 + - -0.0001919852 + - - 1.8212391223 + - 0.2832028428 + - -0.8881990924 + - - -1.5428982745 + - -1.1854202445 + - -1.67394e-05 + - - -2.2391380204 + - 0.5413234069 + - 3.39179e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index caddc3243c..84d1bd357f 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.535212056312761 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.7370213834 + - -0.1487074011 + - -0.0028002609 + - - 2.3805049571 + - 0.5739001145 + - 0.035337145 + - - 1.189190262 + - -0.3981345341 + - -0.025568352 + - - -0.1718131829 + - 0.3205791227 + - 0.0214222911 + - - -1.348773383 + - -0.6607556205 + - -0.0577191301 + - - -3.0077935068 + - 0.1426779897 + - 0.0800517634 + - - 4.5736039172 + - 0.5644323977 + - 0.0417599266 + - - 3.8353342345 + - -0.8412304205 + - 0.8475989851 + - - 3.8413950107 + - -0.7374264163 + - -0.9274715853 + - - 2.311921324 + - 1.2815178262 + - -0.8081546174 + - - 2.3061091311 + - 1.1780234964 + - 0.9551698388 + - - 1.2558681778 + - -1.1096808565 + - 0.8158516203 + - - 1.2574887203 + - -1.0005408047 + - -0.9482904736 + - - -0.2378475858 + - 1.0354379289 + - -0.8161709547 + - - -0.2541684862 + - 0.9105032302 + - 0.9476454154 + - - -1.3126713664 + - -1.371024084 + - 0.7820127374 + - - -1.3068688677 + - -1.2495716957 + - -0.9862117179 + - - -2.8622483202 + - 0.935421474 + - -1.0085975473 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index afadcf78a8..da15380592 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.287220138156464 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9516628157 + - -0.5098161424 + - -0.1118549812 + - - 1.7907770406 + - 0.4184969892 + - 0.2815763469 + - - 0.4323176409 + - -0.0792900536 + - -0.2393162236 + - - -0.7338193261 + - 0.8453502916 + - 0.1475861693 + - - -2.0940259001 + - 0.3330585 + - -0.3277058605 + - - -2.3450864085 + - -0.9158712054 + - 0.327195126 + - - 3.9139371578 + - -0.139302943 + - 0.2724835645 + - - 3.0324104784 + - -0.592276518 + - -1.2069840868 + - - 2.7929387254 + - -1.5233809759 + - 0.2878796775 + - - 1.7446130423 + - 0.5086641933 + - 1.3802025968 + - - 1.9799824587 + - 1.43439419 + - -0.1060018535 + - - 0.4739652796 + - -0.1687936348 + - -1.3395730891 + - - 0.2299076401 + - -1.0887799709 + - 0.1496815985 + - - -0.5729742997 + - 1.8503732686 + - -0.2774304957 + - - -0.7692802538 + - 0.9602114731 + - 1.2431878425 + - - -2.0754336654 + - 0.2163045808 + - -1.4305493156 + - - -2.8767290018 + - 1.0793861282 + - -0.0846164541 + - - -3.1941199198 + - -1.2566276575 + - -0.0075536987 + 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='wb97mv',basis='def2tzvpd',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 52620efb99..ce3b2eccbe 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.42262322105174216 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4297110542 + - -0.0721878142 + - -0.0088913138 + - - 1.0085326251 + - 0.5136994657 + - 0.0716003081 + - - -0.0615488291 + - -0.5765077489 + - -0.0782909726 + - - -1.7956447613 + - 0.0451188774 + - 0.0728605567 + - - 3.1886610495 + - 0.7177308178 + - 0.0899250711 + - - 2.597505763 + - -0.8068049762 + - 0.7936869408 + - - 2.5927098633 + - -0.5817486856 + - -0.9711635119 + - - 0.869390971 + - 1.2667418751 + - -0.7212772517 + - - 0.8595675012 + - 1.0317883477 + - 1.0307070391 + - - 0.0379171827 + - -1.3231952315 + - 0.7238470052 + - - 0.0509895118 + - -1.1077233103 + - -1.0352609646 + - - -1.7265947629 + - 0.8912857099 + - -0.9827413654 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index 15b4a4fac7..61b5cf7057 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.189328922974866 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5377202964 + - -0.5218979311 + - -0.1307999998 + - - 0.6373532241 + - 0.65033905 + - 0.2918252165 + - - -0.773358201 + - 0.5499233724 + - -0.2923737988 + - - -1.3757974165 + - -0.644180903 + - 0.219690295 + - - 1.6581293475 + - -0.5448486938 + - -1.2255128865 + - - 2.5374268275 + - -0.4403690095 + - 0.3205941033 + - - 1.088777418 + - -1.4742062077 + - 0.1804479192 + - - 1.0758819964 + - 1.6080445873 + - -0.0328199505 + - - 0.5549402525 + - 0.6866179174 + - 1.3895838305 + - - -0.7082696959 + - 0.5288154619 + - -1.3995306005 + - - -1.3567197752 + - 1.449097381 + - -0.009536935 + - - -2.2540789561 + - -0.7298911596 + - -0.1926563479 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index 1f2505187d..9abd7b4483 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 83.19585526168238 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1993746615 + - -0.1558221189 + - 2.9761e-06 + - - -0.2128864779 + - 0.3946920428 + - -1.5673e-06 + - - -1.3227869527 + - -0.3221769618 + - -5.2154e-06 + - - 1.7510412078 + - 0.1950728915 + - 0.8873380868 + - - 1.7514105236 + - 0.1961230685 + - -0.8866749053 + - - 1.1991537595 + - -1.2537632197 + - -0.0006651025 + - - -0.2897984337 + - 1.4962643989 + - -1.98498e-05 + - - -2.3940144421 + - -0.1338549112 + - 4.46109e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index 12031437df..faa0e1ec50 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 103.37615615108767 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.139441866 + - -3.52852e-05 + - 7.99095e-05 + - - -0.3351277965 + - 0.000495637 + - -0.0004430411 + - - -1.5957171413 + - -0.0002761033 + - 0.0002149369 + - - 1.5822472811 + - -0.4715402751 + - 0.9072252114 + - - 1.5831179383 + - -0.5504715259 + - -0.8610781384 + - - 1.5830532113 + - 1.0209063095 + - -0.0452579047 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index 55d5f0e088..3ff2f15f53 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 150.3514493010057 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1263516783 + - -0.033719015 + - -2.14127e-05 + - - -0.3219813547 + - 0.1665690535 + - 2.87326e-05 + - - -1.5608421746 + - -0.0826126722 + - -1.85675e-05 + - - 1.5894199791 + - 0.4057389981 + - 0.8977214727 + - - 1.3600325511 + - -1.1121095221 + - 0.0005149303 + - - 1.5893785755 + - 0.4049463263 + - -0.898168917 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -58,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 134.4998728120056 + value: 134.49987281200555 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index 090f08f9bf..d94bd01e29 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.004478967408595 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.05507e-05 + - 1.739199891 + - -0.1465200277 + - - 3.15541e-05 + - 0.3378632657 + - 0.4386254704 + - - 1.4950894191 + - -0.5597191841 + - -0.0713608425 + - - -1.4951102343 + - -0.5596947418 + - -0.0713562769 + - - -0.8968723023 + - 2.2762530239 + - 0.1915681397 + - - 0.8969585948 + - 2.276277158 + - 0.1914417541 + - - -0.0001054194 + - 1.6863157457 + - -1.2416397417 + - - 3.569e-07 + - 0.3288118716 + - 1.5321882225 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -69,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.572526137099675 + value: -30.57252613709967 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index 6b6e48c3ee..3905312771 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.94255115201551 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0002815191 + - -1.7613178214 + - 0.0 + - - -0.000132575 + - -0.4214562133 + - 0.0 + - - 1.4695727245 + - 0.5210062431 + - -0.0 + - - -1.4694224629 + - 0.5212249749 + - 0.0 + - - -0.9394288559 + - -2.3109952268 + - 0.0 + - - 0.9393589738 + - -2.3102912727 + - -0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index bc0237a1e4..ea8eee4016 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -109.14907431006236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3783098534 + - 1.17855e-05 + - 0.0903421565 + - - 0.0655909766 + - -5.1636e-06 + - -0.3613515701 + - - 0.715136558 + - -1.1196755288 + - 0.1371955077 + - - 0.7151398269 + - 1.1196839555 + - 0.1371849728 + - - -1.4147763304 + - -0.0009768253 + - 1.1873731984 + - - -1.8895047649 + - -0.8945003708 + - -0.2891817658 + - - -1.888989786 + - 0.8954591371 + - -0.2876479009 + - - 0.1970966775 + - -9.75121e-05 + - -1.4539113748 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index 5ee1c54d26..27fd00ad02 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -68.8459685770634 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.3964304744 + - - 0.0 + - 0.0 + - 0.0654165644 + - - 1.09793107 + - 0.0 + - -0.7024744256 + - - -1.09793107 + - 0.0 + - -0.7024744256 + - - 0.94164408 + - 0.0 + - 1.9367287144 + - - -0.94164408 + - 0.0 + - 1.9367287144 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index 93cb4471a8..c2595dfd86 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -70.701141692297 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5398867918 + - 1.8092169599 + - 0.0055992131 + - - 0.000648846 + - 0.4020675645 + - 0.2494542911 + - - -1.3332978263 + - 0.3870964899 + - -0.1752623417 + - - -2.0040329253 + - -0.8466068126 + - 0.0928438402 + - - 0.7301769975 + - -0.5736492623 + - -0.5063451035 + - - 1.9045545268 + - -1.0425809692 + - 0.1383697336 + - - -0.0305407935 + - 2.5448227514 + - 0.5884416599 + - - 0.4473745438 + - 2.044482337 + - -1.0625192083 + - - 1.597667798 + - 1.8686121876 + - 0.2951430123 + - - 0.0679610961 + - 0.131218367 + - 1.3295072057 + - - -3.0439958279 + - -0.7114917859 + - -0.2305265712 + - - -1.9895637652 + - -1.08419125 + - 1.1739891111 + - - -1.5469602103 + - -1.6812836224 + - -0.4595323772 + - - 2.3191400224 + - -1.837126779 + - -0.4962281308 + - - 2.6697839411 + - -0.2523424477 + - 0.2566401073 + - - 1.6877563892 + - -1.4628580353 + - 1.1403422838 + 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='wb97mv',basis='def2tzvpd',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 1f73953400..65ff96924a 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.109123151437597 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0017971777 + - -0.0037649809 + - -1.7693541467 + - - -0.0001050865 + - -0.0021890323 + - -0.2464980657 + - - -1.5896427657 + - -0.6273834499 + - 0.362203396 + - - 1.3395394851 + - -1.0585570048 + - 0.3642302307 + - - 0.249118806 + - 1.688676923 + - 0.3605197699 + - - -0.8137210844 + - 0.6355178505 + - -2.1269765833 + - - -0.1429741427 + - -1.030009114 + - -2.1288283188 + - - 0.9632787479 + - 0.3836953821 + - -2.1272895654 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index 799b42f17b..ec87dd9ce1 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 67.3927406026448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9533447345 + - -0.2150553638 + - 3.50785e-05 + - - 0.6971264114 + - 0.1783762943 + - -5.85864e-05 + - - -0.5621951955 + - 0.5638164729 + - -7.79098e-05 + - - -1.7566164942 + - -0.3702601334 + - 4.34592e-05 + - - 2.5010839143 + - -0.3851848429 + - -0.9317673121 + - - 2.5012340785 + - -0.384257169 + - 0.9319118602 + - - -0.7791975192 + - 1.6385054767 + - -0.0001638433 + - - -1.4401617608 + - -1.4216199423 + - -0.0014872048 + - - -2.3855091322 + - -0.1953826595 + - 0.8881983678 + - - -2.3874063182 + - -0.1933244835 + - -0.8863441163 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index 1d0848d128..686c1289e1 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.2656860442121627 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5529821616 + - 0.0702340939 + - -0.240244807 + - - 1.2454309162 + - 0.7157582331 + - 0.245956251 + - - -0.0266699488 + - -0.0251458258 + - -0.2269882758 + - - -0.1161959738 + - -1.4392645556 + - 0.194083718 + - - -1.3083608397 + - 0.6972217771 + - 0.2568374187 + - - -2.576183342 + - 0.117844382 + - -0.2024772004 + - - 2.6662712187 + - -0.950196398 + - 0.1569199728 + - - 3.4297835967 + - 0.6497597583 + - 0.0835494509 + - - 2.5736377291 + - 0.008834327 + - -1.3397965157 + - - 1.2003239555 + - 1.761277146 + - -0.1041173677 + - - 1.2382156807 + - 0.7560441514 + - 1.3499210202 + - - -0.0373227884 + - -0.0273892672 + - -1.3323309361 + - - 0.0406531268 + - -1.4822143127 + - 1.2072812714 + - - 0.6471578211 + - -1.9741583133 + - -0.2272955845 + - - -1.2667333757 + - 1.7544733556 + - -0.0494423865 + - - -1.307634405 + - 0.6899100202 + - 1.3619343738 + - - -2.5047530947 + - -0.8926438176 + - -0.0378126498 + - - -2.61323799 + - 0.2078348952 + - -1.2234197942 + 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='wb97mv',basis='def2tzvpd',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 96ef026fc5..71115eab9b 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.6043655212394825 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7718311834 + - -0.7157282944 + - -0.0007054003 + - - -0.4754354227 + - 0.0398301829 + - -0.3239149644 + - - -0.5344718694 + - 1.392002182 + - 0.250762668 + - - 0.7453945271 + - -0.681217185 + - 0.2725593768 + - - 1.9834259672 + - 0.0282238869 + - -0.1054408957 + - - -1.9049421603 + - -0.7813080246 + - 1.0890348497 + - - -1.7526050621 + - -1.732609181 + - -0.4219800225 + - - -2.6436579951 + - -0.189848636 + - -0.419137485 + - - -0.3437163869 + - 0.0362333025 + - -1.4316396654 + - - -1.1942639147 + - 1.9609693578 + - -0.2857413982 + - - 0.3920569913 + - 1.8132207364 + - 0.1314095019 + - - 0.6540532498 + - -0.6453647567 + - 1.3691063551 + - - 0.717358827 + - -1.7470504531 + - -0.034166769 + - - 2.1663642185 + - -0.1387961516 + - -1.0992002007 + - - 2.7779060217 + - -0.374336897 + - 0.3974283552 + 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index c56da253b3..201f739ebb 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.629430457852866 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4866664088 + - -0.5848044814 + - 8.46796e-05 + - - -2.1852416616 + - 0.0695886088 + - -4.31904e-05 + - - 0.4866664088 + - 0.5848044814 + - 8.46796e-05 + - - 2.1852416616 + - -0.0695886088 + - -4.31904e-05 + - - -0.3650268416 + - -1.2020772407 + - 0.8963525296 + - - -0.3649604146 + - -1.2021471508 + - -0.8961263704 + - - 0.3649604146 + - 1.2021471508 + - -0.8961263704 + - - 0.3650268416 + - 1.2020772407 + - 0.8963525296 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index ca53259a73..b7224f9fd8 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.556225365792415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -1.50235e-05 + - 1.903429679 + - - 0.0 + - 7.14173e-05 + - 0.600614699 + - - -0.0 + - -7.14173e-05 + - -0.600614141 + - - 0.0 + - 1.50235e-05 + - -1.903430051 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 5b79346eb1..eb7c85a92c 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -95.11736491259808 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6861817324 + - -0.3195264978 + - 0.5156671824 + - - 1.4530473739 + - 0.1724525052 + - -0.5514296476 + - - -0.6861817324 + - 0.3195264978 + - 0.5156671824 + - - -1.4530473739 + - -0.1724525052 + - -0.5514296476 + - - 0.5977986631 + - -1.4114426938 + - 0.4101244124 + - - 1.2052226143 + - -0.0796175801 + - 1.4587393224 + - - -0.5977986631 + - 1.4114426938 + - 0.4101244124 + - - -1.2052226143 + - 0.0796175801 + - 1.4587393224 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index 1e43fef7b2..94e9930615 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.028280947891226 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9876810965 + - -0.1172573366 + - -5.79976e-05 + - - 1.7239893674 + - 0.5271589193 + - -0.0002146724 + - - 0.6484649246 + - -0.4016892755 + - 6.74093e-05 + - - -0.64866631 + - 0.4035919867 + - 0.0004033291 + - - -1.7230616466 + - -0.5266492482 + - 7.32172e-05 + - - -2.9879136394 + - 0.1153960203 + - -0.0002397571 + - - 3.1266351574 + - -0.7537331843 + - -0.8961278945 + - - 3.1270973243 + - -0.7524361675 + - 0.8968649726 + - - 3.7517013218 + - 0.6717748317 + - -0.0008835366 + - - 0.679129141 + - -1.0551766357 + - 0.8937356224 + - - 0.6785907962 + - -1.0550586563 + - -0.8937240123 + - - -0.6801140489 + - 1.0571730595 + - -0.8931593268 + - - -0.6801835983 + - 1.0565650189 + - 0.8943955747 + - - -3.7504042108 + - -0.6751609748 + - -0.0001159675 + - - -3.1287444194 + - 0.751118068 + - 0.8960708561 + - - -3.12852566 + - 0.7506089028 + - -0.8969625479 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index 516c138f16..a55baead8f 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.374546814875929 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7740290233 + - -0.4553486194 + - 0.1029019943 + - - 0.6855471252 + - 0.9662795543 + - -0.3460844503 + - - -0.6849679813 + - 0.9661842466 + - 0.3463653864 + - - -1.7740934655 + - -0.4549891717 + - -0.1031877258 + - - 1.0659924829 + - -1.3736757309 + - -0.5967016741 + - - 1.2460842491 + - 1.8618656564 + - -0.0364588474 + - - 0.5687953713 + - 0.997372758 + - -1.4374995443 + - - -0.5685551683 + - 0.9970460538 + - 1.4378236998 + - - -1.2455730838 + - 1.861701115 + - 0.0366937731 + - - -1.0691876391 + - -1.3736879991 + - 0.5990286816 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index 8356d71d26..a25c92d970 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 99.65507855038072 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2477079291 + - -0.0135281746 + - 0.0 + - - 0.1145347532 + - -0.0084230508 + - -0.0 + - - 1.3994814179 + - 0.1542379834 + - 0.0 + - - -1.8304712801 + - -0.0317078833 + - 0.93028602 + - - -1.8304712801 + - -0.0317078833 + - -0.93028602 + - - 2.0630931086 + - -0.7303047814 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index 97797c0035..55ee880d14 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 147.9396593675566 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.361374103 + - 0.0003587781 + - 0.0003870191 + - - 1.7195012761 + - 0.0012200503 + - -0.0007946635 + - - 0.7258411529 + - -1.4785775893 + - -0.0001301428 + - - -0.8613557179 + - -0.7103461695 + - -4.63575e-05 + - - -2.0773523827 + - -1.4164225786 + - 6.73636e-05 + - - -3.2832453612 + - -0.7030475625 + - 0.0001539598 + - - -3.283432855 + - 0.7036174767 + - 0.0001540243 + - - -2.0768544424 + - 1.4147060209 + - 6.73433e-05 + - - -0.862307387 + - 0.7063640402 + - -4.63091e-05 + - - 0.722750832 + - 1.4795790144 + - -0.0001299836 + - - -2.078157107 + - -2.5065380383 + - 8.39519e-05 + - - -4.2285663666 + - -1.2464334233 + - 0.0002347273 + - - -4.2275518187 + - 1.2494190843 + - 0.0002350544 + - - -2.0749008932 + - 2.5052414598 + - 8.38185e-05 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index c0e1ce381c..debc93dab3 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.831618431594514 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8582598518 + - -0.1093032916 + - -0.0 + - - 0.6081097017 + - 0.4031238103 + - 0.0 + - - -0.6079028685 + - -0.4027497847 + - -0.0 + - - -1.8583012577 + - 0.1091033646 + - 0.0 + - - 2.7408857003 + - 0.5311044533 + - 0.0 + - - 2.029246412 + - -1.1884872642 + - -0.0 + - - 0.4717290703 + - 1.4898600419 + - 0.0 + - - -0.4718904175 + - -1.4895494434 + - -0.0 + - - -2.7404400738 + - -0.532047385 + - -0.0 + - - -2.0305232556 + - 1.1880750056 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 7f6b6a1807..2ac802446d 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 154.1566626346297 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.9802e-06 + - 1.9085685842 + - - -0.0 + - -2.2788e-06 + - 0.6839176742 + - - -0.0 + - -2.35089e-05 + - -0.6839138158 + - - 0.0 + - 5.0521e-06 + - -1.9085697958 + - - 0.0 + - 1.30994e-05 + - 2.9796569442 + - - 1.0e-10 + - 5.74329e-05 + - -2.9796728258 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index 416ff2c09c..037d6ac197 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.33432076465608 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.3370877966 + - -0.0003536927 + - 0.0003288563 + - - -0.6950811721 + - -0.0004757411 + - -0.0004671325 + - - 0.2865823167 + - 1.4860090918 + - -0.0867584466 + - - 1.9088148518 + - 0.7024716894 + - 0.3083304642 + - - 1.9099334046 + - -0.7008677007 + - -0.307484882 + - - 0.288024415 + - -1.4863443655 + - 0.0861208457 + - - 2.7064621159 + - 1.326643235 + - -0.118400615 + - - 2.0205102166 + - 0.6562199349 + - 1.3998316411 + - - 2.7079981149 + - -1.3239551239 + - 0.1201265526 + - - 2.0227240854 + - -0.6546540695 + - -1.3988883642 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index 28ed43a874..eef218cca3 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.970947439289183 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9553748333 + - -0.6732872007 + - 0.1952837591 + - - -1.0042845889 + - 0.5339786311 + - -0.8354703536 + - - 0.0006806923 + - 1.3905221289 + - -0.050718438 + - - 1.0144719848 + - 0.5967319052 + - 0.7865298831 + - - 2.0360060508 + - -0.5965189975 + - -0.189972438 + - - -2.4817899908 + - 0.2478020323 + - 1.0379982759 + - - -0.4748617382 + - -0.0885625064 + - -1.5705635735 + - - -1.7095003607 + - 1.1724762153 + - -1.3854297692 + - - -0.5490898744 + - 2.0681961802 + - 0.6260070613 + - - 0.5408349412 + - 2.0219299094 + - -0.7748494071 + - - 0.5076947455 + - 0.037077466 + - 1.5830272336 + - - 1.7328172603 + - 1.2819008147 + - 1.2572464384 + - - 1.0785870062 + - -1.5513169299 + - -0.2604639455 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index e8ebac6538..cd9a746582 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.09317357530236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6423168738 + - -1.2282756443 + - 0.0 + - - -1.2988778916 + - -0.054385036 + - -0.0 + - - -0.7427040784 + - 1.1701020742 + - -0.0 + - - 0.602119954 + - 1.151307484 + - -0.0 + - - 1.3851372064 + - 0.0580986625 + - 0.0 + - - 0.6962461839 + - -1.0971043498 + - 0.0 + - - -2.3913597755 + - -0.098594355 + - -0.0 + - - 1.1102386428 + - 2.1201582003 + - -0.0 + - - 1.2833778749 + - -2.0199480813 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -75,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.28245115446881 + value: 55.282451154468795 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index a3fa633bf0..e0f912beae 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -86.70997956586024 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3336427373 + - -0.26822475 + - -0.265614831 + - - 0.8836187216 + - 1.0024951531 + - 0.1814114387 + - - -0.4339617981 + - 1.2877576228 + - -0.2658055612 + - - -1.310608963 + - 0.2639224922 + - 0.181201521 + - - -0.8994179541 + - -1.0198199057 + - -0.2651524069 + - - 0.4267950772 + - -1.2663556921 + - 0.1810990729 + - - 1.5467553856 + - 1.7565182837 + - -0.2552631302 + - - 0.9171604098 + - 1.0407066313 + - 1.2930273123 + - - -1.3608677258 + - 0.2744775855 + - 1.2926591863 + - - -2.2944966738 + - 0.462312584 + - -0.2564251605 + - - 0.443804271 + - -1.3143642352 + - 1.2926494802 + - - 0.7467114378 + - -2.2177263056 + - -0.2563374912 + 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -93,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -103.39455050580746 + value: -103.39455050580743 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index ae0866d77b..98bf9eecc9 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.545361989135314 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4766116783 + - 0.5282326561 + - 0.3071590273 + - - -1.2013486337 + - 0.1538433217 + - -0.9805261127 + - - -0.3501811231 + - -1.0937565272 + - -0.6981375849 + - - 0.3515501296 + - -1.1113238322 + - 0.6720627606 + - - 1.2031782729 + - 0.1284635525 + - 0.9857629223 + - - 2.4753039328 + - 0.5366207223 + - -0.2948488291 + - - -3.1281294536 + - -0.654936924 + - 0.2002920932 + - - -1.6959514182 + - 0.0661961036 + - -1.9580381532 + - - -0.5691864788 + - 1.0520662566 + - -1.0173284626 + - - 0.4076343912 + - -1.1564737803 + - -1.4959308334 + - - -0.9842392819 + - -1.9915037347 + - -0.7821728677 + - - 0.9852146177 + - -2.0111774527 + - 0.7330973461 + - - -0.4064192783 + - -1.1940258895 + - 1.4679011582 + - - 0.5708448381 + - 1.0252506839 + - 1.0468700258 + - - 1.6995544046 + - 0.0153846215 + - 1.959762793 + - - 3.1224097142 + - -0.6517930282 + - -0.2263881839 + 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -117,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.989556203815344 + value: -9.989556203815342 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index 4938fb7442..d6e4452ae9 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.822956295589439 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.7422007692 + - -0.0001485227 + - -0.0 + - - 1.3789024861 + - -0.0001090872 + - -0.0 + - - 0.7016342707 + - 1.2233153373 + - 0.0 + - - -0.7011294806 + - 1.2233749138 + - 0.0 + - - -1.3789024861 + - 0.0001090872 + - 0.0 + - - -2.7422007692 + - 0.0001485227 + - 0.0 + - - -0.7016342707 + - -1.2233153373 + - -0.0 + - - 0.7011294806 + - -1.2233749138 + - -0.0 + - - 1.2678797119 + - 2.15330125 + - 0.0 + - - -1.267291459 + - 2.1534220823 + - 0.0 + - - -1.2678797119 + - -2.15330125 + - -0.0 + - - 1.267291459 + - -2.1534220823 + - -0.0 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 1de44259a6..c1ac10b173 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.8353372879982 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0007584376 + - -1.3934379656 + - -0.2957538636 + - - -1.1736563696 + - -0.7402265962 + - 0.1985115011 + - - -1.1743888684 + - 0.7390991505 + - -0.1984214032 + - - -0.000601386 + - 1.3936189677 + - 0.2956606774 + - - 1.1736940791 + - 0.7401202761 + - -0.1986762659 + - - 1.1744067678 + - -0.7390566492 + - 0.1987626259 + - - -1.2210608645 + - -0.8209251198 + - 1.3024554214 + - - -2.0341215423 + - -1.2681522026 + - -0.237966209 + - - -1.2217833663 + - 0.8192936259 + - -1.3023836554 + - - -2.0355107825 + - 1.2662085525 + - 0.2377139677 + - - 1.2201663895 + - 0.8199200262 + - -1.3026930111 + - - 2.0343224608 + - 1.2683733848 + - 0.2369752953 + - - 1.2209706802 + - -0.8193001191 + - 1.3027306844 + - - 2.0354269591 + - -1.2664832521 + - -0.2371457516 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index d68ac07d02..6137b8e947 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.84713194370357 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8721625385 + - -0.6100378493 + - -0.0098457265 + - - 1.9353084632 + - 0.3438667529 + - 0.1095226667 + - - 0.5702184851 + - 0.3020528624 + - -0.5283048513 + - - -0.5703218705 + - 0.3027471971 + - 0.5287972284 + - - -1.9348767084 + - 0.3435611443 + - -0.1101015251 + - - -2.8721368548 + - -0.6098550207 + - 0.010018316 + - - 2.6993170864 + - -1.5030894723 + - -0.6159321589 + - - 3.8411449169 + - -0.5317939921 + - 0.4867954395 + - - 2.1405718458 + - 1.2227175653 + - 0.7316311 + - - 0.4380074527 + - 1.1833042826 + - -1.1817096805 + - - 0.4718860114 + - -0.5894508307 + - -1.1670998075 + - - -0.4729335098 + - -0.5879515159 + - 1.1687979761 + - - -0.43899534 + - 1.1849549381 + - 1.181019423 + - - -2.1398341974 + - 1.2212237101 + - -0.7340250601 + - - -3.8406097748 + - -0.5318657008 + - -0.4877221157 + - - -2.7006788096 + - -1.502059504 + - 0.617728235 + 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='wb97mv',basis='def2tzvpd',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 f27343abd9..765bf3528f 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.16696321534352 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4352682515 + - -1.1195959811 + - -0.0 + - - -1.119661019 + - 0.0266464813 + - -0.0 + - - -0.3670271038 + - 1.1704247015 + - -0.0 + - - 0.8728014306 + - 0.6952131776 + - 0.0 + - - 0.8436799187 + - -0.666033811 + - 0.0 + - - -2.2062335489 + - 0.0325451672 + - -0.0 + - - 1.7895370206 + - 1.2758983758 + - 0.0 + - - 1.6081621147 + - -1.3331658625 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index aadcced0a6..27a8aef0d5 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.4349296547115 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.9830271355 + - 0.5610294147 + - -0.0 + - - -0.1570359816 + - 1.2322747747 + - 0.0 + - - -1.1432168984 + - 0.2665688144 + - 0.0 + - - -0.5962477527 + - -1.0023029004 + - 0.0 + - - 0.772957781 + - -0.7977441289 + - -0.0 + - - 1.9786351032 + - 0.9934184494 + - -0.0 + - - -2.1973920527 + - 0.5313625567 + - 0.0 + - - -1.0347168733 + - -1.9941275488 + - 0.0 + - - 1.4806463205 + - -1.5241399497 + - -0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 42275e5428..315870f7ae 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.212887290640474 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0183253448 + - 0.3836367242 + - -0.0 + - - -0.0447383313 + - 1.2170105904 + - 0.0 + - - -1.09783716 + - 0.3856160112 + - 0.0 + - - -0.7078365633 + - -0.9779079866 + - -0.0 + - - 0.6814955632 + - -0.9407128177 + - -0.0 + - - 1.9493655682 + - 0.7827221251 + - -0.0 + - - -2.1043567327 + - 0.7955105481 + - 0.0 + - - -1.3435426448 + - -1.857434192 + - -0.0 + - - 1.428493676 + - -1.7273009245 + - -0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index 28d23ed3d2..4676fbe804 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.0034292287481640722 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9555062903 + - -1.5026767313 + - 0.2704344267 + - - -0.7239127153 + - -0.1261060469 + - -0.3703707374 + - - -1.9301477614 + - 0.8029551628 + - -0.1593644522 + - - 0.7710320374 + - 0.7341476833 + - 0.3149898667 + - - 2.0884102664 + - -0.3824173218 + - -0.2939086035 + - - -0.1037900989 + - -2.1779252596 + - 0.1081020203 + - - -1.114453345 + - -1.3979302835 + - 1.3533608317 + - - -1.8485231005 + - -1.9759475752 + - -0.1698469989 + - - -0.5455620764 + - -0.2500938685 + - -1.4512320122 + - - -2.1090017164 + - 0.9659372238 + - 0.9141981208 + - - -1.771949299 + - 1.7790014305 + - -0.6388685733 + - - -2.8324643195 + - 0.3418120201 + - -0.5889538876 + - - 3.0480796149 + - 0.1088464625 + - -0.0860644263 + - - 2.0710269156 + - -1.3543175263 + - 0.2180495602 + - - 1.9970638319 + - -0.5362759322 + - -1.3793263034 + 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Bromoethanol.yml b/input/reference_sets/main/2-Bromoethanol.yml index bbe337f5ad..ca84b60861 100644 --- a/input/reference_sets/main/2-Bromoethanol.yml +++ b/input/reference_sets/main/2-Bromoethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.230171226913896 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0666297665 + - -0.1261695985 + - 0.0288780839 + - - -0.5430410633 + - 1.0175189888 + - -0.2882177211 + - - -1.7721246664 + - 0.3793506023 + - 0.3574046248 + - - -2.1139209175 + - -0.8716349042 + - -0.2119253759 + - - -0.6457612525 + - 1.078597354 + - -1.3768865494 + - - -0.309649379 + - 2.0007157492 + - 0.1373144257 + - - -2.6292712928 + - 1.0466698805 + - 0.1686716111 + - - -1.6198231412 + - 0.3233616176 + - 1.4516442381 + - - -1.3251750447 + - -1.4415469666 + - -0.1111950783 + isotopes: + - 79 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Br + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index db02eb1b1a..ef8463d866 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.1573734338244408 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2390424958 + - 1.562706971 + - 0.0043319891 + - - 0.2406056073 + - 0.4512821328 + - 0.3593448411 + - - 0.966542874 + - -1.2277765031 + - 0.0051232713 + - - -1.1253368882 + - 0.6609198396 + - -0.3265403328 + - - -2.2185655243 + - -0.3220287982 + - 0.1140468889 + - - 2.1982579259 + - 1.4105752845 + - 0.5157524742 + - - 1.4239817522 + - 1.5769238017 + - -1.0807135824 + - - 0.8336854707 + - 2.5461269571 + - 0.2926992593 + - - 0.0901546607 + - 0.4280388881 + - 1.4509339329 + - - 1.0866079574 + - -1.0215968747 + - -1.329093411 + - - -0.9807604645 + - 0.6052257408 + - -1.4188691617 + - - -1.4479668993 + - 1.6939605762 + - -0.1076595825 + - - -2.391068391 + - -0.251128563 + - 1.1991748122 + - - -1.9237425527 + - -1.3550175338 + - -0.1144525825 + - - -3.1683095872 + - -0.1059650994 + - -0.3968448174 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 386e45cfc2..3391d2352b 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 67.12054196456272 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0750720237 + - -0.0006345992 + - -0.0002230635 + - - 0.6095305916 + - 0.0013923842 + - 0.0004372163 + - - -0.6094900585 + - 0.0013846624 + - 0.0004542952 + - - -2.0750732363 + - -0.0006417287 + - -0.0002108583 + - - 2.4765262129 + - 0.0768323831 + - 1.0232348244 + - - 2.4769216631 + - 0.845981659 + - -0.580145335 + - - 2.4732309572 + - -0.9273321037 + - -0.4444244732 + - - -2.4766263556 + - 0.0945650065 + - 1.0217043741 + - - -2.4732903009 + - -0.9348342161 + - -0.4283936277 + - - -2.4769981 + - 0.8357829585 + - -0.5947213013 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index ba7499ca0f..7fe4aefc57 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 168.22213726846135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 7.24145e-05 + - -5.70845e-05 + - 3.1600403211 + - - -3.21645e-05 + - 0.0002519514 + - 1.9801367309 + - - -8.27418e-05 + - 6.73834e-05 + - 0.615175491 + - - -2.81332e-05 + - -0.0003148588 + - -0.6151608187 + - - 1.30119e-05 + - -0.0002773728 + - -1.9801400888 + - - 3.90378e-05 + - 0.0002909961 + - -3.1600500191 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index 3f372dacca..37ce3ca5f6 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.967169915780204 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.346098439 + - 1.4637968419 + - -0.0143414651 + - - 0.2660786094 + - 0.4541597742 + - 0.3699355743 + - - 0.8715666409 + - -1.2372123738 + - -0.0700306524 + - - -1.076860337 + - 0.7153665384 + - -0.3211985367 + - - -2.2064255266 + - -0.227549179 + - 0.1145396616 + - - 1.504279164 + - 1.4511310364 + - -1.1013208255 + - - 2.2979312817 + - 1.2351338329 + - 0.4819012047 + - - 1.0262598837 + - 2.475315398 + - 0.2824083158 + - - 0.1319307613 + - 0.42009225 + - 1.460211709 + - - -0.9247472253 + - 0.6555060572 + - -1.4101572191 + - - -1.3524416548 + - 1.75995962 + - -0.0928498899 + - - -2.3759369026 + - -0.1615501187 + - 1.2002632815 + - - -3.1466138761 + - 0.0292731243 + - -0.3943335394 + - - -1.9506414355 + - -1.2668946991 + - -0.1292133509 + 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='wb97mv',basis='def2tzvpd',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 93909a1295..a0f754d1da 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.400162794041 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4129420438 + - -0.2905396128 + - -0.0658211817 + - - 0.0796400644 + - 0.9187307016 + - 0.2872102302 + - - -1.2305027944 + - 0.4441121413 + - -0.3391746303 + - - -1.682443485 + - -0.7848816049 + - 0.203110032 + - - 0.4066489788 + - 1.8830750012 + - -0.1216860064 + - - -0.0017229257 + - 0.9748824612 + - 1.3787502362 + - - -2.0060964288 + - 1.1911967532 + - -0.1063442239 + - - -1.1123131094 + - 0.4061301419 + - -1.4389621416 + - - -0.9418069989 + - -1.4141151576 + - 0.0941083692 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -75,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -59.71821292948755 + value: -59.71821292948754 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index d0b148bccb..eaae55d656 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.613248215986044 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2389862805 + - -0.2728062918 + - 0.0088671295 + - - -0.009555178 + - 0.5419169269 + - -0.0300867683 + - - -1.2020775416 + - -0.2564353255 + - -0.0401352673 + - - 1.2821321535 + - -1.2048937052 + - -0.5554859586 + - - 2.1546930656 + - 0.1127949536 + - 0.4577625099 + - - -0.0694676232 + - 1.1374471927 + - -0.9619620764 + - - -0.0098929357 + - 1.2742662679 + - 0.8041411047 + - - -1.1174309429 + - -0.882795915 + - 0.7039443917 + 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: @@ -70,7 +124,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.135799002224745 + value: -3.135799002224744 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index 331e37235e..56f57dcea5 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.116400198770016 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6468432591 + - -1.4529573358 + - -0.1038250604 + - - -0.4220463335 + - 0.0066941096 + - 0.3256633478 + - - 0.7003391113 + - 0.60159996 + - -0.3421094465 + - - 1.9629108105 + - 0.1113967367 + - 0.0799703522 + - - -1.6274690352 + - 0.8865738162 + - -0.0156169507 + - - -0.7881767364 + - -1.5004756507 + - -1.1935900439 + - - 0.2052726536 + - -2.0931357448 + - 0.1643922001 + - - -1.5434343558 + - -1.8620722758 + - 0.3851413518 + - - -0.248884855 + - 0.034443391 + - 1.42166329 + - - 2.0874835462 + - 0.1847076751 + - 1.1787573074 + - - 2.7232638342 + - 0.7399582028 + - -0.4040410474 + - - 2.1387607207 + - -0.9395292642 + - -0.2157887416 + - - -2.5319793351 + - 0.5103680754 + - 0.483145686 + - - -1.7963933822 + - 0.8800810478 + - -1.1023094585 + - - -1.4479380764 + - 1.9226109034 + - 0.3023548945 + 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index c40f51e03b..31f77b59b9 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.9453328379714317 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9666491801 + - -1.380307765 + - 0.0831348656 + - - 1.4511455077 + - -0.0704441323 + - -0.5359417483 + - - 0.5770091669 + - 0.7826087887 + - 0.4079521436 + - - 0.1496658256 + - 2.0927867689 + - -0.2756612725 + - - -0.6406531089 + - 0.0144255528 + - 0.9695842257 + - - -1.8264724236 + - -0.641310815 + - -0.2952832826 + - - 1.1448938547 + - -2.0788497328 + - 0.3034631638 + - - 2.5009105435 + - -1.1864357125 + - 1.0264129296 + - - 2.6601472599 + - -1.8922429579 + - -0.6001592195 + - - 0.8729503569 + - -0.2870423101 + - -1.4491535423 + - - 2.3094712269 + - 0.5439912312 + - -0.8530353948 + - - 1.1921061271 + - 1.0359650546 + - 1.2927242815 + - - -0.4085698921 + - 2.7390778767 + - 0.4190996444 + - - -0.4984832165 + - 1.8783732382 + - -1.1379550471 + - - 1.0283394526 + - 2.6504437017 + - -0.6329101242 + - - -1.2496416722 + - 0.6852292638 + - 1.5931871146 + - - -0.3230250956 + - -0.8215007876 + - 1.606704507 + - - -1.0284395959 + - -1.640451104 + - -0.7382550768 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index a83c218236..7a03a78d57 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.3315454991330276 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7438828257 + - -0.7781924535 + - 0.0088088489 + - - -0.4653176194 + - 0.0024472273 + - -0.3467183232 + - - -0.575253366 + - 1.4674898467 + - 0.110072445 + - - 0.7753891903 + - -0.696798501 + - 0.2656625886 + - - 2.0939557977 + - -0.12716105 + - -0.0494711951 + - - -1.6818006679 + - -1.8227385953 + - -0.3336180553 + - - -2.6329420214 + - -0.3199064402 + - -0.4499819286 + - - -1.8957134273 + - -0.7894137417 + - 1.1003230787 + - - -0.3441773896 + - -0.0099363633 + - -1.445998185 + - - -1.4546424062 + - 1.9563469366 + - -0.3350890301 + - - -0.677359445 + - 1.5201582511 + - 1.2065647769 + - - 0.3126010297 + - 2.050247129 + - -0.178978729 + - - 0.7809603441 + - -1.7513268631 + - -0.0571805498 + - - 0.667404248 + - -0.7064429861 + - 1.3639396162 + - - 2.1453000287 + - 0.8273272618 + - 0.3160636363 + - - 2.1770668481 + - -0.0338639556 + - -1.06669962 + 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index 42a3639776..eba5a4b735 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.39309475920138226 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0008619459 + - -1.4692464328 + - -0.096799405 + - - -0.8887037637 + - 0.0002718882 + - 0.3433712306 + - - -2.1869149548 + - 0.7665845428 + - 0.0166872543 + - - 0.3004900707 + - 0.7151337517 + - -0.3283670358 + - - 1.976921161 + - 0.072206888 + - 0.1153474759 + - - -1.881410343 + - -1.9453736991 + - 0.3593236783 + - - -1.1097350811 + - -1.5358648015 + - -1.1919252619 + - - -0.1134804712 + - -2.0461972724 + - 0.2000623544 + - - -0.7242206465 + - 0.0279502053 + - 1.4329290168 + - - -3.0512688179 + - 0.2965094473 + - 0.5090150741 + - - -2.1302259041 + - 1.8138873231 + - 0.3507046303 + - - -2.3750906634 + - 0.7648588191 + - -1.0689945231 + - - 0.325516711 + - 1.771767214 + - -0.0233109333 + - - 0.1893782123 + - 0.6944267285 + - -1.4236526524 + - - 1.89574199 + - -1.0737366729 + - -0.5990632619 + 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='wb97mv',basis='def2tzvpd',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 0dbf1ce966..a64eb64842 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.20589220077661 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7148505027 + - 0.794958246 + - 0.0107759267 + - - -0.4506545361 + - -0.006912361 + - -0.3460878518 + - - -0.558975032 + - -1.4652378827 + - 0.1325178982 + - - 0.7867201842 + - 0.6778267907 + - 0.2472223543 + - - 1.9506550294 + - -0.0375897449 + - -0.1778826388 + - - -1.654221771 + - 1.8315426872 + - -0.3555491603 + - - -2.6084551468 + - 0.329327397 + - -0.4302416693 + - - -1.8580302799 + - 0.8269115981 + - 1.1029976503 + - - -0.3263698146 + - -0.0047232784 + - -1.4421133794 + - - 0.3554483017 + - -2.0209182419 + - -0.1121117751 + - - -0.7003506519 + - -1.4980839997 + - 1.2253996858 + - - -1.4180925051 + - -1.9687685279 + - -0.3359339554 + - - 0.6921213063 + - 0.6838314766 + - 1.3531550205 + - - 0.8165211853 + - 1.7337848638 + - -0.0897415863 + - - 2.72274846 + - 0.3840052266 + - 0.2406303158 + 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='wb97mv',basis='def2tzvpd',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 ca874f9e8b..d8dfdd7b16 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.8295476277929286 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4868129958 + - -1.5167202929 + - -0.2671940015 + - - -0.4323763728 + - -0.0043177167 + - 0.0307456377 + - - -0.4857751492 + - 0.1612782055 + - 1.4990996969 + - - -1.660069851 + - 0.6887952094 + - -0.5850409118 + - - 0.856647055 + - 0.6159928477 + - -0.5838027305 + - - 2.0664117448 + - 0.0404858581 + - 0.0335008799 + - - -1.4260491262 + - -1.9375003303 + - 0.1166006611 + - - 0.3417875721 + - -2.0443016734 + - 0.2290264508 + - - -0.4268442656 + - -1.7069213324 + - -1.3500719247 + - - 0.4352137681 + - -0.1258756061 + - 1.8516957096 + - - -0.5366118381 + - 1.1668011488 + - 1.6996096424 + - - -1.6351925951 + - 1.7736371141 + - -0.3911958846 + - - -2.5811047753 + - 0.2816436826 + - -0.145042724 + - - -1.6911542932 + - 0.5380825237 + - -1.6742493876 + - - 0.8220224471 + - 0.5165855145 + - -1.6895984542 + - - 0.8483837005 + - 1.6949151072 + - -0.3575056111 + - - 2.2421330865 + - -0.8819840581 + - -0.3714261061 + - - 2.8786331382 + - 0.6100691797 + - -0.2142943726 + 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: 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 9830318b5f..27d798ca9c 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.271462647944093 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.792796884 + - 0.962774588 + - 1.2574423707 + - - 0.6789154808 + - 0.082941826 + - -2.75598e-05 + - - -0.9338957387 + - -0.8729388589 + - 0.000437704 + - - -2.1912766794 + - 0.4587351315 + - -0.0001897495 + - - 1.7742360547 + - -1.0033479933 + - 0.0174040126 + - - 0.8056227372 + - 0.9350658136 + - -1.2752394103 + - - 1.7782784258 + - 1.4563867124 + - 1.2756564685 + - - 0.026005463 + - 1.7500463725 + - 1.2678473495 + - - 0.6859704893 + - 0.3572868023 + - 2.1680908358 + - - -3.1681166153 + - -0.0442808157 + - 0.000160237 + - - -2.1230006864 + - 1.0862849049 + - -0.8994341771 + - - -2.1227512209 + - 1.0865343316 + - 0.8987048408 + - - 2.7634655868 + - -0.5197410278 + - 0.0153149636 + - - 1.6981057067 + - -1.6303140626 + - 0.9176924324 + - - 1.7052236346 + - -1.651405426 + - -0.8684554699 + - - 0.034395274 + - 1.717102542 + - -1.3142048758 + - - 1.788506172 + - 1.4338960676 + - -1.2917284223 + - - 0.7144827256 + - 0.3082091447 + - -2.1729854286 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index f857b1623c..4a80f52e72 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.9663521242513207 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1487829751 + - -0.8833450324 + - -1.4576785538 + - - -0.2441086208 + - -0.402919831 + - 0.0032627481 + - - -0.9345369748 + - 1.3427051357 + - -0.0797509967 + - - -1.2260602092 + - -1.2946775802 + - 0.7847669091 + - - 1.1387126393 + - -0.4173603148 + - 0.705577444 + - - 2.2570085886 + - 0.3917044363 + - 0.0325854939 + - - 0.4782311545 + - -0.218072248 + - -2.0657431918 + - - 0.2940747749 + - -1.8910920904 + - -1.4772746484 + - - -1.1465399784 + - -0.933500322 + - -1.9156909037 + - - -1.0091087595 + - 1.5151886995 + - 1.261659554 + - - -0.8644363167 + - -2.3363700523 + - 0.7859020798 + - - -2.2240790965 + - -1.2687027794 + - 0.3280323424 + - - -1.3130280481 + - -0.9639227166 + - 1.8304216112 + - - 1.4474446775 + - -1.4754224387 + - 0.7818151733 + - - 0.9983584583 + - -0.0617076887 + - 1.7398022559 + - - 1.9504784202 + - 1.4384673349 + - -0.0980358159 + - - 2.5129391189 + - -0.0175873735 + - -0.9550531612 + - - 3.1676406556 + - 0.3690294363 + - 0.6490964037 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index abe3e2291a..d3ef04d52d 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.673941775587107 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2517581315 + - -0.8260231417 + - 0.3448787588 + - - 0.0002589593 + - -0.0052528754 + - -0.0190697868 + - - -0.0012006919 + - 0.1782126648 + - -1.4914153477 + - - -0.015826433 + - 1.3403777944 + - 0.7467430144 + - - 1.2701697452 + - -0.7975708361 + - 0.3460475521 + - - -1.2495292167 + - -1.7811044683 + - -0.198555678 + - - -2.1683195396 + - -0.2769327811 + - 0.0750532367 + - - -1.2828489001 + - -1.028400132 + - 1.4253733089 + - - -0.8227736129 + - 0.7385021685 + - -1.7442062464 + - - 0.8065615516 + - 0.7585907368 + - -1.743324693 + - - -0.9148339617 + - 1.9206057712 + - 0.4838513982 + - - 0.8698449753 + - 1.9414720432 + - 0.4856128405 + - - -0.0153339471 + - 1.1905551449 + - 1.8381596347 + - - 1.289538841 + - -1.752656909 + - -0.1970832651 + - - 2.1744719495 + - -0.2283043593 + - 0.0768336415 + - - 1.3045618647 + - -0.9990015155 + - 1.4265960258 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -117,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.235139014137747 + value: -27.23513901413774 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index 1de0e22671..6478ceaf50 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.723847174902735 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8423093491 + - 0.735095277 + - 1.2642224443 + - - 0.356007587 + - 0.0049015678 + - 0.0001555488 + - - -1.5196421688 + - -0.0850847193 + - 0.0006987195 + - - 0.8413157089 + - 0.7288850403 + - -1.2678040579 + - - 0.8418279848 + - -1.4572644959 + - 0.0030442476 + - - 0.4861053351 + - 1.7757812483 + - 1.2791054925 + - - 0.4801409509 + - 0.2305926504 + - 2.1697485824 + - - 1.9446841055 + - 0.7515385142 + - 1.284529884 + - - -1.7135867016 + - 1.25539656 + - -0.0055913856 + - - 0.4786291193 + - 0.2196318442 + - -2.170462296 + - - 0.4848415038 + - 1.7693608792 + - -1.2879868594 + - - 1.9436513643 + - 0.7454311456 + - -1.2891658271 + - - 0.489980162 + - -1.9900388546 + - 0.8981337482 + - - 1.942497699 + - -1.4722990647 + - 0.0021084162 + - - 0.4885673832 + - -1.993743749 + - -0.8893083643 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index 382bc0b82d..92a77228d9 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.64112660093242 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0148279558 + - 0.0305957799 + - 0.000125894 + - - 0.5572085586 + - 0.0164023276 + - -0.0001561759 + - - -0.1807689376 + - 1.1278676845 + - -0.0002889604 + - - -1.4134013514 + - 0.6065587414 + - 0.0003671137 + - - -1.4197667864 + - -0.7534652576 + - -0.0001767734 + - - -0.1558773058 + - -1.122082818 + - 6.61198e-05 + - - 2.3756891649 + - 0.5464724438 + - 0.8979447041 + - - 2.3758774566 + - 0.5492070628 + - -0.8960179891 + - - 2.3472099799 + - -1.0117978006 + - -0.0014072535 + - - -2.312904929 + - 1.2121376104 + - 0.0004130211 + isotopes: + - 12 + - 14 + - 14 + - 12 + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - N + - C + - N + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 3e698366ba..d9048c1b50 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.673104407971394 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.444789822 + - -1.1025681339 + - 0.4731571241 + - - 0.618013947 + - 0.1957921078 + - 0.4410260506 + - - 1.2710175545 + - 1.2443794952 + - -0.4852130204 + - - -0.7912879399 + - -0.1147084117 + - -0.0964514189 + - - -1.8326420313 + - 0.3701958478 + - 0.6567287102 + - - -0.9696323809 + - -0.7389219021 + - -1.1415701015 + - - 1.0087636667 + - -1.8370076169 + - 1.166282095 + - - 1.4582285823 + - -1.5469111456 + - -0.5311248141 + - - 2.4780634755 + - -0.8950280503 + - 0.7877443549 + - - 0.5545589661 + - 0.6118471062 + - 1.4613922265 + - - 0.6989071024 + - 2.1842138263 + - -0.4930059936 + - - 1.3057943092 + - 0.8534629775 + - -1.5117026027 + - - 2.2971193386 + - 1.4633162533 + - -0.1548967065 + - - -1.692112235 + - 0.9127822159 + - 1.5001436737 + - - -2.7789702415 + - 0.2359583716 + - 0.3155151946 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index 0b42450725..2a7e641dc9 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.25714402819693 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2866894355 + - 0.1103671705 + - -0.0002055199 + - - 0.7871524614 + - 0.2281562611 + - -3.61854e-05 + - - -0.2303094425 + - -1.1994435305 + - 0.0002116079 + - - -1.6832783756 + - -0.2431190725 + - -0.0004243714 + - - -1.39735976 + - 1.1038193773 + - 6.42885e-05 + - - 0.0104184706 + - 1.3700743598 + - 0.000219614 + - - 2.7334625445 + - 1.113852944 + - 0.0001240599 + - - 2.6548383418 + - -0.4263514995 + - -0.8886739744 + - - 2.6549608165 + - -0.4270301921 + - 0.8877904742 + - - -2.6543233429 + - -0.7307680139 + - -0.0007495269 + - - -2.1662164463 + - 1.8748039274 + - 0.0001018375 + - - 0.4404957748 + - 2.3708007452 + - 0.0003144482 + 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='wb97mv',basis='def2tzvpd',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 0f90bd81fc..d5dabd254c 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.233576347935802 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0990607213 + - 1.2739421914 + - -0.114570828 + - - 0.4163782403 + - 0.0001205085 + - 0.404295821 + - - 1.0969051216 + - -1.2750432904 + - -0.114024197 + - - -1.4065203659 + - 0.0008605681 + - 0.0168998378 + - - 0.6087370829 + - 2.1742579021 + - 0.2775615329 + - - 1.0567787287 + - 1.3082928772 + - -1.2140472178 + - - 2.159652986 + - 1.2860593957 + - 0.1848012766 + - - 0.4317925934 + - 0.0002492875 + - 1.5056738414 + - - 0.6050149802 + - -2.1742857863 + - 0.2786304756 + - - 1.0543938583 + - -1.3100381075 + - -1.2135060407 + - - 2.1574940586 + - -1.2890925049 + - 0.1851239782 + - - -1.2436029324 + - -0.0033286102 + - -1.3288400272 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index 6c5560cbae..3f087e02e1 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.147780911416675 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2022698253 + - -0.7816482559 + - 0.1046064939 + - - 0.0022509165 + - 0.0442950342 + - -0.3716946257 + - - -0.0385688824 + - 1.3790416989 + - 0.1601745429 + - - 1.3291004597 + - -0.5584677229 + - 0.0924178174 + - - -1.2191277505 + - -0.8156196842 + - 1.2038906785 + - - -2.1481235693 + - -0.3348694888 + - -0.2429823215 + - - -1.1553437436 + - -1.8115129349 + - -0.2804335503 + - - -0.0055845394 + - 0.0734764936 + - -1.4806664305 + - - -0.9117630538 + - 1.7497002413 + - -0.0667223136 + - - 1.4575840415 + - -1.5692438579 + - -0.3204080883 + - - 1.3478793647 + - -0.6185704091 + - 1.1904725999 + - - 2.1685410045 + - 0.0692317162 + - -0.2365250313 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index 9dbc3f4559..95fbb1dc3b 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.8397780074297365 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.800352396 + - -1.531128434 + - 0.2276871439 + - - -0.8050868816 + - -0.0048083932 + - 0.0114477691 + - - -0.8858121108 + - 0.7170485129 + - 1.3714413719 + - - -2.0285066771 + - 0.3843636841 + - -0.8515052742 + - - 0.4579474582 + - 0.4413369178 + - -0.7693748085 + - - 2.0961781454 + - 0.079913988 + - 0.0115319456 + - - -1.7427680763 + - -1.8527002236 + - 0.6958779585 + - - 0.0253378294 + - -1.8314301705 + - 0.8884632709 + - - -0.6965565598 + - -2.0654154089 + - -0.730392987 + - - -0.9306338232 + - 1.8087138418 + - 1.2323637397 + - - -1.7893120854 + - 0.4044537104 + - 1.9168043167 + - - -0.0067543707 + - 0.484503054 + - 1.9887060059 + - - -2.0555745302 + - 1.4702664345 + - -1.0317077881 + - - -2.9614786069 + - 0.1009189811 + - -0.3409945273 + - - -2.0056024234 + - -0.1265711893 + - -1.8268239061 + - - 0.4487347068 + - 1.5349035221 + - -0.890787316 + - - 0.4536600283 + - 0.0011006785 + - -1.7779568107 + - - 2.0929612288 + - -1.2482407634 + - -0.2462402985 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index f0a3cb0473..f26823649b 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.41477111420918 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.088388415 + - -1.2764287877 + - 0.1990068987 + - - -1.4088527507 + - -0.5559471534 + - -0.1687555504 + - - -1.1715543564 + - 0.9246526728 + - 0.0614926735 + - - 0.1265429859 + - 1.2831496323 + - 0.0763660974 + - - 1.2879680527 + - -0.0492515081 + - -0.0839531031 + - - 0.0987889914 + - -2.1718581026 + - -0.4057467603 + - - -0.0736848266 + - -1.5480597788 + - 1.263944093 + - - -2.2412428773 + - -0.9559300523 + - 0.4307010249 + - - -1.6603922801 + - -0.7282316167 + - -1.231208984 + - - -1.9905661035 + - 1.6410298192 + - 0.1216160801 + - - 0.5131234706 + - 2.298515677 + - 0.1552834806 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index 773748c317..5c208988e5 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.265838912973305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9939023687 + - -1.1904586434 + - 0.858242685 + - - -0.7092004086 + - -0.3213874698 + - -0.3830565641 + - - -1.8196409918 + - 0.7343200469 + - -0.5543854238 + - - 0.7099548647 + - 0.3216944314 + - -0.3831342835 + - - 1.819763282 + - -0.734745418 + - -0.553927397 + - - 0.9935721402 + - 1.1909163403 + - 0.8581289383 + - - -1.9627128279 + - -1.7017434378 + - 0.752066947 + - - -0.2233721704 + - -1.9599803073 + - 1.0097548398 + - - -1.0436097871 + - -0.5735257157 + - 1.7681512921 + - - -0.7475570024 + - -0.9828664374 + - -1.2675311545 + - - -1.874719946 + - 1.3997694324 + - 0.3204528939 + - - -2.8023140599 + - 0.2504583512 + - -0.6636031511 + - - -1.6442713363 + - 1.3567114795 + - -1.4454472002 + - - 0.748300819 + - 0.9827705696 + - -1.2679006384 + - - 1.872940133 + - -1.4008759931 + - 0.3205364711 + - - 2.803094924 + - -0.252091451 + - -0.661993864 + - - 1.6442336554 + - -1.3566056531 + - -1.4453876261 + - - 1.0407680916 + - 0.5738115451 + - 1.7680598461 + - - 0.2230153505 + - 1.9607417344 + - 1.0080150404 + - - 1.9629250501 + - 1.7013901593 + - 0.7536185743 + 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index e7f0d013ca..4d6b47e84e 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.27196182958535 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0043128429 + - -1.3585292247 + - 0.0003813855 + - - -1.2655888228 + - 0.0004963692 + - -0.0002636563 + - - 0.0055762455 + - 1.358543792 + - 0.0003806506 + - - 1.3487535682 + - 0.6697410322 + - -0.000178077 + - - 1.348028886 + - -0.6706079841 + - -0.0001735065 + - - -0.1282602649 + - -1.9948097423 + - -0.8901406696 + - - -0.1280331023 + - -1.9939331425 + - 0.8915778704 + - - -0.1262308433 + - 1.9937193418 + - 0.8917293282 + - - -0.1264844136 + - 1.9946229158 + - -0.8902701617 + - - 2.2600446955 + - 1.2711095947 + - -0.0005684159 + - - 2.2583558384 + - -1.2735365662 + - -0.0005721667 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index 3dcd64246f..5e9d18bb70 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {7,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.943976331910218 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.3941682641 + - -1.1872082382 + - 0.2357143522 + - - -1.0315354679 + - -0.9870310976 + - -0.4299802938 + - - -0.6174068197 + - 0.8458225691 + - -0.3826637695 + - - -0.7102714408 + - 1.2655685402 + - 1.0803826598 + - - 1.2516602313 + - 0.6408352854 + - -0.7715860738 + - - 1.9500676428 + - 0.0032160069 + - 0.3805138187 + - - 2.6255326234 + - -1.1573805898 + - 0.3140793154 + - - -2.6267750074 + - -2.2595185985 + - 0.3067196232 + - - -3.1979936343 + - -0.6946842353 + - -0.3313172938 + - - -2.3721380345 + - -0.7630976343 + - 1.2486247139 + - - -1.0209568255 + - -1.2909195848 + - -1.488044821 + - - -0.2321168841 + - -1.510330117 + - 0.1130918914 + - - 1.5806997764 + - 1.6782061286 + - -0.9340403058 + - - 1.3376671215 + - 0.0738948833 + - -1.7103154669 + - - 1.8431709316 + - 0.5270563903 + - 1.3331657772 + - - 2.7340541309 + - -1.7054473074 + - -0.6254062984 + - - 3.1057284745 + - -1.5874575534 + - 1.1946345021 + 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -123,7 +222,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.12856581860874 + value: -12.128565818608736 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 a1c80783b3..ed24a97d27 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.2675132323350506 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3682327737 + - -1.4141134855 + - -0.4088582116 + - - -1.1585765122 + - -0.0578614692 + - 0.2901990641 + - - -2.5142228634 + - 0.6142506603 + - 0.5778503312 + - - -0.2667108669 + - 0.8941279341 + - -0.5336962154 + - - 1.1189465486 + - 0.3501036953 + - -0.9198522042 + - - 2.2083119967 + - -0.0956124738 + - 0.50960422 + - - -2.0517275442 + - -2.0506671718 + - 0.1728962205 + - - -0.4245317463 + - -1.9662501756 + - -0.533528416 + - - -1.8096547437 + - -1.2688582451 + - -1.4082538727 + - - -0.652667082 + - -0.2352699665 + - 1.2542696161 + - - -3.1438573253 + - -0.0231453356 + - 1.2168741227 + - - -3.0607661667 + - 0.7959334703 + - -0.3618454191 + - - -2.3798241823 + - 1.5821419125 + - 1.0842733298 + - - -0.7950296006 + - 1.1490440567 + - -1.4712459398 + - - -0.1348300918 + - 1.8322295027 + - 0.0282381429 + - - 1.0403577661 + - -0.520079167 + - -1.5858202878 + - - 1.6867527635 + - 1.1202423605 + - -1.4612876676 + - - 1.5255648118 + - -1.2045656702 + - 0.8779060659 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index 5d8b62c7d7..9fc3d7c191 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.4762331269786527 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1751412223 + - 1.633216642 + - 0.4102743202 + - - 0.4391689036 + - 0.2970755841 + - 0.5992523912 + - - 1.3464856334 + - -1.0819673291 + - -0.2678879056 + - - -1.0719693996 + - 0.3671998812 + - 0.2502562211 + - - -1.3470848342 + - 0.6204917761 + - -1.2432512721 + - - -1.8239044415 + - -0.8855406802 + - 0.7337623289 + - - 1.2106859577 + - 1.9214612429 + - -0.6499914517 + - - 0.6558372798 + - 2.4333313124 + - 0.9622608896 + - - 2.2076903109 + - 1.5642803786 + - 0.7769647583 + - - 0.522031266 + - 0.0041100248 + - 1.6585647614 + - - 1.4077001042 + - -0.466886106 + - -1.4724042935 + - - -1.4571993406 + - 1.2350852911 + - 0.8174042642 + - - -1.0103983549 + - -0.2366048838 + - -1.8454483211 + - - -2.4263374924 + - 0.7464793022 + - -1.4135788069 + - - -0.8414163758 + - 1.5253165602 + - -1.6107572964 + - - -2.9023613123 + - -0.7899474436 + - 0.5374940338 + - - -1.6843786416 + - -1.0414480525 + - 1.8148079989 + - - -1.4537322397 + - -1.7783595788 + - 0.209126017 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index 7bed60a430..41615dcdd9 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.305327997633693 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9586035597 + - -0.5163969927 + - 0.4668883873 + - - 0.7539801034 + - 0.2603396345 + - -0.0567860811 + - - -0.6241990957 + - -0.2380695029 + - 0.4100522684 + - - -1.0897289971 + - -1.3455742169 + - -0.569938951 + - - -1.6462144374 + - 0.9076855567 + - 0.4677162606 + - - 0.8730498397 + - 1.2096482482 + - -0.8188263505 + - - 2.8687343617 + - -0.2191948681 + - -0.0674464957 + - - 1.8007277214 + - -1.6021502005 + - 0.3756872721 + - - 2.0832540396 + - -0.303470371 + - 1.5416266109 + - - -0.5095541839 + - -0.6947272894 + - 1.4083153233 + - - -0.3733903318 + - -2.1790626284 + - -0.6214829143 + - - -2.0606639532 + - -1.7488530498 + - -0.2471189132 + - - -1.2067792833 + - -0.926135113 + - -1.5798474275 + - - -1.7227105793 + - 1.3875160387 + - -0.5170044343 + - - -1.3425803088 + - 1.6755409031 + - 1.1935669569 + - - -2.6360829978 + - 0.5254437214 + - 0.7567235212 + 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index 927333a819..8e6fa66692 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.04086173114559 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.6013036342 + - -0.0205726962 + - 0.001716583 + - - 1.2723147082 + - 0.7480626753 + - -0.0012989196 + - - 0.0003985386 + - -0.0864253907 + - -0.0007189812 + - - -1.2721172085 + - 0.7475632123 + - -0.0003496878 + - - -2.6015850649 + - -0.0205757605 + - 0.0012660386 + - - 0.0002661882 + - -1.4320683224 + - -0.0010134896 + - - 2.6895789707 + - -0.6630070259 + - -0.8866864566 + - - 3.4489984196 + - 0.6799336098 + - 0.0006964897 + - - 2.6878816065 + - -0.6586660511 + - 0.8934256422 + - - 1.2394565747 + - 1.4232869846 + - 0.8734230353 + - - 1.2410130921 + - 1.4193570579 + - -0.879133384 + - - -1.2413099177 + - 1.4202601567 + - -0.8771214967 + - - -1.2400404511 + - 1.4215748747 + - 0.8753490717 + - - -2.6907039096 + - -0.6617652245 + - -0.8879739089 + - - -2.6896912266 + - -0.6596131648 + - 0.8921590594 + - - -3.4486611189 + - 0.6807350124 + - 0.0008104338 + - - 0.9249619887 + - -2.0093562101 + - -0.0015512628 + - - -0.9249688036 + - -2.0086423259 + - -0.0010064828 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index c3b2e5dc4e..44cbf671c3 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.62344300222199 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1403919652 + - 0.024651921 + - 3.37452e-05 + - - 0.6386477344 + - 0.028027963 + - -3.61455e-05 + - - -0.0244834211 + - -1.1197535272 + - -4.09771e-05 + - - -1.3912428383 + - -0.7687466136 + - 5.8094e-06 + - - -1.4915015113 + - 0.5818655538 + - 5.4248e-05 + - - -0.2498753466 + - 1.1529064462 + - -3.97474e-05 + - - 2.53101655 + - 0.5434679675 + - -0.8879301591 + - - 2.5309406278 + - 0.5402387673 + - 0.8899246767 + - - 2.5138316829 + - -1.0072688657 + - -0.0017927938 + - - -2.5019781194 + - 0.9794315165 + - 0.0001138836 + - - 0.0015388621 + - 2.2076669091 + - -0.000147845 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index 2acdb5b670..66f03b572f 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.42723509424395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4877171794 + - -0.202373336 + - 7.5969e-06 + - - 0.9900353441 + - -0.0229018738 + - 4.40779e-05 + - - 0.0802822069 + - -1.0618556063 + - -2.4498e-06 + - - -1.5666360948 + - -0.5019089308 + - -5.602e-07 + - - -1.0447423044 + - 1.1557293365 + - 3.7762e-06 + - - 0.3290913011 + - 1.2541875067 + - -5.8652e-06 + - - 2.7596972541 + - -1.2671749843 + - -3.45386e-05 + - - 2.9421411477 + - 0.2643409059 + - 0.8878697344 + - - 2.942021241 + - 0.2643300247 + - -0.8879268958 + - - 0.2898072718 + - -2.1285427437 + - -8.887e-05 + - - -1.7806102555 + - 1.9547716957 + - 3.40759e-05 + - - 0.8588184944 + - 2.2061018329 + - -0.0001273591 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index c6be05509a..3b58a027d8 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.001542244901394 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5484457909 + - -1.2226509272 + - 0.2935124775 + - - -0.8425174823 + - -1.0600633515 + - -0.3304416759 + - - -1.4609608884 + - 0.2771109921 + - 0.1311441834 + - - -0.4150786113 + - 1.3682063916 + - 0.0633022564 + - - 0.8952901147 + - 1.0877314991 + - -0.0850394605 + - - 1.4496918176 + - -0.1661386608 + - -0.1077929883 + - - 0.4679679525 + - -1.2114376171 + - 1.394736355 + - - 1.0351894298 + - -2.1550846691 + - -0.0201846261 + - - -0.7371620784 + - -1.0632499341 + - -1.4256702365 + - - -1.4753031094 + - -1.9153484708 + - -0.0491476799 + - - -2.321102226 + - 0.5328393174 + - -0.5095526714 + - - -1.8611078809 + - 0.1757614753 + - 1.1560583748 + - - -0.7231215686 + - 2.4134672558 + - 0.0881754015 + - - 1.6660313989 + - 1.8501543045 + - -0.2069376966 + 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='wb97mv',basis='def2tzvpd',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 1a1ea53fbd..b9e3737600 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {6,S} 10 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.805667837189894 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2463612924 + - -0.1747733133 + - -0.0 + - - 1.0631810284 + - 0.000565672 + - -0.0 + - - 0.0418969015 + - 1.1517035907 + - 0.0 + - - 0.0445353792 + - -0.9825187569 + - -0.0 + - - -0.9572456085 + - 0.0201343127 + - 0.0 + - - -2.2788461047 + - -0.1519441094 + - -0.0 + - - 0.0609369187 + - 1.7824217614 + - -0.89928653 + - - 0.0609369187 + - 1.7824217614 + - 0.89928653 + - - -2.9372697702 + - 0.7156498242 + - 0.0 + - - -2.7256947402 + - -1.1449135816 + - -0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -81,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.9897923834662 + value: -35.989792383466195 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index 0825e0ab1a..395cdb9137 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.93543639758024 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4537104572 + - -0.1829098928 + - 3.04056e-05 + - - 0.9581859099 + - -0.0301879711 + - 0.0001320334 + - - 0.0453865305 + - -1.0660601944 + - -0.0002353168 + - - -1.5794276251 + - -0.4534444514 + - 0.0001346599 + - - -0.9080225903 + - 1.1695643988 + - -0.000297424 + - - 0.3976449606 + - 1.2361080056 + - 0.0001509015 + - - 2.7402365979 + - -1.2429460966 + - 0.0004904902 + - - 2.8892957337 + - 0.3007528575 + - 0.8868398287 + - - 2.8889585418 + - 0.2997851969 + - -0.88749039 + - - 0.2390333061 + - -2.1348675847 + - -0.0004663969 + - - -1.5657587466 + - 2.0371927664 + - -0.0003625892 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index bf2381e015..bd9d46428b 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 115.50489669875253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.259589099 + - -0.1658648715 + - 0.0 + - - 2.0925336799 + - -0.0501832483 + - 0.0 + - - 0.6654182009 + - 0.0538049972 + - -0.0 + - - -0.1815128937 + - -1.0457365254 + - 0.0 + - - -1.8257124884 + - -0.522643819 + - 0.0 + - - -1.2507632637 + - 1.1429781849 + - -0.0 + - - 0.0450319404 + - 1.2924977195 + - -0.0 + - - 0.084785013 + - -2.0980021099 + - 0.0 + - - -1.9597868144 + - 1.9686928267 + - -0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 95c215ac1d..7e997dda26 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.121873392358668 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1647748541 + - 0.0068529104 + - 0.0002635258 + - - 0.6719299055 + - 0.1127583741 + - 0.0004565243 + - - -0.0201797271 + - 1.1907470484 + - 0.0019948525 + - - -1.4349646834 + - 0.7760560764 + - -0.0021270871 + - - -1.404350596 + - -0.7846506119 + - 0.0024657367 + - - 0.0186439611 + - -1.1013263297 + - -0.0025678681 + - - 2.5036947167 + - -0.5373259673 + - -0.8933853053 + - - 2.6043424105 + - 1.0092530909 + - 0.0131711495 + - - 2.502360732 + - -0.5608570986 + - 0.8795201974 + - - -1.9489357551 + - 1.1856476782 + - 0.8816051868 + - - -1.9409864338 + - 1.1802871822 + - -0.8929624297 + - - -1.8603757247 + - -1.2370567515 + - -0.8894738473 + - - -1.8523304259 + - -1.2306673289 + - 0.9017518281 + 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='wb97mv',basis='def2tzvpd',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 a2b5e20dec..85949eab1a 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.635757824316 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1169953377 + - 0.0152554299 + - 4.20647e-05 + - - 0.6273016721 + - 0.1114214667 + - -7.2215e-05 + - - -0.2585300707 + - 1.1606036251 + - -4.28336e-05 + - - -1.5344998231 + - 0.52580807 + - 9.05104e-05 + - - -1.4500201386 + - -0.7936419581 + - -3.41063e-05 + - - -0.0632576065 + - -1.0618072515 + - -1.04952e-05 + - - 2.474037866 + - -0.5302941849 + - -0.8862479617 + - - 2.4744023348 + - -0.5248252302 + - 0.8895571026 + - - 2.5566900144 + - 1.0200837281 + - -0.0031108491 + - - -0.0355698557 + - 2.2214889754 + - -0.0001433369 + - - -2.5209612333 + - 0.9849668794 + - 0.0001625918 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index cc4e882556..9d4ecb413a 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.854662119510856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1767978805 + - -0.1509440809 + - -6.88585e-05 + - - -0.23482434 + - 0.4001337451 + - 0.0003783995 + - - -1.2463947552 + - -0.2764744349 + - -9.67952e-05 + - - 1.7206342684 + - 0.220984282 + - 0.8843634636 + - - 1.7208920944 + - 0.2226552751 + - -0.8836185061 + - - 1.1651842239 + - -1.247543705 + - -0.0010499338 + - - -0.2873937876 + - 1.5205616423 + - -0.0007779086 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index a7256fdbca..30d6a845b9 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.2167279538740186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.847226887 + - -0.0972600113 + - 2.0321e-05 + - - 0.4238501833 + - 0.380438043 + - -3.33772e-05 + - - -0.5369588634 + - -0.4746202852 + - -3.84776e-05 + - - -1.793196009 + - 0.1734717579 + - 2.78656e-05 + - - 2.3847900384 + - 0.276764077 + - 0.8868432482 + - - 2.3852660877 + - 0.2780765221 + - -0.8859433401 + - - 1.8859672917 + - -1.194445466 + - -0.0007812806 + - - 0.2278130762 + - 1.4617325877 + - -4.60725e-05 + - - -2.4060188005 + - -0.5866279772 + - 5.22008e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -75,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.44447540463758 + value: -2.4444754046375796 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index eaa622f7fe..21234039fd 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.317383336063074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2914196761 + - -0.6222505206 + - -0.0019162319 + - - 6.11244e-05 + - 0.1934927584 + - 0.0001241437 + - - 0.0002869636 + - 1.4152118936 + - -3.32367e-05 + - - -1.2916405547 + - -0.6218257526 + - 0.0018646865 + - - 2.1578722099 + - 0.0411386092 + - -0.1068135064 + - - 1.3752531479 + - -1.1878941177 + - 0.9405499503 + - - 1.2829186073 + - -1.3630778808 + - -0.8172295071 + - - -1.3752978818 + - -1.1882329002 + - -0.9401640634 + - - -2.1579597871 + - 0.0419216505 + - 0.105740831 + - - -1.2841234806 + - -1.3620494199 + - 0.817746599 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index f2668fa9a6..b1907b35da 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.82473585320246 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2920352302 + - -1.038367953 + - 3.99502e-05 + - - 0.4964575411 + - 0.2428576263 + - 0.0001367154 + - - 0.8991155689 + - 1.3672472586 + - -3.45668e-05 + - - -1.3141333033 + - -0.1230982203 + - -7.888e-06 + - - 1.0281841903 + - -1.6314041629 + - -0.8865305997 + - - 2.3634944743 + - -0.8065399498 + - 0.002318609 + - - 1.0247063116 + - -1.6343022516 + - 0.883562628 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index 13e7bca4fe..01a63ab0cf 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.021572917886413 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1762202081 + - -0.1004777341 + - 5.4113e-06 + - - -0.2479140274 + - 0.4443050783 + - 5.4477e-06 + - - -1.2708137197 + - -0.1794608068 + - -7.72e-07 + - - 1.7021903095 + - 0.2872272048 + - -0.8849432957 + - - 1.1920913971 + - -1.2021169172 + - 0.000225556 + - - 1.7023909671 + - 0.2876121012 + - 0.8846587615 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index a3aa3320e8..e04de26066 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 77.04193560288631 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 2.3737e-06 + - 0.6072749829 + - - -0.0 + - -2.3737e-06 + - -0.6072745271 + - - -1.0e-10 + - -5.1516e-06 + - 1.6788602929 + - - 1.0e-10 + - 5.1516e-06 + - -1.6788630271 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index 79cfffb84a..10328dac97 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.427169816502726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.4501260195 + - 0.5834752123 + - 0.8652616618 + - - -1.4200759584 + - 0.1240102412 + - -0.6130002385 + - - -0.4314397914 + - 1.0134448872 + - -1.4059130578 + - - 0.9868848907 + - 0.8924479968 + - -0.7964235508 + - - 0.9505916178 + - 1.3500143943 + - 0.682050401 + - - -0.0343853987 + - 0.4606715609 + - 1.4793567629 + - - 0.4316632832 + - -1.0139530222 + - 1.4055920699 + - - 0.4664599314 + - -1.4769239323 + - -0.0713858036 + - - -0.9508352335 + - -1.3498187496 + - -0.6814448635 + - - 1.450675999 + - -0.5831168618 + - -0.8648577924 + - - -2.1620304111 + - -0.0356298053 + - 1.436914168 + - - -1.7977536466 + - 1.6284863148 + - 0.9272945991 + - - -2.4289097303 + - 0.2112849778 + - -1.0485730484 + - - -0.7645034156 + - 2.0645641666 + - -1.3755953254 + - - -0.4123290227 + - 0.7029273512 + - -2.4640992467 + - - 1.6875155356 + - 1.5270643827 + - -1.3633660301 + - - 1.9598553516 + - 1.2804490554 + - 1.1219170505 + - - 0.6362644464 + - 2.4056492888 + - 0.7419218072 + - - -0.0585307229 + - 0.7879077834 + - 2.5317277166 + - - 1.4344469557 + - -1.1132838618 + - 1.854501136 + - - -0.2551900602 + - -1.6544284117 + - 1.9839554656 + - - 0.798086392 + - -2.5269094555 + - -0.1219627644 + - - -1.6551521925 + - -1.9946387631 + - -0.1292624466 + - - -0.9405074883 + - -1.692800367 + - -1.7297182056 + - - 2.4664764598 + - -0.677517843 + - -0.4451336796 + - - 1.4957816261 + - -0.9146351742 + - -1.9159347309 + 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -177,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.694022014068967 + value: -16.69402201406896 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index 32fb621f0e..d00b6c63e7 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 67.72116239904929 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3153694694 + - -1.36803e-05 + - 4.51435e-05 + - - 1.8894e-06 + - 2.3342e-05 + - 3.64824e-05 + - - -1.315361681 + - 2.75516e-05 + - -8.6697e-06 + - - 1.8857808757 + - 0.923581855 + - 0.1313879376 + - - 1.8856328004 + - -0.9236483649 + - -0.1316902614 + - - -1.8856657962 + - 0.1314638488 + - -0.9236608862 + - - -1.8858059469 + - -0.1316206192 + - 0.923525473 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -63,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.68302124081352 + value: 51.68302124081351 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index 4d0d930746..0d87309205 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.075817533709305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.23544114 + - 0.0 + - 0.1976656065 + - - 0.0 + - 0.0 + - -0.4471985835 + - - -1.23544114 + - 0.0 + - 0.1976656065 + - - 1.29899274 + - 0.0 + - 1.2875748765 + - - 2.17120297 + - 0.0 + - -0.3607571335 + - - 0.0 + - 0.0 + - -1.5424312635 + - - -2.17120297 + - 0.0 + - -0.3607571335 + - - -1.29899274 + - 0.0 + - 1.2875748765 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index a8078e37d4..b3bb9447b5 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.890417157667365 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.14604276 + - - -0.8074487 + - -0.0 + - -0.51114966 + - - 0.8074487 + - 0.0 + - -0.51114966 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index d4d45dc449..0d924eb34f 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.64244595797153 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7329668838 + - 0.0962750257 + - -0.0 + - - 0.6607133567 + - -0.1093279303 + - 0.0 + - - -1.2430412358 + - -0.1511292689 + - 0.93221076 + - - -1.2430412358 + - -0.1511292689 + - -0.93221076 + - - 1.1294451389 + - 0.2449519479 + - -0.83333174 + - - 1.1294451389 + - 0.2449519479 + - 0.83333174 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index 322bab6089..a9a92e43f3 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 174.21256326880842 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6811115747 + - - 0.0 + - 0.0 + - -0.6044789153 + - - 0.94933562 + - 0.0 + - 1.2196217747 + - - -0.94933562 + - 0.0 + - 1.2196217747 + - - -0.8720273 + - 0.0 + - -1.1472802953 + - - 0.8720273 + - 0.0 + - -1.1472802953 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index 4655aea7aa..95c3e0aa72 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.661672848486416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.17852e-05 + - 2.57362e-05 + - -0.1214670782 + - - -0.2564968043 + - -0.9045073418 + - 0.2833669572 + - - 0.9116420502 + - 0.2301001772 + - 0.2834588081 + - - -0.655227742 + - 0.674227011 + - 0.2834437821 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index fe84038efe..2b0768f067 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 136.77296436977372 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.91082e-05 + - 1.91447e-05 + - -5.7138e-06 + - - 0.6845038074 + - 0.5269828297 + - -0.5676654726 + - - -0.2250542791 + - -0.8918173072 + - -0.47168447 + - - 0.4029153626 + - -0.195212932 + - 0.9315987813 + - - -0.8622311333 + - 0.5599133968 + - 0.1077911582 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -51,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 146.25144507126555 + value: 146.2514450712655 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index decc9bfc09..e25cc33ab8 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.31928008903195 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.3454695524 + - -2.33449e-05 + - 0.079616531 + - - -0.94648004 + - 0.0008740368 + - 0.0084096538 + - - -0.2230824953 + - -1.214633983 + - 0.0042634286 + - - 1.1767906919 + - -1.2096644319 + - -0.003469805 + - - 1.8915410632 + - -0.0007031955 + - -0.0069564725 + - - 1.1777257034 + - 1.2090266349 + - -0.0034108917 + - - -0.2223863664 + - 1.2160706423 + - 0.004369366 + - - -2.7911217734 + - 0.8377435926 + - -0.2860296307 + - - -2.7889688101 + - -0.8413430804 + - -0.280839506 + - - -0.7673756365 + - -2.1622792461 + - 0.0103372636 + - - 1.7112522493 + - -2.161600562 + - -0.008389125 + - - 2.9818595903 + - -0.0019134815 + - -0.0144841178 + - - 1.7138986857 + - 2.1598241704 + - -0.0080310507 + - - -0.7659087791 + - 2.1639137999 + - 0.0108887746 + 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 33f56d70e2..25aeced106 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.24673225603192 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.7797272154 + - -0.3299688541 + - 0.0007707407 + - - 1.7701586241 + - 0.6795771718 + - -0.0005798145 + - - 0.4608724381 + - 0.2739292459 + - -0.0004512476 + - - 0.0343804627 + - -1.0686986795 + - -0.0005542839 + - - -1.3415944421 + - -1.3589025771 + - -9.18817e-05 + - - -2.2950362844 + - -0.3332009955 + - 0.0003912933 + - - -1.8614903976 + - 1.0052312771 + - 0.0002800063 + - - -0.4972771802 + - 1.3105030487 + - -0.0001527441 + - - 3.7364923414 + - 0.2051165904 + - 0.0007817447 + - - 2.7152252094 + - -0.9664752679 + - 0.8997627293 + - - 2.7162180449 + - -0.9680151003 + - -0.8971935484 + - - 0.752556359 + - -1.8868583971 + - -0.0010405603 + - - -1.6624988342 + - -2.402323314 + - -7.81799e-05 + - - -3.359764235 + - -0.569636641 + - 0.0008331882 + - - -2.5918717389 + - 1.8162440878 + - 0.0005942158 + - - -0.1451170115 + - 2.3419758746 + - -0.0001723719 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index f3ef1fe1a5..abd6a95061 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.40185869115541 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1551182667 + - - -0.79350421 + - -0.0 + - -0.5429139333 + - - 0.79350421 + - 0.0 + - -0.5429139333 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index 499a2e71f2..fc5145df7e 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.98698910969027 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2286904351 + - 0.253438069 + - 0.0 + - - 1.3321514198 + - 1.3392679201 + - 0.0 + - - -0.0461170268 + - 1.1057220211 + - 0.0 + - - -0.5378136648 + - -0.2166956044 + - -0.0 + - - 0.3637327628 + - -1.2993437834 + - -0.0 + - - 1.7455701517 + - -1.0653133658 + - -0.0 + - - -2.0022343071 + - -0.471566517 + - -0.0 + - - -2.8625637504 + - 0.3984863121 + - 0.0 + - - 3.3044080104 + - 0.4367710241 + - 0.0 + - - 1.7142202186 + - 2.3609814412 + - 0.0 + - - -0.7657184216 + - 1.9251569565 + - 0.0 + - - -0.0229857801 + - -2.3216338581 + - -0.0 + - - 2.4435823262 + - -1.9036629722 + - -0.0 + - - -2.2768749747 + - -1.5585555262 + - -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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -105,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.622657356474877 + value: 9.622657356474875 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index 8c423d90e8..ea25c4b953 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 77.53558823360575 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3747352949 + - 0.2873653231 + - -0.0 + - - 0.4385026325 + - 1.333953289 + - 0.0 + - - -0.9362940246 + - 1.0468862274 + - 0.0 + - - -1.3747352949 + - -0.2873653231 + - 0.0 + - - -0.4385026325 + - -1.333953289 + - -0.0 + - - 0.9362940246 + - -1.0468862274 + - -0.0 + - - 2.4429907923 + - 0.5111613157 + - 0.0 + - - 0.7795301433 + - 2.3707682436 + - 0.0 + - - -1.6638590142 + - 1.8605227008 + - 0.0 + - - -2.4429907923 + - -0.5111613157 + - -0.0 + - - -0.7795301433 + - -2.3707682436 + - -0.0 + - - 1.6638590142 + - -1.8605227008 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index 6adaa65025..f64d54d723 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 89.26300083905357 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2991946013 + - -0.0837868577 + - -3.93457e-05 + - - 0.5145507366 + - -7.0884e-06 + - 1.4933e-05 + - - -0.1948127234 + - 1.2184696848 + - -1.34378e-05 + - - -1.596944945 + - 1.2141891137 + - -5.7378e-06 + - - -2.3082650538 + - 0.0045290565 + - -7.366e-06 + - - -1.6007284774 + - -1.2080849965 + - 1.8881e-06 + - - -0.1998105946 + - -1.2167206515 + - 2.82299e-05 + - - 2.518907818 + - 1.2510502891 + - 0.0004921245 + - - 0.3436120996 + - 2.1674123169 + - -4.40233e-05 + - - -2.1329443109 + - 2.1647889209 + - -9.5283e-06 + - - -3.398936738 + - 0.0058920103 + - -8.9283e-06 + - - -2.1400289421 + - -2.1569025053 + - 9.9361e-06 + - - 0.3383427989 + - -2.1659020201 + - 7.88932e-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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -99,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 41.307493848309875 + value: 41.30749384830987 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 0c94b4be9a..4227c16118 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 114.15566478453785 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8491124684 + - -0.0013705489 + - 0.0 + - - 1.1404239244 + - 1.2184024619 + - 0.0 + - - -0.2527155648 + - 1.2261054577 + - 0.0 + - - -1.000967206 + - 0.0013584498 + - 0.0 + - - -0.2549011349 + - -1.2243053039 + - 0.0 + - - 1.1380011673 + - -1.2196119483 + - 0.0 + - - -2.4124707063 + - 0.0002426179 + - 0.0 + - - 2.9398682598 + - -0.0031668294 + - 0.0 + - - 1.686468193 + - 2.1633731687 + - 0.0 + - - -0.7964493072 + - 2.1729826708 + - 0.0 + - - -0.8001236584 + - -2.17052966 + - 0.0 + - - 1.6815687782 + - -2.1661990906 + - 0.0 + - - -2.9737288125 + - -0.9343602849 + - 0.0 + - - -2.9765011413 + - 0.9329729085 + - 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index c4fcead150..4b09d86b77 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 104.36600757016296 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8910599588 + - -0.0012710101 + - 4.303e-07 + - - 1.1477874125 + - 1.2067205321 + - 8.34e-08 + - - -0.2444895461 + - 1.2202272023 + - -5.085e-07 + - - -1.0477795957 + - 0.0012320022 + - -1.726e-07 + - - -0.2465011787 + - -1.2185710481 + - -4.974e-07 + - - 1.1455044565 + - -1.2077835665 + - 8.46e-08 + - - -2.4419004767 + - 0.000216863 + - -3.752e-07 + - - 2.9838323761 + - -0.003062193 + - 9.072e-07 + - - 1.6818077995 + - 2.1662393812 + - 1.901e-07 + - - -0.7732771508 + - 2.1806014995 + - -8.492e-07 + - - -0.7767312567 + - -2.1783472044 + - -1.0129e-06 + - - 1.6771749347 + - -2.1687975172 + - 2.062e-07 + - - -3.0086948175 + - 0.934938162 + - 3.0319e-06 + - - -3.0061980692 + - -0.9361979785 + - 3.2587e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index 9d47f19c4e..d509edb2a0 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 83.93362317308173 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.3137772848 + - -0.7481887664 + - 0.0 + - - 0.3121393214 + - -7.37098e-05 + - -1.14210698 + - - -0.3134594961 + - 0.7483937599 + - 0.0 + - - 0.3121393214 + - -7.37098e-05 + - 1.14210698 + - - -1.1609312159 + - -1.4282643717 + - 0.0 + - - 1.4056001272 + - -0.0003518328 + - -1.25526074 + - - -0.2360559872 + - -5.79636e-05 + - -2.0893232 + - - -1.1604082357 + - 1.4287385214 + - 0.0 + - - 1.4056001272 + - -0.0003518328 + - 1.25526074 + - - -0.2360559872 + - -5.79636e-05 + - 2.0893232 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monochloride.yml b/input/reference_sets/main/Bromine monochloride.yml index a75c687b45..2faf2ca34b 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 Cl u0 p3 c0 {1,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.9085038458849506 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7208848038 + - - 0.0 + - 0.0 + - -1.4841745962 + isotopes: + - 79 + - 35 + symbols: + - Br + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monofluoride.yml b/input/reference_sets/main/Bromine monofluoride.yml index f5441dce2c..cfc78bbea5 100644 --- a/input/reference_sets/main/Bromine monofluoride.yml +++ b/input/reference_sets/main/Bromine monofluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.994985489713685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3676433195 + - - 0.0 + - 0.0 + - -1.4297240205 + isotopes: + - 79 + - 19 + symbols: + - Br + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monoxide.yml b/input/reference_sets/main/Bromine monoxide.yml index 14aac83dfc..c935d36503 100644 --- a/input/reference_sets/main/Bromine monoxide.yml +++ b/input/reference_sets/main/Bromine monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.99376426328769 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.326359107 + - - 0.0 + - 0.0 + - -1.427821093 + isotopes: + - 79 + - 16 + symbols: + - Br + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromodifluoromethane.yml b/input/reference_sets/main/Bromodifluoromethane.yml index f4e59afb26..9fb4d26269 100644 --- a/input/reference_sets/main/Bromodifluoromethane.yml +++ b/input/reference_sets/main/Bromodifluoromethane.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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -95.90949158764026 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.9600084032 + - -0.3748995347 + - -0.0 + - - 1.5346705537 + - 0.1630891816 + - -1.10402425 + - - 1.5346705537 + - 0.1630891816 + - 1.10402425 + - - -0.984714245 + - 0.0221871928 + - 0.0 + - - 1.080878188 + - -1.4627598101 + - -0.0 + isotopes: + - 12 + - 19 + - 19 + - 79 + - 1 + symbols: + - C + - F + - F + - Br + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromotrichloromethane.yml b/input/reference_sets/main/Bromotrichloromethane.yml index 3e5889a1e9..9e02fed9d1 100644 --- a/input/reference_sets/main/Bromotrichloromethane.yml +++ b/input/reference_sets/main/Bromotrichloromethane.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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.22845670604555768 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.4323448116 + - 3.43293e-05 + - 0.001758821 + - - 1.013589048 + - 1.4807997353 + - 0.8314876679 + - - 1.0271713862 + - -0.0172831208 + - -1.6914583515 + - - 1.0241351038 + - -1.4574689089 + - 0.8648669276 + - - -1.5627798004 + - -0.002943342 + - -0.0026796878 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 79 + symbols: + - C + - Cl + - Cl + - Cl + - Br LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromotrifluoromethane.yml b/input/reference_sets/main/Bromotrifluoromethane.yml index 11ed393581..eb1b60996f 100644 --- a/input/reference_sets/main/Bromotrifluoromethane.yml +++ b/input/reference_sets/main/Bromotrifluoromethane.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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -147.57879542919838 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.8286719868 + - -0.0002095954 + - 2.69403e-05 + - - -1.289753919 + - 0.7844807493 + - -0.9929215188 + - - -1.288320505 + - -1.2531744707 + - -0.1820331417 + - - -1.2877514625 + - 0.4684531 + - 1.1758031264 + - - 1.1361275686 + - 9.78047e-05 + - -0.0002227953 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 79 + symbols: + - C + - F + - F + - F + - Br LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -51,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -159.95235573710778 + value: -159.95235573710775 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index e429349727..70bc44b7b3 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.21963666980139 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0291238068 + - 0.3079497385 + - 0.7951905672 + - - -1.5228774552 + - -0.2461136902 + - -0.5460935869 + - - -0.1391079718 + - -0.906014373 + - -0.4276043469 + - - 0.965343268 + - 0.1194449894 + - -0.120017296 + - - 2.0552566123 + - -0.3922697394 + - 0.5429966182 + - - 0.8937810451 + - 1.3015357225 + - -0.4509264165 + - - -1.3440798173 + - 1.0814955494 + - 1.1692742562 + - - -3.0263106872 + - 0.7592590909 + - 0.6861457137 + - - -2.0987678663 + - -0.4899090401 + - 1.5520205306 + - - -1.4494922104 + - 0.5723929011 + - -1.2764301422 + - - -2.2370409377 + - -0.984179712 + - -0.9441659382 + - - -0.155300624 + - -1.701077143 + - 0.3373919866 + - - 0.1278638056 + - -1.3920715009 + - -1.3818615798 + - - 2.1453214115 + - -1.3773272982 + - 0.7619412355 + - - 2.8553580744 + - 0.2134195603 + - 0.6932669184 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index debdba79ca..cf3f90939b 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -80.8133331157047 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.18e-08 + - -0.0 + - -0.0 + - - -8.2e-09 + - 0.0 + - 1.17706604 + - - -8.2e-09 + - -0.0 + - -1.17706604 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index 59a5e32e92..e55e5bacb1 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.94786683086404 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 6.1911e-06 + - 0.0 + - 1.5689311479 + - - -3.30189e-05 + - 0.0 + - -4.21e-08 + - - 6.1911e-06 + - 0.0 + - -1.5689311321 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 e04e19dfd2..782eefd6ec 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.940140313792048 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6550763371 + - - 0.0 + - 0.0 + - -0.4913072529 + isotopes: + - 12 + - 16 + symbols: + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 5acdd5ef9a..b72171ad4b 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -126.37047336220121 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.09604221 + - -0.0 + - 0.6901810844 + - - 0.0 + - 0.0 + - -0.1044923156 + - - 0.0 + - 0.0 + - -1.3213843156 + - - -1.09604221 + - -0.0 + - 0.6901810844 + - - 1.85874132 + - 0.0 + - 0.0775655344 + - - -1.85874132 + - -0.0 + - 0.0775655344 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index 6e67bb7fad..50b5871d15 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.36244892325301 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 3.3e-09 + - -1.701788994 + - - 0.0 + - -7.6e-09 + - -0.525624904 + - - 0.0 + - 1.2e-09 + - 1.048003836 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 f053101dcc..80acf9315b 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.806288986059204 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5795108792 + - - 0.0 + - 0.0 + - -1.0946316608 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 f1b187c969..dd7bc32a3f 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.60347261567074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5187539328 + - - 0.0 + - 0.0 + - -1.1023521072 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 94689a0d4b..67b540c0e9 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.338457492868335 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.45960793 + - -0.0 + - 0.1839228438 + - - 0.0 + - 0.0 + - -0.7816720862 + - - -1.45960793 + - -0.0 + - 0.1839228438 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index 4b77ec3401..fc06a5540a 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.29687942834875 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 7.48e-08 + - -2.27068e-05 + - 1.8298517967 + - - -3.77e-08 + - 9.35172e-05 + - 0.6133076967 + - - 5.0e-10 + - -1.70103e-05 + - -1.0328899133 + - - -2.322e-07 + - -0.0001356869 + - 2.9001715666 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorodioxidanyl.yml b/input/reference_sets/main/Chlorodioxidanyl.yml index cc1b0859dc..c1341fb6cd 100644 --- a/input/reference_sets/main/Chlorodioxidanyl.yml +++ b/input/reference_sets/main/Chlorodioxidanyl.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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.573194130345597 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.167266094 + - -0.0730629152 + - 0.0 + - - -0.8207030914 + - 0.5231215022 + - -0.0 + - - -1.6597373584 + - -0.3678628074 + - 0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index ca95605731..1c088a3065 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.10079223808262 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6133503331 + - -0.3652401207 + - 6.242e-06 + - - 0.4932779936 + - 0.6682298406 + - 8.8958e-06 + - - -1.1396850064 + - -0.1510731932 + - 6.436e-07 + - - 2.5890701002 + - 0.1462106028 + - -0.0003490105 + - - 1.5509687494 + - -1.0026962054 + - 0.891608261 + - - 1.5505519406 + - -1.0030427979 + - -0.8913190735 + - - 0.5221596547 + - 1.3049544115 + - 0.8927381563 + - - 0.522124704 + - 1.3048799542 + - -0.8927801018 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index 1404cf67b5..6ae54c9ba5 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.735047611169996 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0020120994 + - 0.000361412 + - -0.4576838842 + - - -0.4771610194 + - -1.6426946305 + - 0.0840616334 + - - 1.6642686302 + - 0.4093057212 + - 0.0844931786 + - - -1.188006456 + - 1.2331793558 + - 0.0840830035 + - - 0.0032077723 + - 0.0013939369 + - -1.5487395586 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index 03d7a54b2c..ae935c0e7c 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.882508171194058 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0515228285 + - -0.0557036674 + - -0.0 + - - -0.7241980261 + - 0.4476061516 + - 0.0 + - - -1.6913374911 + - -0.2173343204 + - -0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index 1dddfb611b..0f51c06e16 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.078726018207 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1403917716 + - -2.5664e-06 + - -0.0001273196 + - - 0.6658709057 + - -1.0322e-06 + - -8.15895e-05 + - - -1.4935309317 + - 0.8926704113 + - -0.5287869197 + - - -1.4935355313 + - -0.9051006975 + - -0.5072292148 + - - -1.4903883041 + - 0.0124632325 + - 1.0381670735 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index 264ccd7ac9..0236ff6147 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.697584553217137 + value: 26.69758455321713 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index f37b8c87eb..09365ad879 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 83.07540862755448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2043798036 + - 0.1788670597 + - -0.0 + - - -0.5159719695 + - -0.0104397786 + - -0.0 + - - 1.5452446601 + - -0.895726123 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 6bb1d389ed..766c1551ef 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.258467376663713 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8624711583 + - -0.42751113 + - -0.0487000362 + - - 0.4928748136 + - 0.9082599685 + - 0.3914766934 + - - -0.49214828 + - 0.9080987684 + - -0.3915445049 + - - -1.8628130564 + - -0.4272459227 + - 0.0487319475 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index d9f5461090..c6c7d5bf97 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -161.2864381269907 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.3564487428 + - -0.0001634905 + - -8.65351e-05 + - - 0.819520418 + - 0.9536469382 + - 0.8325617041 + - - 0.8177033588 + - 0.2454935833 + - -1.2421907674 + - - 0.8216277008 + - -1.1977322518 + - 0.4082874979 + - - -1.4275503385 + - -0.000687852 + - 0.0007407823 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index f5c8f0c7ab..204ac18043 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.42329139848944 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.0056e-06 + - -1.2809171438 + - - 0.0 + - 2.3872e-06 + - -0.0431154338 + - - 0.0 + - -9.105e-07 + - 1.1531390762 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index a80f8d11b2..9ab6f5b700 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.17927436962934 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1268912808 + - 0.1115230161 + - -0.0 + - - -0.1785173505 + - 0.0060140514 + - 0.0 + - - -1.3532105427 + - -0.0208142498 + - 0.0 + - - 1.5284476551 + - -0.7825686887 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 774907e602..9267e4d4df 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.301803597939374 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -5.68857e-05 + - 1.133607735 + - - 0.0 + - 0.000179057 + - -0.153741565 + - - -0.0 + - -8.03387e-05 + - -1.325717175 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index 9e35b0c5c9..8b7a98289d 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.84131001317325 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6425476508 + - - 0.0 + - 0.0 + - -0.5507551292 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 5255cd44e6..0485db0baf 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.23431406028583 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -8.25029e-05 + - 0.9856832642 + - - 0.0 + - 0.0005604516 + - -0.656328525 + - - -0.0 + - -0.0002800228 + - -1.831234906 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen.yml b/input/reference_sets/main/Cyanogen.yml index 10988d6cfd..5f1ad2ee80 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 92.26288308668856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.95e-06 + - 3.3995e-06 + - 1.8653000888 + - - -7.2842e-06 + - -3.72055e-05 + - 0.6900899888 + - - -2.4934e-06 + - 6.83099e-05 + - -0.6900886211 + - - 3.4308e-06 + - -3.00604e-05 + - -1.8653012612 + isotopes: + - 14 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -45,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 83.30828831092919 + value: 83.30828831092916 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index 066fcd0875..3f83524011 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.531041545626273 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0867077406 + - -0.0 + - 0.13064714 + - - 0.0 + - 1.0867077406 + - -0.13064714 + - - -1.0867077406 + - 0.0 + - 0.13064714 + - - -0.0 + - -1.0867077406 + - -0.13064714 + - - 1.4086547814 + - -1.82999e-05 + - 1.18244836 + - - 1.9779898008 + - 9.1785e-06 + - -0.51284938 + - - -9.1785e-06 + - 1.9779898008 + - 0.51284938 + - - 1.82999e-05 + - 1.4086547814 + - -1.18244836 + - - -1.9779898008 + - -9.1785e-06 + - -0.51284938 + - - -1.4086547814 + - 1.82999e-05 + - 1.18244836 + - - -1.82999e-05 + - -1.4086547814 + - -1.18244836 + - - 9.1785e-06 + - -1.9779898008 + - 0.51284938 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 78274598b2..b7192f4008 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.57947085550278 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.714736319 + - -0.7770608348 + - 2.5304e-06 + - - -0.688003832 + - 0.8004413889 + - -7.0051e-06 + - - 0.8292617281 + - 0.6617358172 + - 3.0413e-05 + - - 0.8059350607 + - -0.6877556032 + - 1.43568e-05 + - - -1.1727904765 + - -1.2301414799 + - -0.8939443365 + - - -1.1728034006 + - -1.230141056 + - 0.8939511536 + - - -1.1306978505 + - 1.2662775589 + - -0.8946995408 + - - -1.1308297775 + - 1.2663172556 + - 0.8945912386 + - - 1.6321247883 + - 1.4013791307 + - -3.88034e-05 + - - 1.5802568904 + - -1.4578560177 + - -0.000101482 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index 80aa3d112f..d3100cddd1 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.06193910849967 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.8981994623 + - 0.1107462816 + - 0.099120464 + - - -0.5355154787 + - -0.0011406384 + - -0.400524379 + - - 0.4785238121 + - -1.0910363514 + - 0.1013262288 + - - 1.5910027685 + - -0.0045016112 + - 0.030428254 + - - 0.4748644193 + - 1.0811133042 + - 0.0712083663 + - - -2.4561148499 + - -0.6819282118 + - -0.2321314401 + - - -1.881061288 + - 0.0341832926 + - 1.1208712624 + - - -0.5760760262 + - -0.0173352101 + - -1.5012721402 + - - 0.6018940814 + - -2.008389989 + - -0.4931738028 + - - 0.2553538695 + - -1.3650253488 + - 1.1450319147 + - - 2.3432033863 + - 0.008069835 + - 0.8305959556 + - - 2.105636331 + - -0.0170852868 + - -0.9410520002 + - - 0.252561534 + - 1.381907632 + - 1.1073088547 + - - 0.5887460707 + - 1.9837710965 + - -0.5446526736 + 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -105,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.106358233224734 + value: 11.10635823322473 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index cd40b8275a..4bd5e562a5 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.36938889489889 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0054456602 + - -1.0706408269 + - 0.2352853497 + - - -1.4302666879 + - 0.3352020617 + - -0.2350245073 + - - -0.4247536304 + - 1.4056071569 + - 0.2349687048 + - - 1.0057031335 + - 1.0706539523 + - -0.2349348867 + - - 1.4303676271 + - -0.3353828275 + - 0.2352519241 + - - 0.4247476094 + - -1.4054254518 + - -0.2353747012 + - - -1.0377782756 + - -1.1053469708 + - 1.3386149636 + - - -1.7166168705 + - -1.8282395535 + - -0.1312339134 + - - -1.4773997867 + - 0.3458466777 + - -1.3382924554 + - - -2.4417221086 + - 0.5728420108 + - 0.1319459172 + - - -0.7249836088 + - 2.4003510483 + - -0.1315890224 + - - -0.4387223316 + - 1.4507328891 + - 1.3382944056 + - - 1.7167042791 + - 1.8285070643 + - 0.1313625893 + - - 1.0377146511 + - 1.1051378335 + - -1.338253874 + - - 2.4418474932 + - -0.5731728278 + - -0.1314835954 + - - 1.4765118882 + - -0.346549135 + - 1.3385413563 + - - 0.7248203163 + - -2.4006784202 + - 0.1298616736 + - - 0.4375100051 + - -1.449515004 + - -1.3387993457 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index 6d65efdd69..fcd47f2bcd 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.1308327220456125 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.3016549943 + - -0.0002262388 + - 0.3740397663 + - - -1.1641836911 + - -0.0001414026 + - -0.0752054615 + - - -0.3897769681 + - 1.2857824387 + - -0.3721905543 + - - 1.0105515325 + - 1.2681915644 + - 0.2935822844 + - - 1.794517589 + - 0.0006332339 + - -0.0951106806 + - - 1.0116881305 + - -1.2677961012 + - 0.2930196943 + - - -0.3893002655 + - -1.2862051205 + - -0.3715139028 + - - -0.2552140711 + - 1.3503150827 + - -1.4671486872 + - - -0.9898180915 + - 2.1463291747 + - -0.0478381735 + - - 0.886859203 + - 1.2954343463 + - 1.3888234228 + - - 1.5661288022 + - 2.1744042989 + - 0.0078131632 + - - 1.9703279296 + - 0.0007598288 + - -1.1847887212 + - - 2.7812876488 + - 0.000877705 + - 0.3933900815 + - - 0.8890158128 + - -1.296660376 + - 1.3883166107 + - - 1.5679117934 + - -2.1732108527 + - 0.0058638211 + - - -0.2557382866 + - -1.3523774327 + - -1.4665417942 + - - -0.9884987506 + - -2.1468495403 + - -0.0456961309 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index 140c747f97..c5a5280100 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 79.52218692639194 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1833589904 + - -0.3006276534 + - -3.82431e-05 + - - 0.5683167706 + - 1.0786333799 + - 2.19113e-05 + - - -0.7851715205 + - 0.9586697807 + - -1.84957e-05 + - - -1.1477323348 + - -0.467765565 + - -1.83931e-05 + - - -0.015773779 + - -1.2199280529 + - 2.23046e-05 + - - 1.8291673361 + - -0.462657948 + - 0.8824717326 + - - 1.8290617104 + - -0.4626257287 + - -0.8826463461 + - - 1.1463500771 + - 2.0007498498 + - 0.0001801745 + - - -1.5033020591 + - 1.778469245 + - 2.0586e-06 + - - -2.171069202 + - -0.8419963531 + - 6.139e-07 + - - 0.0518033773 + - -2.3058304001 + - 0.0001772628 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -87,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.311429557150866 + value: 43.31142955715085 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 637313278d..3a0f27181b 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.972286983477016 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.6116730284 + - 8.51734e-05 + - 0.7716678541 + - - -0.8876747481 + - 0.0003331306 + - -0.5148259732 + - - 0.0842679745 + - 1.1983304783 + - -0.5457900007 + - - 1.2478269005 + - 0.7817174392 + - 0.3947454313 + - - 1.2471736668 + - -0.7823168768 + - 0.394776541 + - - 0.0838540779 + - -1.1979131326 + - -0.5463720751 + - - -2.2268244729 + - 0.8176713173 + - 0.8083855275 + - - -2.2257190644 + - -0.8183478838 + - 0.8086227025 + - - -1.555206937 + - 0.0004481621 + - -1.4014667521 + - - 0.4472751629 + - 1.328610504 + - -1.577706752 + - - -0.3972964472 + - 2.1409060221 + - -0.2430214911 + - - 1.0633547955 + - 1.1576704199 + - 1.4092104991 + - - 2.206944872 + - 1.1986985257 + - 0.0558661702 + - - 2.2061369422 + - -1.2003954956 + - 0.0567768297 + - - 1.0614483636 + - -1.1582003799 + - 1.4090579434 + - - 0.4469717728 + - -1.3279760076 + - -1.5783098785 + - - -0.3980610185 + - -2.1405876306 + - -0.2442933174 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index 943495f166..6ed16244a1 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.594018067801626 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.9753578296 + - 0.871812551 + - -0.062827368 + - - -0.5614173689 + - 1.1778639886 + - -0.0829187607 + - - -1.2610565292 + - -0.1744885793 + - 0.2197487743 + - - -0.2525979009 + - -1.230215277 + - -0.2768848782 + - - 1.0965474982 + - -0.6558051157 + - 0.2032878291 + - - 1.5063106244 + - 1.4593849543 + - 0.6996411351 + - - 1.4264823881 + - 1.1254822524 + - -1.0334827411 + - - -0.861560849 + - 1.5398998295 + - -1.0777165515 + - - -0.8429197191 + - 1.9565478755 + - 0.6401881833 + - - -2.2505140749 + - -0.2586260694 + - -0.252651985 + - - -1.3993852899 + - -0.2920955726 + - 1.3069411858 + - - -0.4556170288 + - -2.2412529541 + - 0.1058231915 + - - -0.2709278729 + - -1.2742401622 + - -1.3788469001 + - - 1.9653786796 + - -1.1076295499 + - -0.2967019971 + - - 1.2017519692 + - -0.842476009 + - 1.2843728999 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index 68b66ea2d1..0a7705d610 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.142633115492217 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1534750204 + - 0.0002864804 + - -0.0314356487 + - - -0.3462331131 + - 0.0009900804 + - -0.3944000701 + - - 0.4394576766 + - 1.2053822419 + - 0.1586986614 + - - 1.9221782129 + - 0.7853956695 + - -0.0184188112 + - - 1.9228572243 + - -0.7851246384 + - -0.0135491853 + - - 0.438737195 + - -1.2061739291 + - 0.1540169959 + - - -2.0072282377 + - -0.0048484804 + - 1.3161740534 + - - -0.2951647033 + - 0.0032030161 + - -1.4957970211 + - - 0.1818579842 + - 2.1456536106 + - -0.3459405036 + - - 0.1970265317 + - 1.3202061691 + - 1.2276705209 + - - 2.3095488028 + - 1.1620075985 + - -0.9762405922 + - - 2.5593750325 + - 1.203424807 + - 0.7731989244 + - - 2.3203401214 + - -1.168080803 + - -0.9646262523 + - - 2.5526472246 + - -1.1970198528 + - 0.787196566 + - - 0.1835376065 + - -2.1432547035 + - -0.3577677098 + - - 0.1916767902 + - -1.3286915942 + - 1.2210168497 + 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index 8a013b5ab8..7a52e4516e 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.08693434695841 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0046876462 + - -1.2300937217 + - -0.1432254165 + - - -1.2405155911 + - -0.3147936917 + - 0.1083632841 + - - -0.6678435257 + - 1.0811601315 + - -0.0492451492 + - - 0.676365301 + - 1.0761831696 + - -0.0493605959 + - - 1.2380970432 + - -0.324134522 + - 0.1083897914 + - - -0.0062780375 + - -1.5549222344 + - -1.1940418909 + - - -0.0081377087 + - -2.1318833293 + - 0.4842031766 + - - -1.6472795351 + - -0.4506038696 + - 1.1271097823 + - - -2.0672325814 + - -0.5249738486 + - -0.5890932508 + - - -1.2945780464 + - 1.9725547224 + - -0.1081136706 + - - 1.3089481858 + - 1.9633534614 + - -0.108215699 + - - 2.0632178513 + - -0.5406315097 + - -0.5888435226 + - - 1.6428463848 + - -0.4628215862 + - 1.1274635925 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index 1eadd2bf93..5ec2ae9023 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 148.61484248179377 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8265495547 + - 0.1702508655 + - -0.0 + - - -0.7645639634 + - 0.3500802748 + - -0.0 + - - -0.2737279062 + - -0.8452862173 + - 0.0 + - - 1.3776654506 + - 0.3962329511 + - 0.92282092 + - - 1.3776654506 + - 0.3962329511 + - -0.92282092 + - - -1.4848770118 + - 1.157264559 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index de47004bf3..4b8dcbd3c2 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 140.11516368986864 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4208718619 + - 0.0122960868 + - 0.66116668 + - - -0.4208718619 + - 0.0122960868 + - -0.66116668 + - - 0.8814231032 + - -0.1421190735 + - -0.0 + - - -0.985185114 + - 0.0750408162 + - 1.58748822 + - - -0.985185114 + - 0.0750408162 + - -1.58748822 + - - 1.7322939517 + - 0.5550797667 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index 251b010494..e757baf8d3 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.73273511426426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.166239368 + - -0.8572842221 + - 0.0 + - - -0.8257627322 + - 0.2848006496 + - -0.0 + - - 0.6596177268 + - 0.5726368026 + - 0.0 + - - 0.2790452101 + - -1.4393481127 + - -0.91619507 + - - 0.2790452101 + - -1.4393481127 + - 0.91619507 + - - -1.386429534 + - 0.4778122964 + - -0.91614948 + - - -1.386429534 + - 0.4778122964 + - 0.91614948 + - - 1.1071012362 + - 0.9610761263 + - -0.91627987 + - - 1.1071012362 + - 0.9610761263 + - 0.91627987 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -75,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.265561707448668 + value: 14.265561707448665 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index 1d421a11a2..e40e540d17 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 77.48527312460912 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2645274547 + - 0.2405929253 + - 0.0 + - - -1.1548102897 + - -0.137481841 + - -0.0 + - - 0.2169291294 + - -0.5848043522 + - -0.0 + - - 1.2686822241 + - 0.22908184 + - 0.7508977 + - - 1.2686822241 + - 0.22908184 + - -0.7508977 + - - 0.3355331816 + - -1.6700569626 + - -0.0 + - - 2.0358192929 + - -0.3398449177 + - 1.27678039 + - - 0.9238103443 + - 1.1251657 + - 1.26639405 + - - 0.9238103443 + - 1.1251657 + - -1.26639405 + - - 2.0358192929 + - -0.3398449177 + - -1.27678039 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index a31c8774b8..91f5307097 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 91.28926237715078 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8631191864 + - -4.966e-07 + - -0.0 + - - -0.5020430236 + - 8.8409e-06 + - -0.65164961 + - - -0.5020430236 + - 8.8409e-06 + - 0.65164961 + - - 1.4688990862 + - 0.9189193128 + - -0.0 + - - 1.4688375663 + - -0.9189624768 + - -0.0 + - - -1.0459677438 + - -2.99735e-05 + - -1.5903297 + - - -1.0459677438 + - -2.99735e-05 + - 1.5903297 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index 73ea44f72f..fb62d0aa81 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 149.5487345457393 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.66558164 + - 0.0 + - 0.326870572 + - - 0.0 + - 0.0 + - -0.945114818 + - - -0.66558164 + - -0.0 + - 0.326870572 + - - 1.60767008 + - -0.0 + - 0.874121022 + - - -1.60767008 + - -0.0 + - 0.874121022 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -51,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 124.00074635740177 + value: 124.00074635740174 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 3c84f02db3..97fe5debb5 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 N u1 p1 c0 {1,D} 3 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.630193056863575 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6659381499 + - -0.055395273 + - -0.0 + - - -0.5011879849 + - 0.1545471249 + - -0.0 + - - -1.153251155 + - -0.694062963 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 1da47478cb..9936d2b9db 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 240.35135780889263 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.5712e-06 + - 0.6595460413 + - - -0.0 + - -1.76596e-05 + - -0.4466922087 + - - 0.0 + - 6.36189e-05 + - -1.4899768286 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -39,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 246.8554035993244 + value: 246.85540359932435 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromine.yml b/input/reference_sets/main/Dibromine.yml index e8a14fc6ed..a2360f5c73 100644 --- a/input/reference_sets/main/Dibromine.yml +++ b/input/reference_sets/main/Dibromine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 Br u0 p3 c0 {1,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.067652500073644 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.17112726 + - - 0.0 + - 0.0 + - -1.17112726 + isotopes: + - 79 + - 79 + symbols: + - Br + - Br LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -86,7 +110,7 @@ reference_data: uncertainty: 0.3 uncertainty_type: +|- units: kJ/mol - value: 190.20000000000002 + value: 190.20000000000005 class: ReferenceDataEntry xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromophosgene.yml b/input/reference_sets/main/Dibromophosgene.yml index 9a089cdc8c..8122ef47e8 100644 --- a/input/reference_sets/main/Dibromophosgene.yml +++ b/input/reference_sets/main/Dibromophosgene.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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.93220062206725 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.800006461 + - - -1.62208421 + - 0.0 + - -0.295475659 + - - 1.62208421 + - -0.0 + - -0.295475659 + - - 0.0 + - 0.0 + - 1.985407171 + isotopes: + - 12 + - 79 + - 79 + - 16 + symbols: + - C + - Br + - Br + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index e9f6b45aa2..c4fbe68601 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.3419636114215037 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.03208882 + - - 0.0 + - 0.0 + - -1.03208882 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index afbc8cf920..4053b19250 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 78.29054613493858 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.132e-07 + - 2.68e-08 + - 2.2548229507 + - - 1.028e-06 + - -7.13e-08 + - 0.6087571207 + - - -9.095e-07 + - -8.38e-08 + - -0.6087068893 + - - 7.14e-08 + - 2.8e-08 + - -2.2548406793 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index 79f984ce5a..c67d5f2f70 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.288198133855364 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7708974614 + - - -1.50230925 + - -0.0 + - -0.2175743786 + - - 1.50230925 + - 0.0 + - -0.2175743786 + - - 0.0 + - -0.90342972 + - 1.3860720514 + - - -0.0 + - 0.90342972 + - 1.3860720514 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index 5fef5e35da..a1e2713431 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.047510386909106 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.1087267355 + - -0.6928256582 + - -0.0 + - - -0.0103284469 + - 0.1723075197 + - -1.48771127 + - - -0.0103284469 + - 0.1723075197 + - 1.48771127 + - - -0.3011932196 + - -1.701501719 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index 6c9e43c125..eea104b19f 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.007544363370116 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.8706062865 + - - -1.43851613 + - -0.0 + - -0.1536364035 + - - 1.43851613 + - 0.0 + - -0.1536364035 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index d81e778c24..ce8c5556ff 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.517924409306094 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.7136879979 + - 0.0767916817 + - 0.0150822677 + - - 1.3956008951 + - 0.8336339123 + - 0.1925791359 + - - -8.02616e-05 + - -0.239914352 + - -0.4594139539 + - - -0.0005500833 + - -1.5003997372 + - 0.4019805627 + - - -1.3952789621 + - 0.833979599 + - 0.1924991392 + - - -2.7132774782 + - 0.0770002455 + - 0.0150797327 + - - 2.9420142986 + - -0.0837170357 + - -1.0488485554 + - - 2.645682197 + - -0.9024009318 + - 0.5085051041 + - - 3.5424150038 + - 0.6415736793 + - 0.4658308801 + - - 1.1756486666 + - 1.0145861056 + - 1.2547191201 + - - 1.37049945 + - 1.786019029 + - -0.3585586463 + - - -1.3704358249 + - 1.7864156518 + - -0.358568653 + - - -1.1755093692 + - 1.0149557681 + - 1.2546699777 + - - -2.6452017591 + - -0.9021959482 + - 0.5084839014 + - - -3.5420270085 + - 0.6416809757 + - 0.4659280539 + - - -2.9417955186 + - -0.083522395 + - -1.0488240747 + 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -117,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.80413616310179 + value: -41.804136163101774 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index 541dd4628e..0665c7b949 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.38311216496373 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.16508e-05 + - 1.306067876 + - -0.3899095501 + - - 0.0002381854 + - -0.0190152212 + - 0.2489475453 + - - -1.2190391643 + - -0.687775576 + - -0.2368630034 + - - -2.4782868465 + - -0.0055326895 + - 0.303875802 + - - 1.2194403793 + - -0.6873129005 + - -0.2376159467 + - - 2.4783102481 + - -0.0054190434 + - 0.3042633981 + - - -0.0034088466 + - 1.891176707 + - 0.390547751 + - - -1.166048499 + - -1.7269932465 + - 0.1247449594 + - - -1.242661725 + - -0.7174094775 + - -1.3446806539 + - - -3.3798361992 + - -0.5419398678 + - -0.0255720401 + - - -2.5307229451 + - 1.0267171904 + - -0.0653953727 + - - -2.461418342 + - 0.0133472658 + - 1.4032892676 + - - 1.1661306585 + - -1.7270001266 + - 0.1226365932 + - - 1.2427613021 + - -0.7156052681 + - -1.3454962318 + - - 3.3802744513 + - -0.5406508937 + - -0.025882977 + - - 2.529719209 + - 1.0275108326 + - -0.0632017717 + - - 2.4609027318 + - 0.0116516813 + - 1.4036925589 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -123,7 +222,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.77084545520061 + value: -26.770845455200604 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index ff9bc12efc..fd5b7dfdde 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.001729541970344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.72012653 + - - 0.0 + - 0.0 + - -0.72012653 + isotopes: + - 19 + - 19 + symbols: + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index 4f091e997f..6322502f1c 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -109.41644960576613 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.346166219 + - - 0.0 + - 1.09588103 + - -1.137427679 + - - 0.0 + - -1.09588103 + - -1.137427679 + - - -1.47902001 + - 0.0 + - 0.663255751 + - - 1.47902001 + - -0.0 + - 0.663255751 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index bcadd1d762..a81ffb8dad 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.72507479590364 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5722586703 + - -0.1015661895 + - 0.5046215435 + - - 0.4815089144 + - 0.3730966486 + - -0.5676992365 + - - -0.4815089144 + - -0.3730966486 + - -0.5676992365 + - - -1.5722586703 + - 0.1015661895 + - 0.5046215435 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index b22e19bb98..c339a87d58 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.60021817158963 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6172434 + - - -1.05192401 + - -0.0 + - -0.2057478 + - - 1.05192401 + - 0.0 + - -0.2057478 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index 38fe7bb6a7..b8e11489e8 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -135.37955343256164 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.1506026433 + - 2.49247e-05 + - -0.0 + - - -0.6443109669 + - 1.0798628808 + - -0.0 + - - -0.6439659772 + - -1.0800609516 + - 0.0 + - - 1.3363595797 + - 0.0002041361 + - -0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 8a1621076d..3cd5a39887 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.944009703352777 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2252847155 + - 0.1615881013 + - -0.0621942275 + - - 1.0176421619 + - 0.1805510331 + - 0.0185669581 + - - 0.1311366339 + - 1.4240808123 + - 0.2040896183 + - - -1.2742590366 + - 1.0858999733 + - -0.3030691771 + - - -1.5931180867 + - -0.3426511363 + - 0.1843520807 + - - -0.0392730406 + - -1.3144925634 + - -0.0385012407 + - - 0.1137387325 + - 1.6446305838 + - 1.2851675839 + - - 0.6026610372 + - 2.2737965116 + - -0.3061822171 + - - -2.0313628777 + - 1.7962210191 + - 0.0588108615 + - - -1.2827305955 + - 1.1020701213 + - -1.4025063333 + - - -2.3972120129 + - -0.8140954746 + - -0.3942088153 + - - -1.8674133936 + - -0.350730651 + - 1.2488557116 + 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='wb97mv',basis='def2tzvpd',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 98be532561..078f899967 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.875954954548871 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3855785424 + - -0.2870299156 + - -0.0367075117 + - - 1.1877325781 + - -0.0872982377 + - 0.0172156865 + - - 0.1418640315 + - -1.2199416623 + - -0.122369494 + - - -1.5268847172 + - -0.4950761972 + - 0.1270583226 + - - -0.9116963171 + - 1.2072305093 + - -0.3064249858 + - - 0.5218259875 + - 1.280123189 + - 0.2298013414 + - - 0.2499047482 + - -1.6725277111 + - -1.1210235358 + - - 0.3431232909 + - -1.9989168747 + - 0.6257439442 + - - -0.9365570558 + - 1.3458738822 + - -1.3968349136 + - - -1.5844869255 + - 1.9370812577 + - 0.1597657619 + - - 0.5050853783 + - 1.4574747428 + - 1.3183405713 + - - 1.1301000194 + - 2.0677903931 + - -0.2346001844 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index 786dd33475..ffc027c7e0 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.526122581696823 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3726761 + - - 0.0 + - 0.0 + - -0.3726761 + isotopes: + - 1 + - 1 + symbols: + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index 3d7e1dbd65..a519bae128 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -69.74900749860251 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7639289391 + - -0.5976569941 + - 0.2455505527 + - - -0.9869870917 + - 0.1925130334 + - -0.6574125399 + - - 0.0001098473 + - 0.9586994524 + - -0.0005305886 + - - 0.9878032873 + - 0.1940399105 + - 0.6572353339 + - - 1.7633420044 + - -0.5985565507 + - -0.244872257 + - - -2.5292477333 + - -1.1024360011 + - -0.3577494924 + - - -2.2598421595 + - 0.03302196 + - 1.0080276921 + - - -1.1467780366 + - -1.3492044917 + - 0.7640457712 + - - -0.4415520472 + - 1.5874451418 + - 0.7939232999 + - - 0.4410854409 + - 1.5867578554 + - -0.7959167256 + - - 1.1453881186 + - -1.3520754054 + - -0.7595695802 + - - 2.2569524475 + - 0.0299920443 + - -1.0105831036 + - - 2.5303269291 + - -1.1008400994 + - 0.3583535445 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index 9d8f000908..0286459b8a 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.989224697857063 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8140377288 + - -0.8359933224 + - 0.3894101571 + - - 0.9206065092 + - 0.5199151317 + - -0.4855881173 + - - -0.9205934817 + - 0.5198013463 + - 0.4856466555 + - - -1.8140253973 + - -0.8359050952 + - -0.3895009561 + - - 2.7989079183 + - -0.9237429649 + - -0.092444694 + - - 1.2729355368 + - -1.7848680493 + - 0.2787101006 + - - 1.9413150525 + - -0.5936744168 + - 1.4513950663 + - - -1.9416660206 + - -0.5931539988 + - -1.4513319501 + - - -1.2730140825 + - -1.7848863861 + - -0.279309022 + - - -2.7987608345 + - -0.9237473267 + - 0.0925886809 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - 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/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index db1cd1134a..38075647d9 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.87270599508611 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6035064372 + - 1.7214035358 + - -0.2699563192 + - - 0.0175288018 + - 0.5391894463 + - 0.4001512063 + - - 0.7502574835 + - -0.8740239569 + - -0.262513344 + - - 2.1676309453 + - -0.9425968297 + - -0.0054817086 + - - -1.4432849887 + - 0.2629353416 + - -0.3989798889 + - - -2.1732508733 + - -0.8955599338 + - 0.0689708725 + - - 2.5124926526 + - -1.8575309179 + - -0.5028304219 + - - 2.6926019304 + - -0.0738592701 + - -0.430727483 + - - 2.3895849616 + - -1.0139263205 + - 1.073648896 + - - -2.239194835 + - -0.9222887934 + - 1.1697623539 + - - -3.1823014301 + - -0.7932387344 + - -0.3479098985 + - - -1.7037559973 + - -1.8197658875 + - -0.2937013135 + 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='wb97mv',basis='def2tzvpd',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 75ce8a84c1..0ba94a7392 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.62745956719105 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1735862336 + - -0.1975805578 + - 1.3901e-06 + - - 3.04058e-05 + - 0.5972743405 + - 9.4865e-06 + - - -1.1735553088 + - -0.1975347681 + - 3.635e-06 + - - 1.2349248708 + - -0.8463950426 + - 0.896992288 + - - 2.0304395517 + - 0.4899426476 + - -0.0007187494 + - - 1.2342431903 + - -0.8473524994 + - -0.8963404249 + - - -1.2346419705 + - -0.8471380214 + - 0.8964460561 + - - -1.2349781378 + - -0.8465634645 + - -0.8968504851 + - - -2.0304162991 + - 0.4900036116 + - 0.0003652722 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - 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/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index 403413ffd8..191ce58381 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.64185645816514 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.914552955 + - -1.194993494 + - -0.0329338052 + - - -0.9562332462 + - -0.4617977369 + - -0.8460185308 + - - -7.84381e-05 + - 0.5978000952 + - 2.197e-07 + - - -0.787981071 + - 1.2771753949 + - 1.0276701834 + - - 0.787126475 + - 1.2777902107 + - -1.0277941617 + - - 0.9571605786 + - -0.4607749277 + - 0.8461910482 + - - 1.9146945228 + - -1.1948447501 + - 0.0329033529 + - - -2.4769336671 + - -1.8043487329 + - -0.7486810149 + - - -2.5825142595 + - -0.5007812097 + - 0.4920517001 + - - -1.3932069197 + - -1.8373652488 + - 0.6906031664 + - - 2.5806324794 + - -0.5011289149 + - -0.4953164915 + - - 2.4793836662 + - -1.8016529951 + - 0.7489861096 + - - 1.3924624122 + - -1.8396384851 + - -0.6878525842 + isotopes: + - 12 + - 16 + - 32 + - 16 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - S + - O + - O + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index 1d2c6255ef..49ab41e9eb 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.6056946498325847 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3848243689 + - -0.5229424363 + - 1.89348e-05 + - - -1.95504e-05 + - 0.6747345585 + - 1.00526e-05 + - - -1.3847657407 + - -0.522976032 + - 8.941e-07 + - - 1.3554217402 + - -1.1584125574 + - 0.8973923146 + - - 2.3195538796 + - 0.0536041929 + - 0.0021160524 + - - 1.3577057817 + - -1.155319533 + - -0.8996168249 + - - -1.3545658388 + - -1.1593229749 + - -0.8967302929 + - - -2.3193821673 + - 0.0537204394 + - -0.0036966056 + - - -1.3587723573 + - -1.1545116935 + - 0.9002555414 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index 1609010bf7..f414c74607 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.770296006636306 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3723116767 + - -0.834776529 + - 0.1840414979 + - - -0.0002305152 + - 0.2553788459 + - -0.457946058 + - - -0.0015889801 + - 1.5031915162 + - 0.4093881672 + - - 1.3740495441 + - -0.8322384423 + - 0.1840632863 + - - -2.3113620076 + - -0.3132926361 + - -0.0383023223 + - - -1.3511437657 + - -1.8155633543 + - -0.310260525 + - - -1.2441604505 + - -0.9303704285 + - 1.2701833885 + - - 1.2456446058 + - -0.9284189761 + - 1.270119448 + - - 1.3547882903 + - -1.8129327795 + - -0.3105237449 + - - 2.3122062078 + - -0.3089256605 + - -0.037813359 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index aaf7145961..dfe27fe91a 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.9964279022650833 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2128785944 + - -0.2250486119 + - 0.0206108579 + - - 2.5705e-05 + - 0.5746711083 + - -0.1521954444 + - - -1.2128363547 + - -0.2250203278 + - 0.0206044128 + - - 2.0977262926 + - 0.4242714334 + - -0.0565767719 + - - 1.2684440898 + - -0.7790431872 + - 0.9842972035 + - - 1.2704236756 + - -0.9690912113 + - -0.7898305209 + - - -7.162e-06 + - 1.3252523366 + - 0.5422676606 + - - -1.2713476954 + - -0.9682456355 + - -0.7905351999 + - - -1.2680759251 + - -0.7800026786 + - 0.983739482 + - - -2.0975966488 + - 0.4245748221 + - -0.0552853662 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index 1122045c6c..f81f8f1e31 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.200330041612172 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2433639106 + - -1.1134061661 + - 0.491466339 + - - 1.3188107809 + - 0.0022157489 + - 0.0606227173 + - - 2.227561444 + - 0.6948432353 + - -0.3048035845 + - - 0.0012635627 + - 0.8299969157 + - -0.0028568018 + - - -1.3191088779 + - 0.0028553873 + - -0.0607323565 + - - -1.2466113516 + - -1.1128906354 + - -0.4914316893 + - - -2.2253167308 + - 0.6970194063 + - 0.3077216708 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index 6cd701adbb..eb886fe780 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.151647649818642 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.55636116 + - - 0.0 + - 0.0 + - -0.55636116 + isotopes: + - 14 + - 14 + symbols: + - N + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index 2c7aa2db50..1620f5a60d 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.044049300066693 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7165317398 + - 0.118109174 + - -0.0 + - - -0.8306933008 + - -0.0133253663 + - 0.0 + - - 0.9132924878 + - -0.8382704617 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index ed09a34b52..9ba3fe1f90 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.3367847859324378 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6075094765 + - 0.1267657285 + - -0.0 + - - -0.7286326033 + - -0.0269923623 + - -0.0 + - - 0.9689850137 + - -0.7981869296 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index 5560afb7f4..56e42904e7 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.646688167048818 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7338983576 + - 0.0039258745 + - -0.0 + - - -0.4442085552 + - 0.7583277511 + - 0.0 + - - -0.4358784673 + - -0.7629094255 + - -0.0 + - - 1.3186530172 + - 0.0065490738 + - -0.93150585 + - - 1.3186530172 + - 0.0065490738 + - 0.93150585 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index 11b0cc494d..46e48da905 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.629716388840723 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.61444285 + - - 0.0 + - 0.0 + - -0.61444285 + isotopes: + - 16 + - 16 + symbols: + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -106,6 +130,6 @@ reference_data: zpe: class: ScalarQuantity units: kJ/mol - value: 9.419155000000002 + value: 9.419155000000003 smiles: '[O][O]' symmetry_number: 2.0 diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index 85f0656c15..75530ec279 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.75046620377319 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1828853804 + - -0.2013560206 + - -0.0 + - - 0.0151842071 + - 0.4602360224 + - 0.0 + - - -1.0889881228 + - -0.1992159264 + - -0.0 + - - -1.062725597 + - -1.2894994656 + - -0.0 + - - -1.9879023658 + - 0.4137550101 + - 0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index 634bfbaaf3..d3158ede3d 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.473603310840766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3181019231 + - -0.1712991342 + - 0.0 + - - -0.5112487918 + - 0.455542474 + - -0.0 + - - -1.6137062626 + - -0.5684866797 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index 9ab559e8bf..59ab1277aa 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.158371543941495 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.96314101 + - - 0.0 + - 0.0 + - -0.96314101 + isotopes: + - 32 + - 32 + symbols: + - S + - S LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -98,7 +122,7 @@ reference_data: zpe: class: ScalarQuantity units: kJ/mol - value: 4.332740000000001 + value: 4.332740000000002 NIST Chemistry WebBook: class: ReferenceDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index fb0df38f6d..6f7f34f18f 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.614441711941783 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7687289305 + - 1.25258e-05 + - -1.77873e-05 + - - -0.7687445305 + - -2.9768e-05 + - 1.2086e-06 + - - 1.1661180469 + - 1.0150236879 + - -0.1511680383 + - - 1.1663053251 + - -0.376489835 + - 0.9545726504 + - - 1.1663388092 + - -0.6384192861 + - -0.8033565338 + - - -1.1663083062 + - 0.3762422507 + - -0.9546896157 + - - -1.1662297032 + - 0.6387243337 + - 0.8031574685 + - - -1.166130572 + - -1.0149776979 + - 0.1515835406 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -69,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.13309745836811 + value: -20.133097458368102 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 5c94e8fa37..6d2bdf3c86 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.91745043966322 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1770885707 + - -0.2294183089 + - -7.1041e-06 + - - 0.6398763907 + - 0.4310942692 + - 2.3784e-06 + - - 0.3882647548 + - 1.7483249599 + - 1.20703e-05 + - - -0.6389800409 + - -0.4312818423 + - 1.989e-06 + - - -0.3902850611 + - -1.7491217128 + - 1.20271e-05 + - - -2.1760773075 + - 0.2300142394 + - -7.0685e-06 + - - 1.1551769974 + - 2.4116165126 + - 5.4969e-06 + - - -0.5894770169 + - 2.0555052355 + - 1.00991e-05 + - - 0.5861001477 + - -2.0596716516 + - 1.05281e-05 + - - -1.1592162956 + - -2.4102822751 + - 5.7506e-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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -81,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.80140146760762 + value: 24.80140146760761 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index 4a7e0513f3..4ecdd26968 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.6788169804086712 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6468176199 + - -0.3571010878 + - -0.0553823811 + - - 0.5054044517 + - 0.6555158798 + - 0.0907643623 + - - -1.174830111 + - -0.0997673465 + - -0.0781286466 + - - 1.5843614197 + - -0.8765968973 + - -1.0211705825 + - - 1.6033598624 + - -1.112455364 + - 0.7432037068 + - - 2.6217566777 + - 0.1522644619 + - 0.0099928125 + - - 0.5491997901 + - 1.4100674536 + - -0.7079368732 + - - 0.564647382 + - 1.1881943259 + - 1.0506291442 + - - -1.0393757852 + - -0.955685188 + - 0.9630482504 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 08c644c230..431aba7731 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.489300856037566 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2245276164 + - -0.2254535803 + - -2.17963e-05 + - - -0.0875353194 + - 0.5537910786 + - 4.82811e-05 + - - -1.1529489516 + - -0.4021779669 + - 6.91572e-05 + - - 1.2862104273 + - -0.8651346241 + - 0.8915698693 + - - 1.2855139016 + - -0.8658498035 + - -0.8911471613 + - - 2.0812001323 + - 0.4641576297 + - -0.0006731727 + - - -0.1298676328 + - 1.2099279614 + - 0.8926114338 + - - -0.1299345238 + - 1.2098510925 + - -0.8925680258 + - - -1.9914844739 + - 0.0944464897 + - -0.0005051096 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 3761dcde73..3f43c643da 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.423772199720105 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2143091945 + - -0.2035681163 + - -0.0 + - - 0.0326483771 + - 0.4392407913 + - 0.0 + - - -1.217642601 + - -0.1153502403 + - 0.0 + - - 1.2851132163 + - -1.2936929119 + - -0.0 + - - 2.1431724132 + - 0.3628812928 + - -0.0 + - - -0.0435689891 + - 1.528050836 + - 0.0 + - - -1.125321262 + - -1.088473345 + - -0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index 44747e0d98..c6fb95db47 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.792213897190463 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1941487963 + - -0.2008443719 + - 1.94115e-05 + - - -0.2450053794 + - 0.4772508822 + - 2.8847e-05 + - - -1.2475332788 + - -0.3670986671 + - -1.02173e-05 + - - 1.2927653662 + - -0.849859567 + - 0.8903666981 + - - 1.2925380726 + - -0.8499804591 + - -0.8902712496 + - - 2.0330703577 + - 0.5319179303 + - -0.0002191318 + - - -0.1665357134 + - 1.2231938998 + - 0.898647745 + - - -0.1664323541 + - 1.2230784703 + - -0.8987318744 + 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 6d1b5b328f..d7f961c81c 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.144510614617019 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.539418515 + - -1.0233017955 + - -0.1236367318 + - - 1.8090141085 + - -0.1157870229 + - -0.0150956176 + - - 0.850807036 + - 1.0126474956 + - 0.1243915425 + - - -0.4427393369 + - 0.7146206189 + - -0.3574792724 + - - -1.1251953274 + - -0.2932257727 + - 0.4132132122 + - - -2.5239743321 + - -0.4447794466 + - -0.1706342931 + - - 1.221056895 + - 1.8637790963 + - -0.4656852448 + - - 0.8390955956 + - 1.3133131074 + - 1.1910137903 + - - -0.5697501543 + - -1.2466587856 + - 0.3613574879 + - - -1.1690007532 + - 0.0161544993 + - 1.4754500754 + - - -3.0818102005 + - -1.2115845352 + - 0.3853759464 + - - -2.4656714429 + - -0.747415074 + - -1.2249903951 + - - -3.0718437587 + - 0.5054277886 + - -0.1084794229 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index b523173cc4..efa0415276 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.117390177531284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0732690502 + - -0.582375628 + - -0.0003602798 + - - 1.3594218139 + - 0.560322439 + - -8.59046e-05 + - - 0.0066275219 + - 0.721844932 + - 0.0004266983 + - - -0.7942192304 + - -0.4739156061 + - 0.0007944219 + - - -2.2561000524 + - -0.0449434633 + - -0.0006254152 + - - 3.1601118543 + - -0.5227041029 + - -0.0008931879 + - - 1.6236793464 + - -1.5734842915 + - -0.0001449176 + - - 1.84167486 + - 1.5399776045 + - -0.000344307 + - - -0.5525236123 + - -1.077895226 + - -0.8914184068 + - - -0.5536225785 + - -1.0766108574 + - 0.8941921165 + - - -2.4804927114 + - 0.5565208378 + - 0.8908588818 + - - -2.4788165074 + - 0.5557140088 + - -0.8930858737 + - - -2.9072603144 + - -0.9308038787 + - -0.0009148255 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl bromide.yml b/input/reference_sets/main/Ethyl bromide.yml index 23f4b2a921..0b39a97717 100644 --- a/input/reference_sets/main/Ethyl bromide.yml +++ b/input/reference_sets/main/Ethyl bromide.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.163946564944784 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0909467696 + - -0.4084635776 + - 9.0671e-06 + - - 1.0427636986 + - 0.6960336773 + - 1.12162e-05 + - - -0.8021803664 + - -0.066853774 + - 4.724e-07 + - - 1.9937430381 + - -1.0420385171 + - -0.8911989819 + - - 3.0954414993 + - 0.0460952626 + - -0.0004204915 + - - 1.9942383973 + - -1.041657785 + - 0.891547622 + - - 1.0953509218 + - 1.3260914573 + - 0.8950058508 + - - 1.0952761605 + - 1.3259710742 + - -0.8950722321 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 c830a9a46f..9566310dfa 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -83.57374136667384 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.6877324538 + - 0.0106750229 + - -0.6593090519 + - - 1.5866045286 + - 0.9031115453 + - -0.0985177595 + - - 0.8951086725 + - 0.2263620228 + - 1.0074685134 + - - -0.4771361924 + - -0.6357044685 + - 0.607449304 + - - -0.2945996324 + - -1.3475809051 + - -0.6910622678 + - - -1.4056905925 + - 0.7826763612 + - 0.2471470117 + - - -2.4943258637 + - 0.5671593479 + - -0.6737016158 + - - 3.3765218918 + - -0.2982775932 + - 0.1391565967 + - - 2.2445112723 + - -0.8829657197 + - -1.1145847121 + - - 3.2616526216 + - 0.5558217162 + - -1.4242584586 + - - 0.8546601009 + - 1.1844869667 + - -0.8681606711 + - - 1.9834592131 + - 1.8197910246 + - 0.356366876 + - - -2.1625860243 + - 0.020178479 + - -1.567651457 + - - -2.8338904121 + - 1.5704823565 + - -0.9612030452 + - - -3.3287638783 + - 0.0244189377 + - -0.198109488 + 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -111,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -111.6088792150208 + value: -111.60887921502078 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 829894c361..dc53e3dbaf 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.535841371483136 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4728832968 + - 0.2080720056 + - 0.7160213271 + - - 1.5223379752 + - 0.8605598202 + - -0.2985113646 + - - 0.6501279675 + - -0.148593029 + - -1.0660567941 + - - -0.4667287092 + - -1.1840414847 + - -0.0256243204 + - - -1.4828586338 + - 0.1109462256 + - 0.8041437495 + - - -2.2620063187 + - 1.0218554508 + - -0.1532837156 + - - 1.9059495477 + - -0.3605053167 + - 1.4662180255 + - - 3.0794751627 + - 0.9658233827 + - 1.2334742378 + - - 3.1565495987 + - -0.4922855025 + - 0.2115688077 + - - 2.1039866936 + - 1.4305612501 + - -1.0435059253 + - - 0.8752133035 + - 1.5934702082 + - 0.2094118703 + - - 0.0500053509 + - 0.3619092505 + - -1.8337048387 + - - 1.2873779017 + - -0.8823966986 + - -1.5838513497 + - - -2.1737993098 + - -0.4611600309 + - 1.440761452 + - - -0.8407995361 + - 0.7033651793 + - 1.4729447155 + - - -2.9000626541 + - 1.7155794159 + - 0.4169711042 + - - -1.5804505143 + - 1.6248295956 + - -0.7701063902 + - - -2.8986919205 + - 0.4284301825 + - -0.8240717954 + 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index cd4e4be06a..6092b4559e 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.929645251763915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6964245191 + - 0.0002557893 + - -0.0014320852 + - - 0.7975389989 + - 1.00965e-05 + - -0.0211239954 + - - -1.1121347937 + - -0.8847846286 + - -0.5095147332 + - - -1.1117287565 + - 0.9002099714 + - -0.4823819217 + - - -1.0982688701 + - -0.0161842432 + - 1.0335124459 + - - 1.3570950972 + - -0.9332468341 + - 0.0467512688 + - - 1.3583504442 + - 0.9324104196 + - 0.0469694236 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -64,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.834095677248488 + value: 28.83409567724848 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index 873eba12f3..b75437f0e8 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 77.64423081815013 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3318560239 + - -0.0071696272 + - -0.237222177 + - - 1.6449720633 + - 1.2093643178 + - -0.0991302767 + - - 0.2703073531 + - 1.2130421889 + - 0.1830686201 + - - -0.4404446954 + - 0.0068849491 + - 0.3359150599 + - - 0.2601359473 + - -1.2055629619 + - 0.1903747014 + - - 1.6342287963 + - -1.2165789036 + - -0.092625296 + - - -1.935275397 + - 0.0095058204 + - 0.5986174669 + - - -2.7528148749 + - -0.0066257007 + - -0.7122116081 + - - 3.401390988 + - -0.0133328675 + - -0.4528024741 + - - 2.1797184351 + - 2.1545670446 + - -0.2074765027 + - - -0.2607445624 + - 2.1618124179 + - 0.2918891609 + - - -0.2792027636 + - -2.1492985293 + - 0.3042315041 + - - 2.1593300426 + - -2.1679331095 + - -0.1960596006 + - - -2.2061988887 + - -0.8697373105 + - 1.2051403964 + - - -2.2079781511 + - 0.8997869258 + - 1.1876019802 + - - -2.5167318825 + - -0.9042883472 + - -1.3025685598 + - - -2.5139382861 + - 0.8733495217 + - -1.3273927593 + - - -3.8334362296 + - -0.0020862429 + - -0.5032820887 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index d5bbe942c0..162e81c4f8 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.850630570480817 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4592582801 + - -0.3490244151 + - 0.0783628406 + - - 1.3205017304 + - 0.6306640568 + - -0.2531089169 + - - -0.008923189 + - 0.2154508285 + - 0.3756969316 + - - -0.7075888337 + - -1.0820857272 + - -0.1409601052 + - - -2.0752533203 + - -0.3477042542 + - -0.017112709 + - - -1.3007553291 + - 1.0032574765 + - -0.0023387619 + - - 3.4039000176 + - -0.0472368092 + - -0.3981760127 + - - 2.211070102 + - -1.3635427334 + - -0.2698723843 + - - 2.6272253826 + - -0.4003048726 + - 1.1654331513 + - - 1.5870049689 + - 1.645982551 + - 0.0876280522 + - - 1.1893230627 + - 0.6902820818 + - -1.3476132236 + - - 0.0957078727 + - 0.1687123737 + - 1.4729254098 + - - -0.5670371108 + - -2.0095747517 + - 0.4319278838 + - - -0.4436699947 + - -1.2712366399 + - -1.193468446 + - - -2.5538505478 + - -0.5485892296 + - 0.9523806937 + - - -2.8136656658 + - -0.5057051155 + - -0.8157434965 + - - -1.2149085578 + - 1.4288074394 + - -1.0141925373 + - - -1.6445355595 + - 1.7890579141 + - 0.6855352344 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index 4e7165a802..d0299bc035 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -72.16179241303827 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4344190095 + - -0.5812581314 + - -0.1887330496 + - - 0.7404249154 + - 0.5723479789 + - 0.2724427674 + - - -0.6872113619 + - 0.6111727475 + - -0.2696325514 + - - -1.3245697507 + - -0.5794289232 + - 0.2245893446 + - - 0.8162836222 + - -1.3214207682 + - -0.0271339074 + - - 1.296521767 + - 1.4514493509 + - -0.0839311898 + - - 0.6988297462 + - 0.6144316492 + - 1.3788869778 + - - -0.6518489644 + - 0.6188529844 + - -1.3744208617 + - - -1.2055320527 + - 1.526786589 + - 0.074713462 + - - -2.1523295098 + - -0.7057277269 + - -0.2718261365 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index 627069d3be..58e7070b19 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.704308205734524 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.67014712 + - 0.0 + - -0.0 + - - -0.67014712 + - -0.0 + - 0.0 + - - 1.24509868 + - 0.92867307 + - -0.0 + - - 1.24509868 + - -0.92867307 + - -0.0 + - - -1.24509868 + - 0.92867307 + - 0.0 + - - -1.24509868 + - -0.92867307 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -57,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.52273884091572 + value: 16.522738840915714 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index e826f035b6..fe5bbba1ac 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.07189998194968143 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4712185479 + - -0.5554733523 + - -0.252212461 + - - 0.7280941005 + - 0.5879074573 + - 0.2918933528 + - - -0.6878539569 + - 0.6046506563 + - -0.2998958337 + - - -1.4141347214 + - -0.6085434095 + - 0.1276917504 + - - 2.3363924914 + - -0.6882726522 + - 0.2769636325 + - - 0.8951087123 + - -1.3869365641 + - -0.0895625462 + - - 1.2420782794 + - 1.5211263209 + - 0.0087263436 + - - 0.6346980439 + - 0.5981628379 + - 1.4023883803 + - - -0.6020307344 + - 0.5775392229 + - -1.3965250973 + - - -1.1866503676 + - 1.5565266469 + - -0.0242257129 + - - -1.6586415586 + - -0.512428433 + - 1.1176651231 + - - -2.3019825136 + - -0.6729487287 + - -0.3757702639 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index 2d44130ebb..df3862265e 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 92.08112241438599 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8452492181 + - 0.1498360282 + - 7.5697e-06 + - - -0.6141979809 + - -0.0258656384 + - 8.5057e-06 + - - 1.691766806 + - -0.5355445158 + - 4.09466e-05 + - - -0.9724187228 + - -0.5803290557 + - -0.8918499541 + - - -1.1326478985 + - 0.9490722831 + - -0.0019743766 + - - -0.9730076074 + - -0.5770210503 + - 0.8936869318 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -58,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.77227924353022 + value: 84.77227924353019 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index e54eef30a7..3f94dc1c20 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 132.9797580050345 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.94963639 + - -4.368e-07 + - -0.0327887241 + - - 0.5064156326 + - 6.697e-07 + - -0.0238179861 + - - 0.6044798343 + - -2.91959e-05 + - 1.0956746228 + - - 1.0274308022 + - -0.9136973155 + - -0.3780404417 + - - 1.0274139079 + - 0.913725114 + - -0.3779939202 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 d01f0911c0..5c27a032ff 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.033928918306437 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2763092139 + - -0.137072778 + - -0.0 + - - 0.0077865573 + - 0.0344220424 + - 0.0 + - - -1.2283362986 + - 0.0096608285 + - 0.0 + - - 2.1221157612 + - 0.5386177857 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index dee46c7db2..f46bc8f1d4 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.45208242083245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.427e-07 + - 1.10659e-05 + - 1.3062575873 + - - 4.22e-08 + - -3.1828e-05 + - 0.0964687773 + - - 3.05e-08 + - 1.13216e-05 + - -1.1991118127 + - - 9.291e-07 + - 2.26783e-05 + - 2.3756481273 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -45,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.978244891346446 + value: 29.97824489134644 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index b26f2eb078..e2d3bed5b4 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.648228821918764 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8472668613 + - -0.0004989134 + - -0.0 + - - 1.1432268594 + - 1.2151834903 + - 0.0 + - - -0.2603548362 + - 1.224465102 + - 0.0 + - - -0.9352479339 + - 0.0004301512 + - 0.0 + - - -0.2612811867 + - -1.223911534 + - -0.0 + - - 1.1421659059 + - -1.215525308 + - -0.0 + - - -2.2994797425 + - 0.0001516864 + - -0.0 + - - 2.9376533637 + - -0.0016037532 + - -0.0 + - - 1.6841518002 + - 2.1623646025 + - 0.0 + - - -0.831102512 + - 2.1521538745 + - 0.0 + - - -0.8321476513 + - -2.1516915518 + - -0.0 + - - 1.6821086635 + - -2.163446279 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index 25669c2e35..a675efa34e 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.041570173423658 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2402935524 + - -0.1684054849 + - 0.0 + - - -0.2550048108 + - 0.5094458938 + - -0.0 + - - -1.1403254356 + - -0.3199897232 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index eae0f82246..f79d91ec69 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.50162962982586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1990121915 + - -0.2270769258 + - 5.558e-06 + - - -0.1063751018 + - 0.5541214158 + - 9.153e-06 + - - -1.1952071443 + - -0.3420001359 + - -1.7616e-06 + - - 2.0547927929 + - 0.4652188846 + - -3.95804e-05 + - - 1.2657074343 + - -0.8647296066 + - -0.8923615392 + - - 1.2657654006 + - -0.864763957 + - 0.8923457504 + - - -0.1926157217 + - 1.1900197814 + - 0.8958360137 + - - -0.1926081456 + - 1.1899891811 + - -0.8958530565 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index c40b7d917b..464df29533 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -159.2953835829264 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.43417e-05 + - -2.91529e-05 + - 0.3410626814 + - - 1.0989530781 + - -0.6449826633 + - -0.1290176459 + - - 0.0091710891 + - 1.2740568339 + - -0.1290620876 + - - -1.1081307633 + - -0.6290965099 + - -0.1290181493 + - - -2.6685e-05 + - 0.0003759705 + - 1.4375048578 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -51,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -169.3837810046248 + value: -169.38378100462475 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index 65de9d5f24..b192a63082 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.89853573380409 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1208097326 + - -0.1242404598 + - -0.0 + - - -0.1302515581 + - 0.4120676142 + - 0.0 + - - -1.1632222805 + - -0.1692801934 + - -0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index 55aa36cc6a..a3104c8c1d 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.40956800048253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7159775162 + - 0.1910227272 + - -0.0 + - - -0.6018337655 + - -0.0299180386 + - 0.0 + - - 1.1206387926 + - -0.876874016 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index 52e7b5cc85..7e3d10db3e 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 67.2182256252528 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.783922176 + - - 0.0 + - 0.0 + - -0.522614784 + isotopes: + - 12 + - 19 + symbols: + - C + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -34,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.97740955214791 + value: 58.9774095521479 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index e674b4c9b8..66be1ce8b5 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.648984148109744 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7306570906 + - - 0.0 + - 0.0 + - -0.6494729694 + isotopes: + - 16 + - 19 + symbols: + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -34,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.830812291760804 + value: 23.8308122917608 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formaldehyde cation.yml b/input/reference_sets/main/Formaldehyde cation.yml index 35b6163006..6a11a891d4 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 224.16607269844837 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5313174687 + - - 0.0 + - 0.0 + - -0.6734602512 + - - 0.97084812 + - 0.0 + - 1.0998885988 + - - -0.97084812 + - 0.0 + - 1.0998885988 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - 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: 224.86923183634156 + value: 224.8692318363415 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index c7ee306ec2..0c01e39dbe 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.42632488694837 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5312942438 + - - 0.0 + - 0.0 + - -0.6816964963 + - - 0.94281656 + - 0.0 + - 1.1329032538 + - - -0.94281656 + - 0.0 + - 1.1329032538 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -45,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.51773189591874 + value: -22.517731895918732 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index cc80d18e7a..ba4fea4b35 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -82.80904968256618 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3119964174 + - - -1.14961498 + - -0.0 + - -0.2092860426 + - - 1.14961498 + - 0.0 + - -0.2092860426 + - - 0.0 + - 0.0 + - 1.4765981774 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 e73f0e8764..5064b8b57f 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -78.33118007613207 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1351991058 + - -0.4009947706 + - -0.0 + - - -1.1496917308 + - 0.2615743478 + - 0.0 + - - 1.1302403258 + - 0.0931893081 + - -0.0 + - - -0.0777412002 + - -1.5052592642 + - -0.0 + - - 1.0445470752 + - 1.0731186401 + - 0.0 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 b46b3ad445..1bdb1c46ac 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.073956723199714 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5928450505 + - 0.2413412963 + - -0.0 + - - -0.6123055157 + - -0.0693502641 + - -0.0 + - - 1.3413738222 + - -0.8932456651 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 8343e5eda5..e30a8067f3 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.32632947386967 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6904341443 + - -0.4239605819 + - -0.0 + - - 1.6101382766 + - 0.3363759049 + - 0.0 + - - -1.0452032467 + - 0.0810715156 + - -0.0 + - - 0.7447441155 + - -1.5254595142 + - -0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 7e912efd22..8e359d3511 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -83.1903482617071 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1095878156 + - -0.1960945511 + - -0.0 + - - -0.1336586926 + - 0.3791469342 + - 0.0 + - - -1.1468488915 + - -0.2481141612 + - 0.0 + - - -0.0095470532 + - 1.4748826443 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index e73f482d36..b20ac6baf7 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.582726663777283 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5706556327 + - -0.1764073261 + - 0.0 + - - 1.3682142979 + - 0.6293279187 + - -0.0 + - - -0.5990185118 + - 0.0536395048 + - -0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -40,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.378086038445238 + value: 13.378086038445234 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index 3e4ce7f0c9..f6b3c387b9 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.129927889839696 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -8.40541e-05 + - -0.2215848678 + - -0.0 + - - -1.1796364675 + - 0.1688475809 + - -0.0 + - - 1.179680948 + - 0.1688509604 + - 0.0 + - - 0.000148481 + - -1.3720791226 + - -0.0 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 bedd25737d..92d8ea966a 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.39992174850649 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0954628799 + - 0.1230731327 + - 0.0 + - - -0.2346057265 + - -0.0236767337 + - -0.0 + - - -1.4289827791 + - -0.0041566981 + - -0.0 + - - 1.4524337211 + - -0.793907737 + - -0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 8fb0890f6b..0ef2ccdded 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 110.9940825332852 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.113756518 + - 0.0006152075 + - -0.0 + - - 0.7597300648 + - 0.0026524783 + - -0.0 + - - -0.1258369514 + - 1.1852647958 + - -0.0 + - - -1.4141544912 + - 0.737531659 + - -0.0 + - - -1.411257695 + - -0.7415003635 + - 0.0 + - - -0.1211964386 + - -1.1828416808 + - 0.0 + - - 2.6850509838 + - 0.930566476 + - -0.0 + - - 2.6790876513 + - -0.933436777 + - 0.0 + - - 0.221879019 + - 2.2153435404 + - -0.0 + - - -2.3151869054 + - 1.3491643171 + - -0.0 + - - -2.3079149917 + - -1.3600379649 + - 0.0 + - - 0.2308382029 + - -2.2119321696 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -93,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 68.24995170995508 + value: 68.24995170995506 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index 9cdf5a297c..8e0ca4dda5 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.63491464515967 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0173689063 + - -1.1690968082 + - -0.0 + - - -1.09433666 + - -0.3657151866 + - -0.0 + - - -0.7334224522 + - 0.955919491 + - -0.0 + - - 0.7046945378 + - 0.9771822481 + - 0.0 + - - 1.1059488974 + - -0.3332561359 + - 0.0 + - - -2.0466659621 + - -0.8836215041 + - -0.0 + - - -1.4072269032 + - 1.8074590091 + - -0.0 + - - 1.3475507115 + - 1.8513352469 + - 0.0 + - - 2.0700849653 + - -0.8271807858 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index f23eddcd41..8395a8a0b0 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.011691589874786 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7406016666 + - -0.1681473019 + - -0.0 + - - 0.6603548982 + - 0.3915768618 + - 0.0 + - - -0.660407794 + - -0.3917409387 + - -0.0 + - - -1.740489349 + - 0.1682985 + - 0.0 + - - 0.526661505 + - 1.5000834982 + - 0.0 + - - -0.5272426705 + - -1.5003086212 + - -0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index c4e1f220a8..d75fd2f333 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.169507999670081 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7122712769 + - -0.1026120429 + - -0.0803368264 + - - 0.712270765 + - 0.1025875543 + - -0.0803711071 + - - -1.133651213 + - 0.8060594213 + - -0.2848749713 + - - -1.0599545817 + - -0.3793941302 + - 0.8472908032 + - - 1.0599743817 + - 0.3796603398 + - 0.8471711764 + - - 1.1336349961 + - -0.8061542111 + - -0.2846314737 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index 19156f1097..7556c132bc 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.939486009952038 + value: 22.93948600995203 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index 26920184fd..e9c49647c2 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.914625883638834 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6000127514 + - -0.0260251706 + - 0.0887323474 + - - -0.7448191339 + - 0.1513328985 + - -0.0301495977 + - - 1.0412900681 + - -0.8845623064 + - -0.2626775202 + - - 1.1173749405 + - 0.8079428153 + - -0.1879115675 + - - -1.1450203307 + - -0.8005346045 + - 0.04050984 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 ad5b52a2e6..2cebdbec85 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.29028114145172 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.126732126 + - -0.1429943951 + - 0.0 + - - -0.1040810836 + - 0.0249053386 + - -0.0 + - - -1.2531361845 + - 0.0093548077 + - 0.0 + - - 1.6133959946 + - 0.7611397414 + - -0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen bromide.yml b/input/reference_sets/main/Hydrogen bromide.yml index cba36b76fb..f36c59af75 100644 --- a/input/reference_sets/main/Hydrogen bromide.yml +++ b/input/reference_sets/main/Hydrogen bromide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.646502262745354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0398413072 + - - 0.0 + - 0.0 + - -1.3944457528 + isotopes: + - 79 + - 1 + symbols: + - Br + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -86,7 +110,7 @@ reference_data: uncertainty: 0.2 uncertainty_type: +|- units: kJ/mol - value: 362.40000000000003 + value: 362.4000000000001 class: ReferenceDataEntry xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index 6d0aca1736..38aa354eed 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.837405300021196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0716881972 + - - 0.0 + - 0.0 + - -1.2186993528 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -33,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.350782837422287 + value: -22.35078283742228 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index 50dede869b..00a38b3cf3 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.48303591762731 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 2.563e-06 + - -0.5063366807 + - - 0.0 + - -1.0538e-06 + - 0.6599355493 + - - 1.0e-10 + - -8.0014e-06 + - -1.5815287607 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 8410d401df..b5b60b4a80 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.59669351430824 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.094401588 + - - 0.0 + - 0.0 + - -0.849614292 + isotopes: + - 19 + - 1 + symbols: + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 a49819be93..57c59229c4 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.81251863981068 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -8.68302e-05 + - 0.7490190642 + - - 0.0 + - 0.000162098 + - -0.4360155776 + - - -0.0 + - -0.000613705 + - -1.442005342 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 e22e8fd0bb..fd55a86d5a 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.823283854367574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7281708379 + - -0.11544809 + - -0.0580421556 + - - 0.7281708379 + - 0.11544809 + - -0.0580421556 + - - -1.0101257718 + - 0.6657858635 + - 0.4643372444 + - - 1.0101257718 + - -0.6657858635 + - 0.4643372444 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -45,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.49032123660261 + value: -27.490321236602604 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index 92cc33ff19..9b67269fbb 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.3213319657590885 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1041588567 + - - -0.97585495 + - -0.0 + - -0.8332708533 + - - 0.97585495 + - 0.0 + - -0.8332708533 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 079e980e3f..312c846e49 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.656874654370245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1104451889 + - - 0.0 + - 0.0 + - -0.8835615111 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -33,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.942206476404477 + value: -14.942206476404474 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index df8141ba75..c509228609 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.57201274614676 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1299911095 + - -0.0198956682 + - -0.0 + - - -0.132587187 + - 0.4301860369 + - -0.0 + - - -1.1701199047 + - -0.176365155 + - 0.0 + - - 1.1165534834 + - -1.0110296357 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index d91b6daa98..da7aab5883 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.989329495817094 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1100786022 + - - 0.0 + - 0.0 + - -0.8806288178 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index 14ac4faa93..edfbfe6c1a 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.069783202128278 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6978196251 + - -0.0001739725 + - -0.1595559014 + - - 0.7323464819 + - 0.000176369 + - 0.1419030384 + - - -1.0418376073 + - -0.8123950488 + - 0.3704683795 + - - -1.0418640673 + - 0.8131606869 + - 0.3687411813 + - - 1.1096671953 + - -0.0009587821 + - -0.7575425582 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index 5dec79d211..c7082dfd7a 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.432094842816819 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6900418773 + - -0.0291729581 + - 0.0773865002 + - - -0.676169416 + - 0.1254716235 + - -0.0290904999 + - - 1.225913709 + - 0.8997911288 + - -0.1097595564 + - - 1.1405608493 + - -0.9832277247 + - -0.2131000515 + - - -1.0973704942 + - -0.7452986435 + - 0.0912646057 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index a244e52d6d..a95609efe9 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.45314242337266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7183230676 + - 0.229350388 + - -0.0 + - - -0.5553085945 + - -0.1572210336 + - 0.0 + - - 1.2446467252 + - -0.7716247848 + - -0.0 + - - -1.1121163748 + - 0.6532907255 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - 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: 30.028931575964613 + value: 30.028931575964606 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index 183d0946e9..6bfa5c13c6 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 171.82526390252195 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6316797227 + - -0.0337858735 + - -0.0 + - - -0.6180231136 + - 0.1312426917 + - 0.0 + - - 1.092601104 + - -1.0311670668 + - 0.0 + - - 1.2242692434 + - 0.8870732711 + - -0.0 + - - -1.1627637746 + - -0.703132497 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -51,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 170.89509887086538 + value: 170.89509887086533 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index c83fa24a4c..52d139a2cf 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 152.2019728673583 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1164547212 + - -0.1146522049 + - 0.0 + - - -0.107687582 + - 0.0191111465 + - -0.0 + - - -1.2495418779 + - 0.0142145468 + - -0.0 + - - 1.710822746 + - 0.6888343854 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypobromite.yml b/input/reference_sets/main/Hypobromite.yml index 7e9927e603..88198975b5 100644 --- a/input/reference_sets/main/Hypobromite.yml +++ b/input/reference_sets/main/Hypobromite.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 O u0 p3 c-1 {1,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.126213805144758 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3467473153 + - - 0.0 + - 0.0 + - -1.5170195047 + isotopes: + - 79 + - 16 + symbols: + - Br + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypobromous acid.yml b/input/reference_sets/main/Hypobromous acid.yml index 488ce7cbe4..2da18ebb97 100644 --- a/input/reference_sets/main/Hypobromous acid.yml +++ b/input/reference_sets/main/Hypobromous 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.353338878920589 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.478936665 + - 0.1183335421 + - -0.0 + - - -0.3880609879 + - -0.0034361844 + - 0.0 + - - 1.7506412563 + - -0.8264018835 + - 0.0 + isotopes: + - 16 + - 79 + - 1 + symbols: + - O + - Br + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 487d7a6980..aeab1653b8 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.470548417289514 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1213721499 + - 0.1193587441 + - -0.0 + - - -0.6097259043 + - -0.0076511488 + - 0.0 + - - 1.3943631728 + - -0.8248004225 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 6fef3dce91..f373533fbb 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.980714429043108 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7159245036 + - 0.1203276547 + - 0.0 + - - -0.7388672266 + - -0.013294088 + - 0.0 + - - 0.9224090108 + - -0.842974446 + - -0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index 5ea4ac4548..3188b7619b 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.834103401946498 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.8231691335 + - - 0.0 + - 0.0 + - -0.7317058965 + isotopes: + - 16 + - 19 + symbols: + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -33,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.23558152350075 + value: -18.23558152350074 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index e3d973b6ad..281dfa52bd 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 80.0433850581842 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1322453638 + - - 0.0 + - 0.0 + - -0.9257175462 + isotopes: + - 14 + - 1 + symbols: + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index b7f048edca..eeeac95758 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.64444888696531 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6410514157 + - 0.1233848232 + - -0.0 + - - -0.5935676246 + - 0.1014954966 + - 0.0 + - - 1.4255823562 + - -0.6581175099 + - 0.0 + - - -1.1169174783 + - -0.7926599053 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index 22a898d1b7..6225e462e7 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.857030916816854 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2765187273 + - -0.6855436627 + - 3.6453e-06 + - - 0.0001085946 + - 0.1271032209 + - 4.15402e-05 + - - 0.0009265147 + - 1.4727221858 + - 1.04144e-05 + - - -1.2773263009 + - -0.684075011 + - -4.3374e-06 + - - 1.3174567241 + - -1.3454152883 + - -0.8833788097 + - - 1.3190473464 + - -1.3429014962 + - 0.8851980178 + - - 2.1726936472 + - -0.0493974216 + - -0.0017234112 + - - -0.9293876693 + - 2.0448926533 + - 0.0001727887 + - - 0.9318008183 + - 2.0438949144 + - -0.0002582031 + - - -2.172850489 + - -0.0469494894 + - 0.0016689748 + - - -1.3207883688 + - -1.3413226335 + - -0.8852560852 + - - -1.3193372229 + - -1.3440416367 + - 0.8832691535 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index 8bb041ad58..1fc390dfe5 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.917448970563736 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1731503271 + - -0.1276488731 + - 0.0 + - - -0.0426348454 + - 0.0292369025 + - -0.0 + - - -1.2251127909 + - 0.0109515303 + - 0.0 + - - 1.84465911 + - 0.6305084541 + - -0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - 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 99ee3689f1..625ddaa29f 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.498938326476306 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6432812154 + - -1.4100559792 + - 0.0001649272 + - - -0.5169187718 + - 0.0992541566 + - 6.5034e-05 + - - -1.6094931542 + - 0.9003573638 + - -0.000232043 + - - 0.8280361776 + - 0.6907465945 + - 0.0003146966 + - - 1.991828461 + - 0.0051185319 + - -0.0002557788 + - - -1.6956898318 + - -1.7239579721 + - -0.0003215648 + - - -0.1518513899 + - -1.8443333846 + - -0.8849227526 + - - -0.15266478 + - -1.844130238 + - 0.8858091645 + - - -2.6203383691 + - 0.4892812862 + - -0.0005514047 + - - -1.5187727966 + - 1.988819838 + - -0.0002344364 + - - 0.8627160842 + - 1.7851458913 + - 0.0009884522 + - - 2.0234978725 + - -1.0854825471 + - -0.0010976199 + - - 2.9520742279 + - 0.522133121 + - -1.08542e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index c62a688390..cb6cf01a81 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.957951838290164 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.2211310782 + - - 0.0 + - 0.0 + - -0.1013445618 + - - 0.0 + - 0.0 + - -1.2805396418 + - - 0.94325267 + - 0.0 + - 1.7627990182 + - - -0.94325267 + - 0.0 + - 1.7627990182 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index e2899f5bd1..ad834f68ac 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 90.94229053024156 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2090039943 + - -0.6027407613 + - -0.0 + - - 1.2265469046 + - 0.0297316915 + - 0.0 + - - -7.6204e-06 + - 0.8465802307 + - 0.0 + - - -1.2264298314 + - 0.0295511528 + - -0.0 + - - -2.209051389 + - -0.6026746192 + - -0.0 + - - -0.000162477 + - 1.5013646068 + - -0.88729915 + - - -0.000162477 + - 1.5013646068 + - 0.88729915 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -63,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.16873917495002 + value: 71.16873917494999 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index 2df8c49611..4132480d59 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.453250761561494 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.36926386 + - -0.0 + - 0.9925170814 + - - 1.1937355 + - 0.0 + - 0.3068177814 + - - 1.22255801 + - 0.0 + - -1.0911381986 + - - 0.0 + - 0.0 + - -1.7811392686 + - - -1.22255801 + - 0.0 + - -1.0911381986 + - - -1.1937355 + - -0.0 + - 0.3068177814 + - - -2.36926386 + - -0.0 + - 0.9925170814 + - - -0.0 + - -0.0 + - 1.0345536914 + - - 2.17834284 + - 0.0 + - -1.6122856986 + - - 0.0 + - 0.0 + - -2.8715050886 + - - -2.17834284 + - 0.0 + - -1.6122856986 + - - -0.0 + - -0.0 + - 2.1221274914 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index c40cdf5b5c..b0e48d5e6b 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.086506446247743 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.5881e-06 + - -1.46227e-05 + - -6.8731e-06 + - - -0.7872684683 + - -0.5222268621 + - 0.5590990835 + - - 0.7236222763 + - -0.7313235592 + - -0.3828965315 + - - -0.4486356115 + - 0.545476363 + - -0.8403089048 + - - 0.5122973322 + - 0.7081617946 + - 0.6641475916 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 20d1fdbe38..d8c893def2 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.8758333618975294 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.168092143 + - -0.0182137533 + - 1.26762e-05 + - - -0.6708480251 + - 0.086977074 + - 6.2116e-06 + - - 1.5409419751 + - -0.5237353027 + - 0.9008727667 + - - 1.5406933965 + - -0.5253415281 + - -0.9000317672 + - - 1.5375776574 + - 1.0153362633 + - -0.0010077945 + - - -0.8941974845 + - -1.2486100963 + - -8.6484e-06 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 6681f6ef29..2045435f09 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.37422197102515 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 9.9693e-06 + - -2.46037e-05 + - 0.1661054459 + - - 0.8896515874 + - -0.4841395259 + - -0.3322512697 + - - -0.0255163105 + - 1.0125856216 + - -0.3321619941 + - - -0.8641950929 + - -0.5282984735 + - -0.3322194115 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index 0c4e7f1e5b..2848bdbcb6 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.739884391509143 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.589823034 + - -0.0289790327 + - -0.0 + - - -0.6748293881 + - 0.1534138615 + - 0.0 + - - 1.240566134 + - 0.8570201412 + - 0.0 + - - 1.1118488939 + - -1.0034976946 + - -0.0 + - - -1.1675475151 + - -0.7535452811 + - -0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index d92c0ce44e..6f18120d13 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.996780990747276 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6641770609 + - -0.0192831624 + - 1.8026e-06 + - - -0.7536380341 + - 0.1224541312 + - 6.7168e-06 + - - 1.0486538154 + - -0.5429350196 + - 0.8971519584 + - - 1.0799038678 + - 0.9974739206 + - -0.0005919536 + - - 1.0485030798 + - -0.5439076537 + - -0.8966317294 + - - -1.1330188557 + - -0.7745653227 + - 7.1746e-06 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index 7f48c08a31..ab1490919d 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.655965622342118 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5180212846 + - 4.46582e-05 + - -5.25617e-05 + - - 0.7909109021 + - -1.86381e-05 + - 2.46286e-05 + - - -1.0731870472 + - -0.1462494972 + - 1.0278879562 + - - -1.0730422994 + - -0.8173050151 + - -0.64047395 + - - -1.0729301623 + - 0.9634356674 + - -0.3872956644 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index 68bf7217a9..b8fa515cf2 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.147909175348803 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5709962483 + - 3.7399e-06 + - -0.0156674627 + - - 0.794301443 + - 1.7991e-06 + - -0.0086564974 + - - -1.0292282998 + - -0.915308217 + - -0.4502075005 + - - -0.8699688617 + - -0.0001799701 + - 1.0633917886 + - - -1.0292368926 + - 0.9154513549 + - -0.449927533 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -52,7 +91,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.694658866969027 + value: 3.694658866969026 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index 003a7353cc..7863af9413 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.862018075816641 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1739886973 + - -0.6504603282 + - 0.0992943372 + - - 1.2567351776 + - 0.0625060116 + - -0.038750171 + - - 0.0652337105 + - 0.93484005 + - -0.2092934053 + - - -1.0890277509 + - 0.4397537221 + - 0.4375824861 + - - -1.5772744465 + - -0.7775903399 + - -0.1366367817 + - - -0.0955200905 + - 1.0767996368 + - -1.2966526833 + - - 0.2797201775 + - 1.9172855877 + - 0.2356800054 + - - -1.8062471144 + - -0.6515298812 + - -1.2111725284 + - - -2.498277735 + - -1.0228045184 + - 0.4055207239 + - - -0.8535407609 + - -1.6030926348 + - -0.0210136187 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl bromide.yml b/input/reference_sets/main/Methyl bromide.yml index 9d2c120641..a4a213867b 100644 --- a/input/reference_sets/main/Methyl bromide.yml +++ b/input/reference_sets/main/Methyl bromide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.526958683798917 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.543715617 + - 1.02312e-05 + - -0.0003328285 + - - 0.4259426575 + - 3.5969e-06 + - -4.82771e-05 + - - -1.8832084388 + - -0.8992433029 + - -0.5241660165 + - - -1.8835239267 + - 0.9051793798 + - -0.51368278 + - - -1.878966946 + - -0.0061233568 + - 1.0415354656 + isotopes: + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - Br + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -51,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.427657872587046 + value: -10.427657872587043 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index a94f03e729..c6536b4a3c 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.20368636123625 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6383248273 + - -2.46945e-05 + - 4.239e-07 + - - 0.7602008046 + - 8.2226e-06 + - -5.307e-07 + - - -1.0039812848 + - 0.5164469891 + - -0.9015335126 + - - -1.0039037414 + - -1.0391272666 + - 0.0036414703 + - - -1.0039732514 + - 0.5227544407 + - 0.8978942746 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 cbc8142a76..a63404d025 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -72.63744824592429 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3715932739 + - -0.4117598973 + - -3.1822e-06 + - - 0.486598806 + - 0.7391013026 + - 4.1037e-06 + - - -0.8334325488 + - 0.4380676315 + - 1.09784e-05 + - - -1.3131827821 + - -0.6762129125 + - -5.6791e-06 + - - 1.199813149 + - -1.0263708111 + - -0.8932232015 + - - 2.3844371751 + - 0.0027814396 + - -0.0010565942 + - - 1.2012246167 + - -1.0252593508 + - 0.8942594214 + - - -1.4017674825 + - 1.3878951953 + - -1.38e-05 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -69,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -80.77892671322046 + value: -80.77892671322043 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index f17962ffc0..db39804713 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.885223148692365 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1248157169 + - -0.2367391349 + - -0.0141549756 + - - -0.0078407765 + - 0.6248695173 + - 0.0074398993 + - - -1.1844021818 + - -0.2604769505 + - 0.1122368324 + - - 1.9870487072 + - 0.4477605753 + - -0.0396945113 + - - 1.138855844 + - -0.8806750061 + - -0.9118246195 + - - 1.1776426931 + - -0.8639940772 + - 0.8901748261 + - - -1.5144978795 + - -0.1977972172 + - -0.8111396952 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -63,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.27215397564982 + value: -26.272153975649815 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index ae8182c7c5..512a8c5c4b 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.13184123874848 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4734328042 + - -1.2606739075 + - -2.78212e-05 + - - -0.6385106531 + - -0.0561548794 + - 5.44294e-05 + - - -1.647317883 + - 0.6067648141 + - -3.0498e-06 + - - 0.5686588292 + - 0.7792339341 + - -3.48565e-05 + - - 1.7727455143 + - -0.0113641866 + - 1.56803e-05 + - - 1.8393143775 + - -0.6404240224 + - 0.8980625044 + - - 1.8389968163 + - -0.6410379792 + - -0.8976172671 + - - 2.5715251554 + - 0.7401325509 + - -0.000394505 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index 9304f06927..0bad44a4b5 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.157381063580385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6557715828 + - -0.1508071742 + - -0.0001430117 + - - 0.4011700315 + - 0.5423683462 + - 0.0001856917 + - - -0.7154310148 + - -0.4543265582 + - 0.0002635698 + - - -1.7593369373 + - 0.0897574524 + - -0.0002255008 + - - 2.2228971965 + - 0.1342331433 + - -0.8988185649 + - - 1.4925151287 + - -1.2403368238 + - -0.0001171021 + - - 2.2233105277 + - 0.1342262446 + - 0.8982672208 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 64594a1df0..af66a114f3 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.829918300877004 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9765730926 + - -0.7411002791 + - -0.1387840223 + - - 1.3373740921 + - 0.6065689794 + - 0.2338560922 + - - -0.1044992284 + - 0.7280607327 + - -0.2615580165 + - - -0.8846069387 + - -0.2850420262 + - 0.3681494974 + - - -2.2314529241 + - -0.2800673628 + - -0.071904411 + - - 1.3845029096 + - -1.5674083078 + - 0.2761556388 + - - 2.0125444413 + - -0.8653297918 + - -1.2325878928 + - - 3.0038780719 + - -0.815622298 + - 0.2468260277 + - - 1.3412354676 + - 0.7375633108 + - 1.3272641276 + - - 1.9182355983 + - 1.4390323128 + - -0.1952719755 + - - -0.5141985161 + - 1.7316039705 + - -0.0244271057 + - - -0.1378434183 + - 0.6095268765 + - -1.3652460369 + - - -2.7505855157 + - -1.0859498449 + - 0.4648841133 + - - -2.3119004621 + - -0.4650841309 + - -1.1617033042 + - - -2.7369832592 + - 0.6812316916 + - 0.1492525745 + 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index f88e18f5f8..3bb7a2e6c5 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.20009581720052 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.1183e-06 + - 4.51587e-05 + - 0.0 + - - 0.9509119415 + - 0.5286308422 + - 0.0 + - - -0.0174441624 + - -1.0877270966 + - -0.0 + - - -0.9334864892 + - 0.5588253023 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -106,7 +140,7 @@ reference_data: CCCBDB: atomization_energy: class: ScalarQuantity - uncertainty: 0.7000000000000001 + uncertainty: 0.7000000000000002 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 999f091478..357fae4ca9 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.45071558392715 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5882090166 + - -0.0114044983 + - -1.5146e-06 + - - -0.8130491167 + - 0.1404103944 + - 3.54351e-05 + - - 1.1353003195 + - -0.5418997351 + - -0.8921508636 + - - 1.0791402312 + - 1.0003888495 + - -0.0009052503 + - - 1.1356538309 + - -0.540535866 + - 0.8928652904 + - - -1.1880046644 + - -0.8323990195 + - -4.81341e-05 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index ed0d3640c4..1fa513cd16 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.72123384287437 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6279243072 + - -0.0111908152 + - 4.23593e-05 + - - -0.8085742302 + - 0.1536699355 + - 3.54869e-05 + - - 0.9831463078 + - -0.5841928454 + - -0.8833794393 + - - 1.1287206165 + - 0.9681594699 + - 0.0008854939 + - - 0.9834584438 + - -0.5861392732 + - 0.8820513701 + - - -1.2028516 + - -0.8063720084 + - -5.99883e-05 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 91696befce..67eaf8ed77 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.640582218287305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7072768388 + - 2.398e-07 + - 0.0177055583 + - - 0.756697905 + - 4.2849e-06 + - -0.1287454072 + - - -1.1184461394 + - 0.8852548933 + - -0.4906616806 + - - -1.0953078871 + - -0.0001211392 + - 1.0582491661 + - - -1.1184456087 + - -0.8851434111 + - -0.4908470775 + - - 1.1394849687 + - 0.8142045366 + - 0.3591407447 + - - 1.1394903642 + - -0.8142263131 + - 0.3591033476 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index dc3aad3bf5..b48acb3f56 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.350429559624917 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2356095647 + - 1.1583e-05 + - 0.0441906515 + - - -0.7597743557 + - 3.32908e-05 + - -0.367177778 + - - 0.0533443665 + - -1.1983034979 + - 0.1675635059 + - - 1.5347297228 + - -0.7838983088 + - -0.0329563607 + - - 1.5348198247 + - 0.7838881645 + - -0.0327302753 + - - 0.0533720732 + - 1.1984554027 + - 0.1673943362 + - - -2.7573511891 + - 0.8910407816 + - -0.337822543 + - - -2.3259740662 + - -0.0012712677 + - 1.1425186928 + - - -2.7577341351 + - -0.8899922712 + - -0.3397305487 + - - -0.6915613707 + - -0.0002581217 + - -1.4706153635 + - - -0.1681061607 + - -1.3194425143 + - 1.2419045328 + - - -0.2012320555 + - -2.1459605835 + - -0.330009068 + - - 2.1862761769 + - -1.2013231355 + - 0.7480062282 + - - 1.9065727577 + - -1.1637677119 + - -0.9962455237 + - - 1.9071935997 + - 1.1637969078 + - -0.9957715517 + - - 2.1861438141 + - 1.2007354093 + - 0.7486963647 + - - -0.1683322471 + - 1.3193208199 + - 1.2416739009 + - - -0.2011875247 + - 2.1460018811 + - -0.3303095981 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index 8becdf1026..dc38d37c70 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -102.6031302644781 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5054847523 + - - -1.12268926 + - -0.0 + - -0.2919697377 + - - 1.12268926 + - 0.0 + - -0.2919697377 + - - 0.0 + - -0.91850661 + - 1.1112733823 + - - -0.0 + - 0.91850661 + - 1.1112733823 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index 622108e068..6851e50b6f 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 97.63692853169846 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1042477475 + - - -1.00434322 + - -0.0 + - -0.3127432425 + - - 1.00434322 + - 0.0 + - -0.3127432425 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -40,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 94.78975519777264 + value: 94.7897551977726 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyleneamidogen anion.yml b/input/reference_sets/main/Methyleneamidogen anion.yml index d37c656319..bdeb7dcaf8 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.32585650139073 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4856520667 + - - 0.0 + - 0.0 + - -0.7607365333 + - - 0.93523478 + - 0.0 + - 1.2056216667 + - - -0.93523478 + - 0.0 + - 1.2056216667 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index 92b5420b98..1e2f0d28ad 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.17512709900866 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.507325656 + - - 0.0 + - 0.0 + - -0.747963844 + - - 0.9378835 + - 0.0 + - 1.095896486 + - - -0.9378835 + - 0.0 + - 1.095896486 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - 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: 56.67889443206027 + value: 56.678894432060254 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index a4f69a0d39..27ab8b8999 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 151.50481775694095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.16307988 + - - 0.0 + - 0.0 + - -0.97847928 + isotopes: + - 12 + - 1 + symbols: + - C + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index dfed67c6d0..77c1940709 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 261.67020481938795 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.25872e-05 + - -6.26449e-05 + - -0.0 + - - 0.0421621143 + - 1.0974323437 + - -0.0 + - - -0.9718011683 + - -0.5120543051 + - -0.0 + - - 0.9297145772 + - -0.5850021694 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 f303fd01fb..7bab097401 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.446769199927168 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0277857842 + - -0.2288677649 + - 2.494e-06 + - - -0.0446652437 + - 0.63633987 + - 6.7644e-06 + - - -1.2345890117 + - -0.2836430956 + - -3.3797e-06 + - - 1.0417438994 + - -0.9079895057 + - -0.8946127987 + - - 1.9837170346 + - 0.3675383998 + - -0.0001114603 + - - 1.0418584042 + - -0.9079164993 + - 0.8946822175 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -57,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.203957622449893 + value: -13.203957622449892 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index c81ad7a26e..5186f13733 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.5901166145241916 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1003011476 + - -0.1877586671 + - -4.329e-07 + - - -0.1565055318 + - 0.5576477773 + - 5.1955e-06 + - - -1.1919271339 + - -0.2850853428 + - -1.4177e-06 + - - 1.145513036 + - -0.8110757488 + - 0.9019979015 + - - 1.1451210495 + - -0.8116866 + - -0.9015906784 + - - 1.8950203543 + - 0.5688148753 + - -0.0004348481 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 08e4c6b786..4d98a66ae2 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.31039088386378 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7820013409 + - -0.3049884932 + - 0.1806469656 + - - -0.5168502289 + - 0.1673503202 + - -0.5108022454 + - - 1.0921381753 + - -0.5305992632 + - 0.0546797555 + - - 0.375576022 + - 1.1550437984 + - 0.1559716619 + - - -1.6198395441 + - -0.3801390117 + - 1.2646247679 + - - -2.6037607316 + - 0.405613526 + - -0.0077785792 + - - -2.0891576409 + - -1.2919456491 + - -0.1921317048 + - - -0.5905554796 + - 0.2460532101 + - -1.6003619957 + - - 0.8677370847 + - 1.9166795056 + - -0.4553150494 + - - 0.1010187934 + - 1.4888928779 + - 1.16118818 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index dd42642051..f36630d449 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.15045228042284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0465177116 + - 0.7224861076 + - -0.0 + - - -3.14068e-05 + - 0.0002254465 + - 0.0 + - - -1.1490665293 + - 0.5448553701 + - 0.0 + - - 0.1025762987 + - -1.2675387433 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 03665c9a9f..08ada2429b 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.8352185188873 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.192153522 + - 0.4845786237 + - -0.0 + - - -0.1638842441 + - -0.0321073935 + - 0.0 + - - -0.2622083308 + - -1.2468275967 + - -0.0 + - - -1.0021903182 + - 0.8332971634 + - 0.0 + - - 1.7251507247 + - -0.3436337687 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -51,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.75713275744168 + value: -32.75713275744167 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index 3516c9f0d3..37ff56beda 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.47369682642818 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6225521493 + - - 0.0 + - 0.0 + - -0.5447331307 + isotopes: + - 14 + - 16 + symbols: + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index 706cb583b2..301de56501 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 113.82882599713382 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6368284085 + - - 0.0 + - 0.0 + - -0.5458529215 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index dbd4def773..ba77579056 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.66365544634001 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4742980591 + - - -1.08824638 + - -0.0 + - -0.2075054009 + - - 1.08824638 + - 0.0 + - -0.2075054009 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index 021b52745b..6e65eb1395 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.32764603752997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3032880337 + - -1.0970443069 + - -6.6375e-06 + - - 1.7368761133 + - 4.10929e-05 + - 8.5694e-06 + - - 2.303686938 + - 1.0969437247 + - -4.3438e-06 + - - 0.2460702192 + - 0.0001789095 + - 4.7024e-06 + - - -0.4320664197 + - -1.2255858512 + - 3.1507e-06 + - - -1.8328808445 + - -1.2181243711 + - -5.275e-07 + - - -2.5335361649 + - -8.33368e-05 + - -3.0124e-06 + - - -1.8332420919 + - 1.2182286509 + - -1.6188e-06 + - - -0.4324039663 + - 1.2257081414 + - 2.4692e-06 + - - 0.1367165814 + - -2.1529728995 + - 3.8844e-06 + - - -2.3773516766 + - -2.1630646007 + - -7.066e-07 + - - -3.62444766 + - -0.0006714663 + - -6.1668e-06 + - - -2.3777824046 + - 2.1629539105 + - -4.7149e-06 + - - 0.1372882026 + - 2.1523392078 + - 4.5874e-06 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index bc252d7ac7..0d7ff81f03 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.926696927015406 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3289780035 + - - -1.1150506 + - -0.0 + - -0.1439278765 + - - 1.1150506 + - 0.0 + - -0.1439278765 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index 5393d48a13..2cd39feb13 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.156561621570706 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3337954786 + - 0.0005822138 + - -0.00260519 + - - 0.1808319079 + - -1.33607e-05 + - -0.0121895588 + - - 0.7337335313 + - 1.099634814 + - 0.0030655283 + - - 0.7325093611 + - -1.1002688404 + - 0.0030563058 + - - -1.6791849877 + - -0.9081941228 + - -0.5016990413 + - - -1.6351900152 + - -0.0019435176 + - 1.0512144593 + - - -1.67861862 + - 0.9118100932 + - -0.4975320392 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index dac01c221b..e72c0efd81 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 211.89380642857424 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 6.1e-09 + - -1.13562691 + - - 0.0 + - -1.39e-08 + - 0.0 + - - 0.0 + - 6.1e-09 + - 1.13562691 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index 7043010208..993df18713 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.457115404856116 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0573422094 + - 0.6624059409 + - -0.0 + - - -3.20082e-05 + - 0.0003165398 + - -0.0 + - - -1.1026623816 + - 0.5839129981 + - -0.0 + - - 0.0453481794 + - -1.2465959113 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 f9c4d1d01f..88f1624a59 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.0186824347021814 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1077284016 + - -0.0608370198 + - -0.0 + - - -0.8531171921 + - 0.5318095553 + - 0.0 + - - -1.6074453102 + - -0.3360546938 + - -0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index a8575251c1..d5b8a43061 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.664218808500888 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5648908694 + - 0.1630201758 + - -0.0 + - - -0.6294321697 + - -0.0430541552 + - -0.0 + - - 1.0812212714 + - -0.7967079888 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -39,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.5022953887461 + value: 26.50229538874609 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index 5bed964363..00ae3fab7e 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.64564162296448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1828543819 + - -0.5286694486 + - -0.0 + - - -1.0738780876 + - 0.2644641702 + - 0.0 + - - 1.1150196231 + - 0.0672032528 + - -0.0 + - - 0.9508483893 + - 1.0473467569 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -45,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.14922417004087 + value: -17.149224170040863 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index f46876ba8d..c4e8a9d29e 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.179681517144128 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -3.91825e-05 + - 1.2148678432 + - - -0.0 + - 7.67635e-05 + - 0.0697947131 + - - 0.0 + - -3.28833e-05 + - -1.1240797368 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index 2c17782b7c..e745f43323 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.048459151857441 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5423230785 + - -0.0583230976 + - -0.0 + - - 0.7379898466 + - 0.0145681688 + - 0.0 + - - -1.0538286116 + - 0.1458581664 + - -0.87183215 + - - -1.0538286116 + - 0.1458581664 + - 0.87183215 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 4f2865e832..a41862a04f 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.004491604520883 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3308880035 + - -8.4133e-06 + - 0.0 + - - -0.6600004165 + - 1.3484e-06 + - -0.0 + - - -1.1252986446 + - 1.1019108241 + - -0.0 + - - -1.1253379983 + - -1.1018941256 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index deea3a0cb7..2c159be5a8 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.001137277209324 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.4839067766 + - -1.9192798007 + - -0.49853758 + - - -2.4052074545 + - -0.3056618972 + - 0.49831304 + - - -1.9193887802 + - 1.4839623288 + - -0.49850958 + - - -0.3056293622 + - 2.4045854986 + - 0.49873412 + - - 1.4839067766 + - 1.9192798007 + - -0.49853758 + - - 2.4052074545 + - 0.3056618972 + - 0.49831304 + - - 1.9193887802 + - -1.4839623288 + - -0.49850958 + - - 0.3056293622 + - -2.4045854986 + - 0.49873412 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index b76cddf63f..3fb9c22e70 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.430361505520274 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.36319955 + - 0.0 + - 1.722860519 + - - 0.701548 + - 0.0 + - 0.537800289 + - - 1.4085072 + - 0.0 + - -0.665819621 + - - 0.70156302 + - 0.0 + - -1.880088131 + - - -0.70156302 + - 0.0 + - -1.880088131 + - - -1.4085072 + - 0.0 + - -0.665819621 + - - -0.701548 + - 0.0 + - 0.537800289 + - - -1.36319955 + - 0.0 + - 1.722860519 + - - 2.49760822 + - 0.0 + - -0.635591181 + - - 1.25117271 + - 0.0 + - -2.821508711 + - - -1.25117271 + - 0.0 + - -2.821508711 + - - -2.49760822 + - 0.0 + - -0.635591181 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index 5bc62fa21d..cd829b4960 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.1981974059608738 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0019969739 + - -1.079543624 + - 0.0 + - - 0.0013733021 + - -0.0645008973 + - -1.03976349 + - - -0.0013104209 + - 1.0814817311 + - -0.0 + - - 0.0013733021 + - -0.0645008973 + - 1.03976349 + - - 0.9022450175 + - -0.1268802876 + - -1.67369264 + - - -0.8950047745 + - -0.1272499618 + - -1.67987461 + - - -0.8995192978 + - 1.7116794925 + - -0.0 + - - 0.8923975024 + - 1.7180503795 + - -0.0 + - - -0.8950047745 + - -0.1272499618 + - 1.67987461 + - - 0.9022450175 + - -0.1268802876 + - 1.67369264 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -81,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.542418272195425 + value: -15.542418272195421 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index c7282e66a8..96b2b03c6c 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.9513188909801081 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.73789956 + - 0.0 + - 0.3715661983 + - - -0.0 + - 0.0 + - -0.8593145017 + - - -0.73789956 + - 0.0 + - 0.3715661983 + - - 1.27743012 + - 0.92581917 + - 0.6039304083 + - - 1.27743012 + - -0.92581917 + - 0.6039304083 + - - -1.27743012 + - 0.92581917 + - 0.6039304083 + - - -1.27743012 + - -0.92581917 + - 0.6039304083 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index 189a218021..900b000f13 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.916530276353235 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2745822538 + - -0.1426562873 + - -0.0 + - - -0.0185484254 + - 0.053793671 + - 0.0 + - - -1.2080143754 + - 0.0014089498 + - 0.0 + - - 2.1279120329 + - 0.5219040994 + - -0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index 8ff3f0a52e..5633a52dc3 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p0 c+1 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 209.18695765816457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.7424e-06 + - 0.0 + - 0.5246626987 + - - 3.6194e-06 + - 0.0 + - -0.5966648413 + - - 2.94987e-05 + - 0.0 + - 1.6253425387 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index 5500c60b81..003a75c837 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 142.10518781686275 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.08254e-05 + - -4.5531e-06 + - -0.0821276746 + - - 0.2045919725 + - -0.9245392009 + - 0.2190107078 + - - 0.6986139885 + - 0.639404459 + - 0.2189883778 + - - -0.9031193579 + - 0.2851711667 + - 0.2190223115 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -45,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 144.12094591953579 + value: 144.12094591953573 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index caf7677651..fd20663dc7 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.07067092008701 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.14184015 + - -0.0 + - 0.2693381046 + - - 0.0 + - 0.0 + - -0.6060107354 + - - -1.14184015 + - -0.0 + - 0.2693381046 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index aee80f6cb4..dc784e0855 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.002725594092265 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.10101251 + - -0.0 + - 0.22036839 + - - 0.0 + - 0.0 + - -0.44073678 + - - -1.10101251 + - -0.0 + - 0.22036839 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 251c803231..f1b40548ad 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.9867045261611995 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5627677727 + - -0.321737523 + - -0.1263390318 + - - 0.5638055974 + - 0.6491127043 + - 0.0344577478 + - - -1.1002928434 + - -0.1164175497 + - -0.0037934414 + - - 1.692391377 + - -0.639903105 + - 0.7995387764 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -45,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.887120222671465 + value: 3.8871202226714643 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index adcf8c2092..6c3cc3b909 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.828237245617588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3154559058 + - -0.4830389079 + - -0.0001942458 + - - 0.5623866928 + - 0.7418824468 + - 0.0001595006 + - - -0.861090194 + - 0.5522399837 + - -0.000115382 + - - -1.1950523219 + - -0.598609213 + - -1.2331e-06 + - - 0.5653091448 + - -1.1475544936 + - 0.0010955011 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index 0835fdafee..650a2ae7c1 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 127.21620208662222 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1778011402 + - -0.7580944977 + - -0.0 + - - 1.2079359674 + - 0.655571071 + - -0.0 + - - 0.0003465518 + - 1.3803058326 + - -0.0 + - - -1.2074302575 + - 0.6560429454 + - 0.0 + - - -1.1781059293 + - -0.7575949001 + - 0.0 + - - -0.0004413295 + - -1.5716703271 + - 0.0 + - - 2.1681658265 + - -1.2539548735 + - -0.0 + - - 2.1655997358 + - 1.2006932381 + - -0.0 + - - -4.82982e-05 + - 2.4767310336 + - -0.0 + - - -2.1651127489 + - 1.2015056165 + - 0.0 + - - -2.1692413739 + - -1.2523357597 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 83f7c64abc..1bd9c739ca 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.21263570130338 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8680020656 + - 0.0243325157 + - 6.14e-08 + - - 1.1410336277 + - 1.2244694823 + - 5.92e-08 + - - -0.2619739739 + - 1.2080438484 + - -2.003e-07 + - - -0.9483317715 + - -0.0216055414 + - 2.8e-08 + - - -0.2249104039 + - -1.2293007277 + - 4.88e-08 + - - 1.1747662546 + - -1.1987810778 + - -9.41e-08 + - - -2.3189780492 + - -0.1116067078 + - -4.411e-07 + - - 2.9582238808 + - 0.0398805322 + - 2.848e-07 + - - 1.6629059531 + - 2.18274437 + - 7.45e-08 + - - -0.8227411221 + - 2.1466533668 + - -7.144e-07 + - - -0.7753763856 + - -2.1702951561 + - 4.183e-07 + - - 1.7274402411 + - -2.1398556069 + - 2.161e-07 + - - -2.6901429654 + - 0.7907751593 + - 3.8315e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index 764cf8f479..88359266fa 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.75817272356169 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8418996916 + - -0.0004809308 + - 0.0 + - - 1.1099589815 + - 1.2089934936 + - -0.0 + - - -0.2872827809 + - 1.2205862741 + - -0.0 + - - -1.0945335552 + - 0.0003807398 + - -0.0 + - - -0.2881295658 + - -1.220000449 + - 0.0 + - - 1.108970057 + - -1.2093089798 + - 0.0 + - - -2.3648751955 + - 0.0001264848 + - 0.0 + - - 2.9355817755 + - -0.0015658619 + - 0.0 + - - 1.6534928772 + - 2.16355659 + - -0.0 + - - -0.8328632482 + - 2.1703643753 + - -0.0 + - - -0.8339844584 + - -2.1697687145 + - 0.0 + - - 1.6514776498 + - -2.1646191547 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index f9c3561716..3b19e05180 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.30572097721948 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7966114985 + - -0.0004295185 + - 0.0 + - - 1.0952282858 + - 1.2322427483 + - -0.0 + - - -0.2900047946 + - 1.2467041706 + - -0.0 + - - -1.0590257919 + - 0.0003337958 + - -0.0 + - - -0.2908447804 + - -1.2462452789 + - 0.0 + - - 1.0943028012 + - -1.2325615035 + - 0.0 + - - -2.3198962028 + - 0.0002016441 + - 0.0 + - - 2.887487873 + - -0.0013282825 + - 0.0 + - - 1.6564965261 + - 2.1683257326 + - -0.0 + - - -0.8580536262 + - 2.1772557892 + - -0.0 + - - -0.8590586411 + - -2.1768232681 + - 0.0 + - - 1.654694179 + - -2.1693096077 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -94,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.753196569054662 + value: 27.75319656905466 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 7adc0b4fd3..9b952a67ca 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 138.2199965269686 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2315969379 + - -0.7776870903 + - -0.0 + - - 1.2216798277 + - 0.6358269524 + - -0.0 + - - 0.0010304746 + - 1.3324492443 + - -0.0 + - - -1.2204329343 + - 0.637327552 + - 0.0 + - - -1.2328648279 + - -0.7761279884 + - 0.0 + - - -0.0010755783 + - -1.4070592797 + - 0.0 + - - 2.1728340241 + - -1.3310886208 + - -0.0 + - - 2.1674322652 + - 1.1819947441 + - -0.0 + - - 0.0011411876 + - 2.4234130759 + - -0.0 + - - -2.1655762962 + - 1.1848157649 + - 0.0 + - - -2.1754345783 + - -1.327511306 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -88,7 +157,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 94.5541226568387 + value: 94.55412265683867 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index b5a2acd3e1..a77c01685f 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 112.21912394356342 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2780523571 + - 0.2611942766 + - -0.0007237962 + - - 1.3713621373 + - 1.3364550825 + - 0.0006407322 + - - -0.0074556763 + - 1.1000892217 + - 0.001435563 + - - -0.519770611 + - -0.2192969872 + - 0.0009599951 + - - 0.4068401413 + - -1.287510742 + - -0.0003341482 + - - 1.7887059799 + - -1.0531951749 + - -0.0013252328 + - - -1.9611440661 + - -0.5302514376 + - 0.0021897199 + - - -2.9955500715 + - 0.3357430444 + - -0.0025612708 + - - 3.3529470091 + - 0.4481531473 + - -0.0009865823 + - - 1.7427698535 + - 2.3625476128 + - 0.0010967901 + - - -0.6940159855 + - 1.9474372794 + - 0.0029406641 + - - 0.032525131 + - -2.3139482268 + - -0.0003542101 + - - 2.4811116628 + - -1.8967475847 + - -0.0023605573 + - - -2.1946978532 + - -1.6005099439 + - 0.0074687394 + - - -4.0245192369 + - -0.0250847828 + - -0.0008351456 + - - -2.8623617251 + - 1.4187887982 + - -0.0086590721 + 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -117,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.35258295022913 + value: 55.35258295022911 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index 8af25b325c..1bb7dee0ac 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 323.10365410191014 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.27324389 + - -0.8286579103 + - -0.0 + - - 1.2226184637 + - 0.6156884772 + - 0.0 + - - 0.0053519491 + - 1.308291948 + - 0.0 + - - -1.2159839108 + - 0.6231686754 + - 0.0 + - - -1.2807377435 + - -0.8207934792 + - -0.0 + - - -0.0049324964 + - -1.2042935704 + - -0.0 + - - 2.1934146065 + - -1.4101511257 + - -0.0 + - - 2.1944609476 + - 1.1145923089 + - 0.0 + - - 0.0070462298 + - 2.3975954389 + - 0.0 + - - -2.1844769996 + - 1.129374388 + - 0.0 + - - -2.2078056966 + - -1.3918358546 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -87,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 283.99323959367206 + value: 283.99323959367194 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 2501c85436..78b3d60356 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.01102814315882 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5103245325 + - - 0.0 + - 0.0 + - 1.6994569225 + - - -1.46401922 + - -0.0 + - -0.4899294875 + - - 1.46401922 + - 0.0 + - -0.4899294875 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index a3a5959290..d2fef1d845 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.45378624614131 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3872300972 + - -0.0133307469 + - 0.3236607184 + - - 0.7654499196 + - 1.2083504454 + - -0.2094231 + - - -0.7064676461 + - 1.272126858 + - 0.2337332803 + - - -1.4613530584 + - 0.0144558054 + - -0.2410543953 + - - -0.7315496942 + - -1.2581076806 + - 0.2332851935 + - - 0.7418128139 + - -1.2231451823 + - -0.2088679562 + - - 2.3776463813 + - -0.0233841351 + - 0.0697031826 + - - 0.7986484483 + - 1.2548558681 + - -1.3226971917 + - - 1.3189410722 + - 2.0790249624 + - 0.1753901766 + - - -1.1772622584 + - 2.1844062703 + - -0.1652908836 + - - -0.739245743 + - 1.326368893 + - 1.3335709974 + - - -2.5014108676 + - 0.0245470045 + - 0.120988786 + - - -1.5015300156 + - 0.0146584231 + - -1.3445672972 + - - -1.2200428872 + - -2.1604682637 + - -0.1668455984 + - - -0.7661745751 + - -1.3126213636 + - 1.3330750186 + - - 1.2775310246 + - -2.1043770989 + - 0.1771370062 + - - 0.774934731 + - -1.2717768076 + - -1.3221273585 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index 82b91b8653..8fed1a47de 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 159.7619938498664 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.134759909 + - -2.3029e-06 + - -1.3162e-06 + - - -0.2023048809 + - 1.61659e-05 + - 9.1061e-06 + - - -1.5036959211 + - -6.115e-06 + - -5.186e-06 + - - 1.713754765 + - 0.9318367606 + - -7.8125e-06 + - - 1.7136905927 + - -0.9318832489 + - -7.8109e-06 + 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/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index 9945e82bbd..ec5a9f8432 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.195006619391734 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9689721362 + - -0.0367917438 + - 0.1699636296 + - - 0.6954193124 + - 0.725894871 + - -0.217431009 + - - -0.5638460359 + - -0.1394510797 + - -0.0421987624 + - - -1.7244040515 + - 0.5734844743 + - 0.1568211488 + - - -0.5462524209 + - -1.3673877186 + - -0.0825411822 + - - 2.0141864082 + - -0.9877436508 + - -0.375592429 + - - 1.9717121741 + - -0.2695291557 + - 1.2440758335 + - - 2.8651098 + - 0.5559738691 + - -0.0617408097 + - - 0.7422575904 + - 1.0195062272 + - -1.2804153614 + - - 0.6024597078 + - 1.6605380375 + - 0.3597992864 + - - -2.6027449797 + - 0.0650780214 + - 0.1424027531 + - - -1.7554054488 + - 1.5829747949 + - 0.0720489935 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index 5b4c293da5..e2c37a0315 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.10756556761524 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2768750279 + - -0.262616331 + - 6.376e-06 + - - 3.32033e-05 + - 0.5945981679 + - 2.72764e-05 + - - -1.276822456 + - -0.2626104806 + - 2.03927e-05 + - - 1.3100636131 + - -0.9129560214 + - -0.8883025517 + - - 1.3112682124 + - -0.9113717152 + - 0.8894270283 + - - 2.1835608799 + - 0.3610854715 + - -0.0012277751 + - - -1.3161e-05 + - 1.2551502092 + - 0.8829105578 + - - -0.0001333452 + - 1.2549579443 + - -0.8830041181 + - - -2.1834048861 + - 0.3612549703 + - 0.0003477279 + - - -1.3110821069 + - -0.9118337817 + - -0.8890915926 + - - -1.3107738573 + - -0.9125152151 + - 0.8886164529 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index 1ab9e740d0..734f6faa9a 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.882276426369764 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2394264627 + - -0.1649638708 + - 5.6009e-06 + - - -0.1322250486 + - 0.4593315145 + - 7.0358e-06 + - - -1.289510397 + - -0.2216262027 + - 9.542e-07 + - - 1.1820914294 + - -1.2632882266 + - -8.20079e-05 + - - 1.817754079 + - 0.1502157244 + - 0.8847378356 + - - 1.817738156 + - 0.1503289373 + - -0.8846924309 + - - -0.160527793 + - 1.554576457 + - -4.76617e-05 + - - -2.255612407 + - 0.2864600094 + - 3.42426e-05 + - - -1.3075895672 + - -1.3147415469 + - -3.15233e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index 1785b1ecff..87a262031a 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.18713764204522 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4430287645 + - -0.5110738655 + - 8.5401e-05 + - - 0.5533759302 + - 0.7366009247 + - -0.0002570294 + - - -0.9334468009 + - 0.4287409793 + - 0.0011804777 + - - -1.4100412223 + - -0.692133138 + - -0.0003674504 + - - 1.2413567037 + - -1.1270623312 + - 0.8866223622 + - - 1.2379936858 + - -1.1298182434 + - -0.8837545599 + - - 2.5059445349 + - -0.2331510396 + - -0.0023888855 + - - 0.7533402446 + - 1.3808575178 + - -0.876746842 + - - 0.7548200251 + - 1.3825313094 + - 0.8746248297 + - - -1.5908727787 + - 1.3380996608 + - -0.0014703972 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -81,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.62011762439328 + value: -40.62011762439327 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index 9e04ede48f..78cb7eeff9 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.817758344858504 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2302323579 + - -0.2454526146 + - -0.0356254517 + - - -0.0823343736 + - 0.5598501436 + - 0.0474362625 + - - -1.3053781809 + - -0.2969304229 + - -0.0280346777 + - - 1.2818083405 + - -0.985361324 + - 0.7778918414 + - - 2.1075422831 + - 0.4130510233 + - 0.04637806 + - - 1.294045376 + - -0.7882690118 + - -0.9901684372 + - - -0.0812689743 + - 1.1414416185 + - 0.9948764709 + - - -0.1063635531 + - 1.3224146291 + - -0.75189149 + - - -2.2773284581 + - 0.1293548749 + - -0.2789190811 + - - -1.2735538353 + - -1.3374344466 + - 0.2991758374 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -82,7 +146,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.006562945607307 + value: 25.0065629456073 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index 5dd06b1fe2..a53bb5457d 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.503006762434682 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.5147455889 + - 0.0996699022 + - 0.1496883621 + - - -0.1522404405 + - -0.0437842121 + - -0.4934509972 + - - 1.0436784073 + - 0.6194266092 + - 0.0603284787 + - - 0.8337971692 + - -0.7911633333 + - 0.2463343268 + - - -1.4090429255 + - 0.3363938899 + - 1.2176555461 + - - -2.0877347132 + - -0.8351814638 + - 0.058550638 + - - -2.0886256184 + - 0.9039067386 + - -0.3359640414 + - - -0.1580300272 + - -0.2607009823 + - -1.5700536596 + - - 0.9400594767 + - 1.2365171175 + - 0.9614413346 + - - 1.872842187 + - 0.8964975715 + - -0.6016994938 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index 22d5eb69b1..561eeb664c 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.33745213923447 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2474310875 + - 4.01116e-05 + - 4.4261e-05 + - - 0.2171462868 + - 5.99942e-05 + - -0.00018064 + - - 1.4343456234 + - 4.26884e-05 + - 2.06831e-05 + - - -1.6427892368 + - -0.5845108866 + - 0.8455801462 + - - -1.6435897324 + - -0.4403539894 + - -0.9284589726 + - - -1.6433587784 + - 1.0243267854 + - 0.0833721257 + - - 2.5053728112 + - -0.0003186751 + - 0.0002008764 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index ddd96611ac..ca538967ba 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.63554117282521 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1572582875 + - 0.710240469 + - -0.0 + - - 0.0199843348 + - 1.4298267759 + - -0.0 + - - -1.1365441834 + - 0.7418777238 + - -0.0 + - - -1.2147003056 + - -0.6604083478 + - 0.0 + - - -0.0195316468 + - -1.3937253409 + - 0.0 + - - 1.1956447951 + - -0.6937308065 + - 0.0 + - - 2.0869725073 + - 1.2866962886 + - -0.0 + - - -2.0508163598 + - 1.3429636923 + - -0.0 + - - -2.1849794591 + - -1.1593032381 + - 0.0 + - - -0.0351179185 + - -2.4850325852 + - 0.0 + - - 2.1512892055 + - -1.2196337747 + - 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -87,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.18686970220382 + value: 43.18686970220381 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 046a01ba4b..5fd459a129 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.10405049494165 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0030452565 + - -1.1709227836 + - -0.3663068008 + - - -1.1601266278 + - -0.4543668501 + - 0.1777488983 + - - -0.7845007243 + - 1.0304211519 + - -0.0592280164 + - - 0.7789559173 + - 1.034711763 + - -0.0586513484 + - - 1.1627139591 + - -0.448277495 + - 0.1773284317 + - - 0.0056394381 + - -2.1525544186 + - -0.0797309051 + - - -2.0821564726 + - -0.7529625018 + - -0.3432986528 + - - -1.3093224622 + - -0.6278939208 + - 1.266407664 + - - -1.1684866783 + - 1.3712735071 + - -1.0300517378 + - - -1.2101826942 + - 1.6811793998 + - 0.7166882997 + - - 1.200168638 + - 1.6870537708 + - 0.7183571485 + - - 1.16164123 + - 1.3787695084 + - -1.0288340268 + - - 1.3131409438 + - -0.6215547002 + - 1.2657959738 + - - 2.0859861154 + - -0.7417825776 + - -0.3443739495 + 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='wb97mv',basis='def2tzvpd',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 572b9c0b01..b8cd6a36d9 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.037085163330683 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2765691233 + - -0.587757363 + - 0.6258447946 + - - -1.6257252944 + - 0.1677164444 + - -0.537675905 + - - -0.0943974604 + - 1.065065862 + - -0.0380087934 + - - 1.0701486105 + - -0.3161033709 + - -0.0805360425 + - - 2.4806319181 + - 0.0773270845 + - 0.3384920157 + - - 0.7575744281 + - -1.4491494143 + - -0.4048603181 + - - -3.191972007 + - -1.0914772675 + - 0.2774274831 + - - -2.544813906 + - 0.095347733 + - 1.4435637227 + - - -1.5879790662 + - -1.3505050954 + - 1.0109664055 + - - -1.332457078 + - -0.5243378883 + - -1.3383536585 + - - -2.2933415255 + - 0.9341661439 + - -0.9551522843 + - - 2.5977167253 + - 1.1572085234 + - 0.4975473216 + - - 3.1836875722 + - -0.2615053902 + - -0.4351702461 + - - 2.7280065603 + - -0.4538520061 + - 1.269445318 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index 8305214ed8..5ede4854af 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.009812036274997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5995817536 + - -1.2821403003 + - 0.7597252399 + - - 1.3338210461 + - -0.1684733705 + - -0.2603655982 + - - 2.5519294127 + - 0.740242868 + - -0.4796427818 + - - -0.0995621468 + - 0.8899365717 + - 0.277495031 + - - -1.4719671008 + - -0.1895821523 + - -0.1836989274 + - - -1.3252375298 + - -1.2732903796 + - -0.7237884284 + - - -2.8316238014 + - 0.3799571516 + - 0.2017883857 + - - 0.7157541029 + - -1.9229283463 + - 0.8675668832 + - - 2.4400461244 + - -1.9056330606 + - 0.4141092495 + - - 1.8612573155 + - -0.8596398877 + - 1.7406260984 + - - 1.0096417946 + - -0.6143262022 + - -1.2112710278 + - - 2.8582943549 + - 1.2253529795 + - 0.459102223 + - - 3.3963352442 + - 0.1313626187 + - -0.8372975646 + - - 2.3451153766 + - 1.5206378584 + - -1.225114564 + - - -3.1430987713 + - -0.0761190368 + - 1.1541758086 + - - -2.8149465385 + - 1.4708748377 + - 0.3275226213 + - - -3.5639522773 + - 0.0977309481 + - -0.5658707056 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index 9154ed7aae..b00790664f 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -150.93738479164207 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.6799638059 + - -0.2145106903 + - 0.4924210379 + - - -1.5204550055 + - -0.0820197109 + - -0.2131990061 + - - -1.2149708064 + - -0.8105443866 + - -1.1400866792 + - - -0.7033011546 + - 1.0950615661 + - 0.2951097941 + - - 0.7018452202 + - 1.0921638907 + - -0.3072330606 + - - 1.5208053255 + - -0.0780069225 + - 0.2144083703 + - - 1.2198055557 + - -0.7919117918 + - 1.1540655904 + - - 2.676804516 + - -0.2215446574 + - -0.4947304238 + - - -3.146103743 + - -0.9841605237 + - 0.0984220624 + - - -1.239874275 + - 2.0196959213 + - 0.031397388 + - - -0.663298355 + - 1.0450377548 + - 1.3910264434 + - - 1.2372031609 + - 2.0205556919 + - -0.054644471 + - - 0.6608874325 + - 1.0293194017 + - -1.4024413741 + - - 3.1444157913 + - -0.9855489786 + - -0.0916328376 + 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index a04509c593..0b52295ca9 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 85.9854896007123 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9906602926 + - -0.2110111619 + - -0.0002776959 + - - 1.8842036417 + - 0.1684746045 + - -1.1688e-05 + - - 0.4853917405 + - 0.6098350847 + - 0.0002326072 + - - -0.4854873887 + - -0.6102035906 + - 0.000234675 + - - -1.8841136328 + - -0.1683715473 + - -3.203e-07 + - - -2.990484329 + - 0.2113741467 + - -0.0002821326 + - - 0.299482032 + - 1.2341699776 + - -0.8860498688 + - - 0.2996939162 + - 1.2340425239 + - 0.886648441 + - - -0.3002705869 + - -1.2345082786 + - 0.886672282 + - - -0.3001032702 + - -1.2346524242 + - -0.8860836982 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index 224846f353..576d001e38 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.16287740395974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0798429282 + - - 0.0 + - 0.0 + - -1.2774868518 + isotopes: + - 32 + - 1 + symbols: + - S + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 1dfbbed764..ac6238fe46 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -266.7000877531663 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.0 + - - -0.474589488 + - -0.297512999 + - 1.5292024501 + - - 1.5557033824 + - -0.1791508468 + - 0.4478200936 + - - -0.0864216477 + - -1.5911411101 + - -0.3363529185 + - - -1.5557033824 + - 0.1791508468 + - -0.4478200936 + - - 0.0864216477 + - 1.5911411101 + - 0.3363529185 + - - 0.474589488 + - 0.297512999 + - -1.5292024501 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index df22140c54..c943eeb0db 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.62185448243758 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.27897119 + - 0.0 + - 0.376822715 + - - -0.0 + - 0.0 + - -0.376822715 + - - -1.27897119 + - 0.0 + - 0.376822715 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 a4a56d84fc..a41e1c53d6 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.900815294188609 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5116250667 + - - 0.0 + - 0.0 + - -1.0232501333 + isotopes: + - 32 + - 16 + symbols: + - S + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 298af2acbc..d2865d6568 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.48351795426028 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.000127542 + - - 0.0 + - 0.0 + - -1.471195888 + - - -1.27410752 + - -0.0 + - 0.735470402 + - - 1.27410752 + - 0.0 + - 0.735470402 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',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 b483c5d44e..769aaae769 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -116.39526847254974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0998279405 + - -0.6563280621 + - 0.8746102502 + - - -2.9599e-06 + - 2.68529e-05 + - -0.1786560805 + - - -0.6144918839 + - 1.1469682628 + - -0.8419939749 + - - 1.0997333453 + - 0.6559851613 + - 0.8749745536 + - - 0.6146278645 + - -1.1466159155 + - -0.8423817079 + - - -1.6801644331 + - 0.0800128014 + - 1.1682329134 + - - 1.6798807076 + - -0.08051802 + - 1.1685914066 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index 018d28c1a4..e9dd110826 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.28379060696685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0001605085 + - -1.2299658961 + - -1.2943431368 + - - 2.7481e-05 + - -0.5504219945 + - -1.37282e-05 + - - -1.6199103152 + - 0.8378509072 + - 1.44442e-05 + - - 1.6198188632 + - 0.8379567998 + - 8.27478e-05 + - - -2.11349e-05 + - -1.2302814924 + - 1.2941640602 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index 8eefe48614..f201684de8 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.967377077575435 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.56313e-05 + - 0.0021446701 + - -0.0005652925 + - - -0.3648829061 + - -0.912548843 + - 1.5060066578 + - - 0.9620790064 + - 1.4671975526 + - 0.4032922573 + - - 0.9447189067 + - -1.0459633302 + - -1.1188386022 + - - -1.5419024313 + - 0.4905576781 + - -0.7902607979 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index 1b8c5da639..7fead5c384 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -142.88608338432346 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.66726758 + - -0.0 + - -0.0 + - - -0.66726758 + - 0.0 + - 0.0 + - - -1.39576121 + - 1.12185677 + - 0.0 + - - -1.39576121 + - -1.12185677 + - 0.0 + - - 1.39576121 + - 1.12185677 + - -0.0 + - - 1.39576121 + - -1.12185677 + - -0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -57,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -163.53461071515278 + value: -163.53461071515272 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index 8d92f11431..1064d4b01d 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -214.02891440655796 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 9.9936e-06 + - -5.21119e-05 + - 2.8376e-06 + - - -0.7232700672 + - 0.7242329483 + - -0.8727005127 + - - -0.8040809415 + - -0.4597275876 + - 0.9753560144 + - - 0.5671214791 + - -1.0381763353 + - -0.6401427423 + - - 0.9602228671 + - 0.7737057159 + - 0.5374853489 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index 82c40b9a4f..8f254ce82c 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.220884455559126 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2836996824 + - -0.1281386758 + - 0.2159741042 + - - -0.8880559635 + - -0.2314273741 + - -0.40583261 + - - -0.0414962643 + - -1.3925506508 + - 0.1481015867 + - - 1.4253128995 + - -1.0798384733 + - -0.1847970156 + - - 1.6800525154 + - 0.3631746404 + - 0.291334657 + - - 0.1237972672 + - 1.3102300669 + - -0.0706969782 + - - -2.8577034406 + - -1.044595497 + - 0.0034976026 + - - -2.2073503802 + - -0.0038630007 + - 1.3054455414 + - - -2.8432376873 + - 0.7257051857 + - -0.1919733378 + - - -0.9759163638 + - -0.33503303 + - -1.498822032 + - - -0.1737264315 + - -1.445357744 + - 1.2410922601 + - - -0.3729589738 + - -2.351149519 + - -0.28106361 + - - 2.1231404014 + - -1.782206859 + - 0.2964137226 + - - 1.5761353811 + - -1.1400053016 + - -1.2734835208 + - - 2.523695728 + - 0.8334531994 + - -0.2316221928 + - - 1.8744844644 + - 0.3920546975 + - 1.3729828835 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index 0b3ceeaff2..c34501b189 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.631738964494875 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1845637643 + - -0.7710154019 + - 0.2024548823 + - - 1.2596563803 + - 0.7015879299 + - -0.23120241 + - - -0.0006943466 + - 1.4512399207 + - 0.2439939259 + - - -1.2604773244 + - 0.7002888071 + - -0.2307024016 + - - -1.1836656542 + - -0.7725522599 + - 0.2018885077 + - - 0.0009664867 + - -1.4110259296 + - -0.2819111256 + - - 2.0269458674 + - -1.3515501171 + - -0.2001499228 + - - 1.2207937471 + - -0.8289359376 + - 1.3110089892 + - - 2.1738350036 + - 1.1635330586 + - 0.1754663628 + - - 1.3207268244 + - 0.7440473893 + - -1.3305969269 + - - -0.0014709534 + - 2.4893569664 + - -0.1223070021 + - - -0.0006786253 + - 1.4949275851 + - 1.3472722394 + - - -2.1747666241 + - 1.1608578344 + - 0.1773570481 + - - -1.3231611556 + - 0.743633211 + - -1.3299843563 + - - -2.0252185429 + - -1.353674659 + - -0.2016955761 + - - -1.2210343508 + - -0.8312818698 + - 1.3103231235 + 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -117,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -46.707433919964515 + value: -46.7074339199645 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index c6d7a378a3..73803fe361 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.53925532224107 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7286119216 + - -0.0003286304 + - -0.1713681234 + - - 0.9940443227 + - 1.2831663025 + - 0.2642276059 + - - -0.418786022 + - 1.3825210104 + - -0.3344425347 + - - -1.515665091 + - 0.0004483612 + - 0.1981643402 + - - -0.4198168635 + - -1.3823821036 + - -0.3340918278 + - - 0.9933585542 + - -1.2836008579 + - 0.2638211516 + - - 2.7485500206 + - -0.0007786302 + - 0.2437374052 + - - 1.8305412547 + - -0.0003039885 + - -1.2711152487 + - - 0.9190325287 + - 1.3112158212 + - 1.3625706524 + - - 1.5744200983 + - 2.1666374661 + - -0.0522265897 + - - -0.3659297139 + - 1.3924528941 + - -1.4354035867 + - - -0.9217226028 + - 2.3050406286 + - -0.0112222561 + - - -0.9229667535 + - -2.3043262545 + - -0.0095828473 + - - -0.3676145371 + - -1.3936329911 + - -1.4350691702 + - - 0.918804205 + - -1.3124384453 + - 1.3621530547 + - - 1.5730554781 + - -2.167294606 + - -0.0533484857 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index a64f010628..3e502f98e4 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.761269290710697 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.491527977 + - 0.2026178085 + - 0.0456786177 + - - -1.0243390596 + - 0.0065315278 + - -0.3624134521 + - - -0.1273385807 + - 1.1769207056 + - 0.0913444041 + - - 1.6246585268 + - 0.5688728008 + - 0.0257604611 + - - 1.1130770418 + - -1.2142060006 + - -0.1130922589 + - - -0.3822910408 + - -1.2581571161 + - 0.2403155649 + - - -2.5825704363 + - 0.2592158061 + - 1.1417353124 + - - -2.9021532916 + - 1.1304785611 + - -0.3797220097 + - - -3.1107180114 + - -0.6365699961 + - -0.3050837243 + - - -0.9592200663 + - -0.0678850927 + - -1.4612696169 + - - -0.2344895938 + - 2.0560160394 + - -0.5589287246 + - - -0.3764631288 + - 1.4703852975 + - 1.1230165323 + - - 1.2834049379 + - -1.5601367233 + - -1.1429678793 + - - 1.7266353853 + - -1.8211890543 + - 0.5659834144 + - - -0.5100555752 + - -1.2372531076 + - 1.3346502339 + - - -0.8543889512 + - -2.1772680941 + - -0.1405781706 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index 4edbd23651..8ead6b9700 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.436151975069293 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0014048442 + - -1.259783746 + - 0.0044036516 + - - -1.1686016266 + - -0.4277266744 + - 0.1343932921 + - - -0.7302959641 + - 1.0003265944 + - -0.2368653429 + - - 0.7347543163 + - 0.9964014569 + - 0.2394906369 + - - 1.1659485783 + - -0.4310311784 + - -0.1400345997 + - - -1.5346105713 + - -0.4631496344 + - 1.1776038676 + - - -1.9603749555 + - -0.8183849792 + - -0.5238355273 + - - -1.3462232616 + - 1.7742633306 + - 0.2415008619 + - - -0.7725260787 + - 1.1440216399 + - -1.327213125 + - - 1.3533297189 + - 1.7706643735 + - -0.2349182188 + - - 0.7776361708 + - 1.1330509491 + - 1.3307106636 + - - 1.9642670715 + - -0.8263802198 + - 0.5070724686 + - - 1.5189088362 + - -0.4636366825 + - -1.1880541213 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index 0e072e562e..f8334047fd 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.878391613682787 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2902387818 + - -0.7151800667 + - 0.2837148998 + - - 1.2901283589 + - 0.7152914558 + - -0.2835729965 + - - -0.0486301413 + - 1.3471896313 + - 0.1403630962 + - - -1.3242577768 + - -0.0001023924 + - 5.40086e-05 + - - -0.0484674036 + - -1.3470314433 + - -0.1405066357 + - - 1.3496861089 + - -0.6748524784 + - 1.3823657326 + - - 2.1409140905 + - -1.3091517905 + - -0.0839488939 + - - 2.1408396438 + - 1.3094041929 + - 0.0836874544 + - - 1.3494156109 + - 0.674400515 + - -1.382186916 + - - -0.0066019281 + - 1.6981881857 + - 1.1816890616 + - - -0.3398104154 + - 2.1874459244 + - -0.5039417886 + - - -0.3396416779 + - -2.1875824058 + - 0.5034100166 + - - -0.0062945793 + - -1.6978313278 + - -1.1819289875 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index 1803d43d4a..84e57f5865 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.93257367375688 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4243377738 + - -0.1993888404 + - 0.3987594934 + - - 1.1628270136 + - 0.4629301152 + - 0.0712560259 + - - 1.3296474488 + - 1.6638170254 + - -0.7580645857 + - - 0.0021424289 + - -0.2959933869 + - 0.0014903132 + - - 0.0094403156 + - -1.9767943418 + - -0.0010278948 + - - -1.1664618136 + - 0.4515500551 + - -0.0660079843 + - - -2.4243853875 + - -0.2155327179 + - -0.3976101679 + - - -1.3437604379 + - 1.6565896011 + - 0.7547303606 + - - 3.1503709673 + - 0.5736050462 + - 0.6909986532 + - - 2.8188178656 + - -0.7674350085 + - -0.46042351 + - - 2.2731962338 + - -0.8978317513 + - 1.2286553757 + - - 2.0585401257 + - 1.4618258806 + - -1.5622099771 + - - 1.6977925013 + - 2.5116127609 + - -0.1590534532 + - - 0.3756399214 + - 1.9373800007 + - -1.2186984021 + - - -2.829237213 + - -0.7716624637 + - 0.4647533393 + - - -3.1476831103 + - 0.5540374349 + - -0.7061585186 + - - -2.2667129714 + - -0.9241911091 + - -1.2174105165 + - - -0.3950456103 + - 1.9350290831 + - 1.2230317653 + - - -2.0805620632 + - 1.4573870792 + - 1.5523688954 + - - -1.7086090531 + - 2.5006412349 + - 0.1480238938 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -141,7 +255,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.692195368815387 + value: 10.692195368815383 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index d4d09907a5..18bd5ecc60 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.10599664329233 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1081835132 + - -0.0560822109 + - -0.0 + - - -0.3484846241 + - 0.1137238673 + - -1.1563724 + - - -1.3502096168 + - -0.1360770878 + - 0.0 + - - -0.3484846241 + - 0.1137238673 + - 1.1563724 + - - -0.4050031374 + - 1.1280945736 + - -1.57521054 + - - -0.3572938799 + - -0.6216218747 + - -1.97101164 + - - -1.6876775967 + - -1.180804354 + - -0.0 + - - -2.2355913898 + - 0.5169504499 + - 0.0 + - - -0.4050031374 + - 1.1280945736 + - 1.57521054 + - - -0.3572938799 + - -0.6216218747 + - 1.97101164 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index c3b038a276..fcce1e109c 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.500327082527141 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2379521582 + - -1.1193810851 + - 0.0001947726 + - - 0.2800687608 + - 0.0636055432 + - 0.014693402 + - - -1.3707122623 + - -0.1145915847 + - -0.0004029759 + - - 0.8863617372 + - 1.2787558279 + - -0.0038563135 + - - 2.2304653012 + - -0.8718999318 + - 0.4106860206 + - - 1.3710539326 + - -1.4608396165 + - -1.0378134597 + - - 0.8080453412 + - -1.9495242669 + - 0.5709712774 + - - 0.3132634449 + - 2.1171526405 + - -0.0214500618 + - - 1.895910502 + - 1.3819389868 + - 0.0217189849 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index 73fdc44b92..cc8b61fb1a 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.6745571912268 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2025058411 + - 9.00636e-05 + - 0.0 + - - -0.007622064 + - 1.2462405525 + - 0.0 + - - -1.2796824884 + - 0.7155718592 + - 0.0 + - - -1.2794178635 + - -0.7154580172 + - -0.0 + - - -0.0073505062 + - -1.2461769977 + - -0.0 + - - 0.2839879904 + - 2.29239507 + - 0.0 + - - -2.1826956138 + - 1.324127385 + - 0.0 + - - -2.1810927584 + - -1.3263598479 + - -0.0 + - - 0.284144457 + - -2.2926680054 + - -0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index 85eeb3c5ab..e9dccd3ada 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.234410461870958 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0632725529 + - -1.154084082 + - 0.0705982489 + - - -0.3088481144 + - 1.26e-07 + - -0.0003608172 + - - -1.0630915366 + - 1.1542560101 + - -0.0705311926 + - - 1.3608452971 + - -7.01168e-05 + - 4.17319e-05 + - - -1.985186613 + - -1.1509232861 + - -0.3628984976 + - - -0.5331636677 + - -2.0070846783 + - -0.075523244 + - - -1.9848501575 + - 1.150953468 + - 0.3633112725 + - - -0.5326870036 + - 2.0069721139 + - 0.076138267 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index f4c7e26f0e..91e05f359c 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.36683433686586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9145750667 + - 0.0052475767 + - 0.0001667788 + - - 1.2008279379 + - 1.215890499 + - 3.24062e-05 + - - -0.2010506163 + - 1.2067579472 + - -0.0001743889 + - - -0.9189705126 + - -0.0069937138 + - -0.0001804799 + - - -0.1915970505 + - -1.2115861894 + - -0.0001674353 + - - 1.2127206227 + - -1.209135377 + - 2.75988e-05 + - - -2.4354909422 + - -0.0032629425 + - 0.0001786048 + - - 3.0057907915 + - 0.0096909554 + - 0.0002894254 + - - 1.7370354744 + - 2.1665662741 + - 3.10967e-05 + - - -0.7504354285 + - 2.151457143 + - -0.0003678894 + - - -0.7303912382 + - -2.1620837701 + - -0.0003548453 + - - 1.754962536 + - -2.1565449576 + - 1.81724e-05 + - - -2.8319445011 + - 0.5214781609 + - -0.8832890048 + - - -2.8396232567 + - -1.0253559945 + - -0.0043367359 + - - -2.8314814122 + - 0.5132853877 + - 0.8887112746 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -111,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.99972407141293 + value: 26.999724071412924 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index 80629b1d9e..4933ead66e 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.794313024484428 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0004863795 + - -0.0013972692 + - 0.3119016792 + - - 1.5085299068 + - -0.7994412225 + - -0.0367464975 + - - -0.0601069737 + - 1.7031205817 + - -0.0366262783 + - - -1.4485945965 + - -0.9031862054 + - -0.0367101698 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index 24c5c89900..8c1b787beb 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 F u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -105.62319372977485 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.459e-07 + - -9.10177e-05 + - 0.3356606196 + - - 1.0722924213 + - -0.7000075997 + - -0.0745982939 + - - 0.0702099802 + - 1.2784916605 + - -0.0745783043 + - - -1.1425021709 + - -0.5784233823 + - -0.0745971482 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -46,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -116.23313342659968 + value: -116.23313342659966 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index a4a6ec32de..aadc754339 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.8940828290289511 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3871038352 + - 0.1001062374 + - 0.0630074455 + - - -0.0002356509 + - 0.0001821805 + - -0.3834513902 + - - 0.780331046 + - 1.1505844095 + - 0.0630394783 + - - 0.6068605397 + - -1.2507315153 + - 0.0628716539 + - - -1.8358044511 + - 1.0255515851 + - -0.3285987342 + - - -1.9631166092 + - -0.7526652914 + - -0.3268896858 + - - -1.492341103 + - 0.1082019311 + - 1.1723712889 + - - 1.8051525797 + - 1.0769958982 + - -0.3313117123 + - - 0.8430691665 + - 1.2355341014 + - 1.1724692496 + - - 0.3287126625 + - 2.0763567073 + - -0.3243387997 + - - 0.6538132176 + - -1.3451098491 + - 1.1723292731 + - - 1.6328562605 + - -1.3237501062 + - -0.3286135549 + - - 0.0287813299 + - -2.1021450297 + - -0.3267690597 + 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -99,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.260014566066082 + value: -7.26001456606608 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index aa8454ddcd..888f2b2fcd 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.534210480570422 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9622245949 + - -0.8458338606 + - -0.3735698258 + - - -0.7384979433 + - 0.000205922 + - -0.6792659808 + - - 0.5929189616 + - -0.2129507268 + - -0.0364485938 + - - -0.2725899208 + - 1.347013868 + - 0.4968661343 + - - 0.7705019787 + - -1.2929366706 + - 1.022676552 + - - 1.8307450836 + - -0.0019741551 + - -0.9022732236 + - - -2.8749419569 + - -0.3119426088 + - -0.6729806151 + - - -2.0399437032 + - -1.0736035251 + - 0.6958761841 + - - -1.9185858028 + - -1.7933036302 + - -0.9362199161 + - - -0.6893855795 + - 0.3239062103 + - -1.7260401095 + - - 1.64764319 + - -1.067751779 + - 1.6456127297 + - - 0.9401967502 + - -2.266864721 + - 0.5332826512 + - - -0.102845675 + - -1.3742501307 + - 1.6789382485 + - - 1.6649611823 + - 0.7894992421 + - -1.6448373354 + - - 2.6924932046 + - 0.2811600783 + - -0.280935636 + - - 2.0811862092 + - -0.9381340778 + - -1.4292679188 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -117,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.36647917532163904 + value: 0.36647917532163893 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index 3b2e4ed726..2d3807e4d3 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.47578583272927 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1698458829 + - -0.242443872 + - 0.1144216852 + - - 8.67636e-05 + - 0.6115663426 + - -0.0004496504 + - - -1.16962441 + - -0.2428166576 + - -0.1141099793 + - - 1.2923658667 + - -0.5070510653 + - -0.8260455965 + - - -1.2948317586 + - -0.5033954385 + - 0.8271491521 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index 851849e119..94ddd6b7be 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.6827339803864407 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2473220877 + - -0.0893299326 + - 0.000282244 + - - -0.2258783994 + - 0.535060225 + - -0.0002526581 + - - -1.1449683067 + - -0.3153769068 + - 0.0001780839 + - - 0.9881969473 + - -1.0428270852 + - -0.0016613585 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index 14955f3453..8c03f3bdb0 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.603142401666467 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1938431253 + - -0.1698221024 + - -0.0 + - - -0.1025389124 + - 0.3475593205 + - 0.0 + - - -1.2377550565 + - -0.2266848024 + - 0.0 + - - 2.0599107938 + - 0.5019625933 + - -0.0 + - - 1.3777538303 + - -1.2509632387 + - -0.0 + - - -0.0834494491 + - 1.4960557566 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index e093c87e8b..a2df0aef91 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.12890172537295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1772426227 + - -0.1742265041 + - -0.0 + - - -0.1335920891 + - 0.4085809121 + - 0.0 + - - -1.1807667027 + - -0.2644195588 + - -0.0 + - - 2.0755920302 + - 0.4457098968 + - 0.0 + - - 1.2766432775 + - -1.2601279008 + - -0.0 + - - -0.1680048878 + - 1.5236480263 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -58,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.903146585532102 + value: 6.9031465855321015 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index d2c1eda279..dfd5548d0e 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 86.34938808420988 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5780407883 + - -0.0265661977 + - -0.0 + - - -0.7729441158 + - 0.1923889383 + - 0.0 + - - 1.2913703948 + - 0.832161817 + - 0.0 + - - 1.1503011248 + - -0.9967932978 + - -0.0 + - - -1.2722515543 + - -0.8303049629 + - -0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl bromide.yml b/input/reference_sets/main/Vinyl bromide.yml index 1f0dbd5d93..0472d7198b 100644 --- a/input/reference_sets/main/Vinyl bromide.yml +++ b/input/reference_sets/main/Vinyl bromide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.816328923694524 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1257442883 + - -0.3144291218 + - -0.0 + - - 1.0888763399 + - 0.5299291877 + - 0.0 + - - -0.7318243054 + - -0.0455799 + - -0.0 + - - 2.0001843298 + - -1.3966913022 + - -0.0 + - - 3.1422050847 + - 0.0833404236 + - 0.0 + - - 1.1837375068 + - 1.615646984 + - 0.0 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index 363b258f03..b23fc93701 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.899836968837988 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.172557036 + - 0.2201994748 + - 0.2091935006 + - - -0.9409930633 + - 0.2203755215 + - -0.3171476408 + - - -0.0460654176 + - -0.7982335068 + - -0.0539590931 + - - 1.2953773361 + - -0.4961478563 + - -0.0010642856 + - - 1.8563592479 + - 0.7154311568 + - 0.1513833354 + - - -2.8875504493 + - 0.987481111 + - -0.0820825658 + - - -2.4866416477 + - -0.5494187293 + - 0.9132793374 + - - -0.5787589801 + - 0.9795081729 + - -1.0167133628 + - - 1.8780956949 + - -1.4134530585 + - -0.0892410955 + - - 2.94146831 + - 0.7978028532 + - 0.1654639348 + - - 1.2727915046 + - 1.6247979248 + - 0.2867770387 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index 9776baee87..7fe6699af0 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.106302704096578 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1930030044 + - -0.1998710086 + - -0.0 + - - 0.0201742083 + - 0.4355522041 + - -0.0 + - - -1.1699359229 + - -0.2246636951 + - 0.0 + - - 1.2503531705 + - -1.2872728778 + - 0.0 + - - 2.1159675279 + - 0.3771130434 + - -0.0 + - - -0.1159606692 + - 1.5180459173 + - -0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index ca706b64f4..9bcbaad88c 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 83.97928635695452 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5920053236 + - -0.0300102553 + - -0.0 + - - -0.7146666225 + - 0.1456428227 + - -0.0 + - - 1.2929442486 + - 0.8124028538 + - -0.0 + - - 1.0512165101 + - -1.0308812147 + - 0.0 + - - -1.6081929653 + - -0.4753170435 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 39a5fadf7b..290ac8a027 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 117.97965966678844 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8320401986 + - -3.8248e-06 + - -0.0 + - - -0.4819005414 + - -9.483e-07 + - 0.0 + - - -1.0503942023 + - 0.9373841694 + - -0.0 + - - -1.0504437404 + - -0.9373555303 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index 2b81b68cee..1e032c8122 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.62862144055959 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.120465672 + - - -0.76439622 + - -0.0 + - -0.481862688 + - - 0.76439622 + - 0.0 + - -0.481862688 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -39,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.3710085315841 + value: -53.371008531584096 class: ThermoData xyz_dict: coords: @@ -97,7 +126,7 @@ reference_data: uncertainty: 0.1 uncertainty_type: +|- units: kJ/mol - value: 917.8000000000001 + value: 917.8000000000002 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 86de3cbb30..e3330e8e22 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.206446713090637 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.67148823 + - -0.0 + - 0.9613229975 + - - -1.67383802 + - 0.0 + - -0.4512177125 + - - 0.67148823 + - -0.0 + - 0.9613229975 + - - 1.67383802 + - -0.0 + - -0.4512177125 + - - -1.21976591 + - -0.0 + - 1.9027631275 + - - 1.21976591 + - -0.0 + - 1.9027631275 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index a7baf4b59b..146875327d 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.88290419030098 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6736209007 + - -1.3074027319 + - -0.0609815415 + - - -0.6667820368 + - -1.3105520755 + - 0.0611890471 + - - -1.5029337975 + - -0.0488101725 + - 0.1120451764 + - - -0.6993097091 + - 1.1920417317 + - -0.3291902298 + - - 0.6932957457 + - 1.1951442425 + - 0.3294091487 + - - 1.5031779629 + - -0.0415125092 + - -0.1123490444 + - - 1.2121471601 + - -2.2578809566 + - -0.1205515711 + - - -1.2010511994 + - -2.2634821796 + - 0.1206111769 + - - -2.3959327427 + - -0.1689251792 + - -0.5248607986 + - - -1.8854187363 + - 0.0971961528 + - 1.1394291762 + - - -1.2520741243 + - 2.1114490095 + - -0.0817434561 + - - -0.5761113059 + - 1.1699073808 + - -1.4247767746 + - - 0.5694889503 + - 1.1716830268 + - 1.4249153407 + - - 1.2416217835 + - 2.1173320049 + - 0.0825680018 + - - 1.8837041422 + - 0.1063882003 + - -1.1401567595 + - - 2.3972116774 + - -0.1571183713 + - 0.5238303254 + 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/gammaButyrolactone.yml b/input/reference_sets/main/gammaButyrolactone.yml index 357290036a..758d644599 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.527476666952836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0983521135 + - -0.0253616472 + - 0.0781404056 + - - -0.8929164451 + - -0.0006972587 + - -0.0040294522 + - - -0.1257770195 + - -1.1454522479 + - 0.0434824793 + - - 1.2764877756 + - -0.8193614739 + - -0.1352333096 + - - 1.4057602473 + - 0.6713090583 + - 0.2383788061 + - - 0.031604477 + - 1.2102738026 + - -0.1830177976 + - - 1.8597618901 + - -1.492000479 + - 0.5050437203 + - - 1.543954822 + - -0.9984092374 + - -1.1889153039 + - - 2.2538711331 + - 1.155188606 + - -0.2626416976 + - - 1.5345267333 + - 0.7762778258 + - 1.3249957813 + - - 0.0130066457 + - 1.4942862754 + - -1.2477003127 + - - -0.3377044899 + - 2.0620234004 + - 0.3996452533 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 8c7def8ecb..2d02098ece 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.883300655280014 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4150372855 + - 1.403157388 + - -0.0971577401 + - - -0.0001689412 + - -7.8036e-05 + - 0.3822420166 + - - 1.422839014 + - -0.3420923625 + - -0.0971072609 + - - -1.0077218932 + - -1.0609984829 + - -0.0972909165 + - - -1.4236542014 + - 1.6643266826 + - 0.2584376747 + - - 0.2860136256 + - 2.1716501958 + - 0.2631567351 + - - -0.4238488057 + - 1.4429629205 + - -1.1986157004 + - - -0.0002225412 + - -0.0002275532 + - 1.4866046758 + - - 1.7377997542 + - -1.333680856 + - 0.2628850383 + - - 2.1535682088 + - 0.400448884 + - 0.2588038234 + - - 1.4624258977 + - -0.3540350346 + - -1.1986178287 + - - -2.0243222502 + - -0.8354991541 + - 0.2599955646 + - - -0.7320220754 + - -2.064387858 + - 0.2619692149 + - - -1.0352029768 + - -1.0914892667 + - -1.1987357928 + 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index 160ad43634..8896c08aa4 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.533027549526686 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2734257911 + - 0.6830889184 + - 0.1038446837 + - - 7.06297e-05 + - -0.0614467444 + - -0.3565669642 + - - 1.2735972069 + - 0.6829148948 + - 0.1038062245 + - - -0.0001094163 + - -1.4869253333 + - 0.1027768567 + - - -1.2885674314 + - 1.7110565482 + - -0.2887984644 + - - -2.1812565586 + - 0.1677021175 + - -0.2447745384 + - - -1.3094660745 + - 0.7332903872 + - 1.2028671266 + - - -0.0001068614 + - -0.0493870245 + - -1.4692339027 + - - 1.2891444018 + - 1.7104751209 + - -0.2898207309 + - - 1.3086216539 + - 0.7341100952 + - 1.2027963379 + - - 2.1813877688 + - 0.1668346408 + - -0.2438004436 + - - -0.9355281824 + - -2.0397883673 + - 0.2033394032 + - - 0.9349755084 + - -2.0400839317 + - 0.2042604076 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index d9a03efa71..dd4990d243 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.866354236911576 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.100913777 + - 0.0345131401 + - 0.1082801973 + - - 0.760109043 + - 0.6793788076 + - -0.2823920534 + - - -0.4831368567 + - 0.0035569961 + - 0.3392253065 + - - -1.7531484715 + - 0.8094639258 + - 0.005761628 + - - -0.6430559784 + - -1.457292793 + - -0.1232623243 + - - 2.2069712726 + - -0.0115034876 + - 1.2036749679 + - - 2.9475795916 + - 0.6137105624 + - -0.2896897719 + - - 2.1875592875 + - -0.990328189 + - -0.2806453399 + - - 0.7697509738 + - 1.7398438142 + - 0.0217049771 + - - 0.6509306171 + - 0.672699174 + - -1.3813069027 + - - -0.3520296755 + - 0.0044805624 + - 1.4367383159 + - - -1.669505833 + - 1.8504107367 + - 0.3540753231 + - - -2.6432103957 + - 0.361579267 + - 0.4735971199 + - - -1.9188608335 + - 0.829726554 + - -1.0836643614 + - - -0.7290432325 + - -1.5023783883 + - -1.2213365069 + - - -1.5523090037 + - -1.9061740453 + - 0.3049382361 + - - 0.2120781512 + - -2.0797870197 + - 0.1762374178 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index c1f2d07876..d5fefb4dec 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.85430998037322 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3013120693 + - -0.1994632897 + - 0.0031481263 + - - 2.84068e-05 + - 0.5388163867 + - -0.0498576365 + - - -1.3012862637 + - -0.1994424421 + - 0.0031490077 + - - 1.2878132413 + - -1.0825137437 + - -0.6595160068 + - - 2.1502941955 + - 0.4371029345 + - -0.2890162589 + - - 1.5214895853 + - -0.583493402 + - 1.0217968599 + - - -4.51795e-05 + - 1.6182432184 + - 0.1148394384 + - - -1.5209179053 + - -0.5846483764 + - 1.0214785735 + - - -2.1503775386 + - 0.4375957995 + - -0.2876515249 + - - -1.2885816738 + - -1.0817503599 + - -0.6605680663 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/meta-Xylene.yml b/input/reference_sets/main/meta-Xylene.yml index 20678b3465..07d1cc4585 100644 --- a/input/reference_sets/main/meta-Xylene.yml +++ b/input/reference_sets/main/meta-Xylene.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 75.20106419941153 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5396790884 + - -1.0367601066 + - 0.0044686057 + - - 1.2356110567 + - -0.2636087028 + - -0.0076329575 + - - 0.0066555108 + - -0.9531294489 + - 0.0026323219 + - - -1.2261946867 + - -0.2790297133 + - 0.0109107336 + - - -2.5374442238 + - -1.0409946119 + - -0.0074559848 + - - -1.2189498291 + - 1.1305633998 + - 0.0117531758 + - - -0.0082052122 + - 1.8345907412 + - -0.0004435145 + - - 1.2139460638 + - 1.1416459015 + - -0.0113443061 + - - 2.5279128008 + - -1.8469116023 + - -0.7407226641 + - - 2.7121136337 + - -1.5029819847 + - 0.9881631822 + - - 3.3971807959 + - -0.3844624955 + - -0.212792244 + - - 0.0135378192 + - -2.0470290249 + - 0.0024135447 + - - -3.2528294069 + - -0.6226794769 + - 0.7168919004 + - - -2.3909612389 + - -2.1039003777 + - 0.2322345283 + - - -3.0110123514 + - -0.9857740737 + - -1.0012008219 + - - -2.1675987321 + - 1.6724830349 + - 0.0200965401 + - - -0.0140402593 + - 2.9262124878 + - -0.0016000345 + - - 2.1551103329 + - 1.6953787591 + - -0.020812377 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index a4e8714614..dc9dbd5e06 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.629945746649168 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9643891112 + - -0.1213156174 + - -0.0001937029 + - - 0.5672376656 + - 0.519897869 + - 0.0002595337 + - - -0.5670561772 + - -0.5195976094 + - 0.0002603252 + - - -1.9644192732 + - 0.1211655746 + - -0.000187204 + - - 2.1030984006 + - -0.7565847528 + - -0.8890365839 + - - 2.7583484985 + - 0.640634378 + - -0.000759189 + - - 2.1039372636 + - -0.756319783 + - 0.8887038806 + - - 0.4583305514 + - 1.1728042192 + - 0.8833508019 + - - 0.457956883 + - 1.1729825897 + - -0.8826664212 + - - -0.4580573397 + - -1.1727648745 + - -0.8826515761 + - - -0.4583373623 + - -1.1726088255 + - 0.8833016437 + - - -2.1042343944 + - 0.7566002545 + - 0.8883461218 + - - -2.7579430198 + - -0.6412750946 + - 5.19272e-05 + - - -2.1040074393 + - 0.7556305879 + - -0.889474317 + 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index 3bb5b163ef..cc546c82e8 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.17808016677036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8928771743 + - -0.134298378 + - 0.0167468667 + - - 0.5093115497 + - 0.5296536846 + - -0.0635936967 + - - -0.643815175 + - -0.4925867007 + - 0.0337815608 + - - -2.0020768378 + - 0.1292830103 + - -0.0087949765 + - - 2.0113594201 + - -0.6797643389 + - 0.9661843714 + - - 2.0289509604 + - -0.856924638 + - -0.8030226137 + - - 2.7002441355 + - 0.6100233732 + - -0.050393912 + - - 0.4012552513 + - 1.2671664034 + - 0.7495565024 + - - 0.4145116904 + - 1.0886727135 + - -1.0085337787 + - - -0.5417550968 + - -1.2409453922 + - -0.7736343202 + - - -0.5126319745 + - -1.0705035253 + - 0.9756555776 + - - -2.8801867724 + - -0.4507222373 + - -0.294235038 + - - -2.1595278814 + - 1.1406879437 + - 0.3695846853 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index 769f626d1d..3529f557bd 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.238300904886291 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.8445851856 + - -0.3588552865 + - -9.01782e-05 + - - 2.5695306426 + - 0.5000196404 + - -0.0005259058 + - - 1.2840947205 + - -0.3447831962 + - 0.0004146637 + - - 8.26909e-05 + - 0.5009976388 + - 0.0002736813 + - - -1.2839292998 + - -0.3448146245 + - 0.0004164105 + - - -2.5694152775 + - 0.499972005 + - 0.0003804172 + - - -3.8445660647 + - -0.3588317254 + - -0.0006072891 + - - 3.8789377222 + - -1.0067972327 + - 0.8897704818 + - - 3.8774606535 + - -1.0097195808 + - -0.8878773418 + - - 4.7517974964 + - 0.2639980369 + - -0.0019314894 + - - 2.5669137569 + - 1.162497464 + - 0.8818598489 + - - 2.5664675538 + - 1.1608105101 + - -0.8841903123 + - - 1.2839427976 + - -1.0082934927 + - -0.8823523466 + - - 1.2844683437 + - -1.007471871 + - 0.8837678277 + - - -0.0001957539 + - 1.163497021 + - -0.8830954002 + - - -0.00016731 + - 1.1640402577 + - 0.8832008476 + - - -1.2845360103 + - -1.0079324094 + - 0.8834506461 + - - -1.2845966792 + - -1.0078755172 + - -0.8826893532 + - - -2.5672923025 + - 1.1612572172 + - 0.8836650319 + - - -2.566647686 + - 1.1619795753 + - -0.8823770571 + - - -3.8782414808 + - -1.0076439241 + - -0.8898822256 + - - -3.8789687457 + - -1.0088340504 + - 0.8877457592 + - - -4.7516379412 + - 0.2642612861 + - -0.0006357149 + 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='wb97mv',basis='def2tzvpd',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 62458d457f..c1d5d7d546 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.708941787515707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.2258089741 + - -0.2108724438 + - -0.0004488885 + - - 1.8932100125 + - 0.5558721761 + - 0.000309214 + - - 0.6700791356 + - -0.3766319461 + - 0.0001925902 + - - -0.6699521061 + - 0.3772249487 + - 0.0003329118 + - - -1.8928638605 + - -0.5556243727 + - 0.0003839094 + - - -3.2259549996 + - 0.2102988496 + - -0.0005087762 + - - 4.0864595965 + - 0.4748939223 + - -0.0010433417 + - - 3.3052227137 + - -0.8561808762 + - -0.889362798 + - - 3.3063510615 + - -0.8562175598 + - 0.888330239 + - - 1.8439478393 + - 1.2160991443 + - -0.8824120699 + - - 1.8444584353 + - 1.2154438532 + - 0.8835299924 + - - 0.7166532427 + - -1.037864035 + - -0.8831320679 + - - 0.716756012 + - -1.0384357977 + - 0.8830525633 + - - -0.717202286 + - 1.0385325714 + - -0.8828768106 + - - -0.717126869 + - 1.0386883627 + - 0.8833985946 + - - -1.8442635197 + - -1.2152226369 + - 0.8836113639 + - - -1.8436970988 + - -1.2159606597 + - -0.8822807735 + - - -3.3063785644 + - 0.8550090256 + - -0.8897673514 + - - -3.3071703639 + - 0.8559149102 + - 0.887993251 + - - -4.0859731353 + - -0.4763034963 + - -0.0006065561 + 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='wb97mv',basis='def2tzvpd',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 61f932060c..8d4dbac2a8 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -27,6 +27,150 @@ adjacency_list: | 25 H u0 p0 c0 {8,S} 26 H u0 p0 c0 {8,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.790616632652656 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.5008678966 + - -0.2601648101 + - -0.00063544 + - - 3.1926780277 + - 0.5477650974 + - 0.0002083783 + - - 1.9414157508 + - -0.346890984 + - -8.02039e-05 + - - 0.6252231798 + - 0.4482094501 + - 0.0005123881 + - - -0.6249597326 + - -0.4471112327 + - 0.0004561789 + - - -1.941400083 + - 0.3476117444 + - 0.0004316727 + - - -3.1921579064 + - -0.547817366 + - 0.0004500887 + - - -4.5011581527 + - 0.2588324684 + - -0.0009568306 + - - 5.3825832731 + - 0.3982288036 + - -0.0010539707 + - - 4.5597231025 + - -0.9074599004 + - -0.8896520143 + - - 4.5607398052 + - -0.9078528541 + - 0.8880210937 + - - 3.163606999 + - 1.2091792005 + - -0.8824461112 + - - 3.1640463446 + - 1.2081885456 + - 0.8836006329 + - - 1.967597029 + - -1.0099204186 + - 0.8825874517 + - - 1.9673129151 + - -1.0087998415 + - -0.8836318593 + - - 0.5987996288 + - 1.110563652 + - -0.8824723711 + - - 0.5991712168 + - 1.1101156232 + - 0.8838106027 + - - -0.599197551 + - -1.1092005153 + - -0.8827702605 + - - -0.5992026417 + - -1.1095219999 + - 0.8834142639 + - - -1.9682491936 + - 1.0098030446 + - -0.8828497116 + - - -1.9683055608 + - 1.0101095782 + - 0.8834527141 + - - -3.1636808148 + - -1.20819599 + - 0.8839011145 + - - -3.162744205 + - -1.209399735 + - -0.8820890935 + - - -4.5610390644 + - 0.9054349972 + - -0.8904104144 + - - -4.5622019901 + - 0.9068808063 + - 0.887336147 + - - -5.3820131744 + - -0.4007592011 + - -0.0010656079 + 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -177,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.83499206663605 + value: -44.83499206663603 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index 690a1339cb..ae30be67ec 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.168020634450741 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5606803375 + - -0.3288230324 + - -9.93884e-05 + - - 1.2852644898 + - 0.52958651 + - -3.98374e-05 + - - 9.01796e-05 + - -0.3154404194 + - 0.0003279074 + - - -1.2851406095 + - 0.5295224557 + - 0.0001119449 + - - -2.5606589946 + - -0.3288030656 + - -0.0001551105 + - - 3.4676040152 + - 0.2944540127 + - -0.0011255341 + - - 2.5940702699 + - -0.9788138163 + - -0.8884905119 + - - 2.5951168316 + - -0.9775802315 + - 0.8891480503 + - - 1.2821712505 + - 1.1909442647 + - -0.8833024607 + - - 1.2825249214 + - 1.1914968094 + - 0.882790292 + - - -7.09226e-05 + - -0.978558061 + - 0.8835613716 + - - -0.0001860024 + - -0.9789129102 + - -0.8826712738 + - - -1.2827276986 + - 1.191260884 + - 0.8830768905 + - - -1.2824411434 + - 1.191058887 + - -0.883022614 + - - -2.5948247886 + - -0.9780951236 + - -0.8890466821 + - - -2.5952279412 + - -0.9782415936 + - 0.8885898149 + - - -3.4674212092 + - 0.2947321884 + - -0.0003804385 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index d420e6b07f..885538569e 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 78.79042212318139 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.7434755349 + - 0.0048838011 + - -0.2442389914 + - - -2.241408425 + - -0.0062873445 + - -0.5679497634 + - - -1.3643758904 + - -0.0026383884 + - 0.7056086411 + - - 0.1170633222 + - 0.0001365364 + - 0.3835657466 + - - 0.8165275121 + - -1.2085468095 + - 0.2038793617 + - - 2.1777572785 + - -1.212074041 + - -0.1363892286 + - - 2.8625664654 + - 0.0011754001 + - -0.307497027 + - - 2.1763483191 + - 1.2138956237 + - -0.136525458 + - - 0.8148840068 + - 1.2098979445 + - 0.2037088805 + - - -4.3496904331 + - 0.0018803355 + - -1.1623401129 + - - -4.0240007839 + - -0.8779947253 + - 0.3512108459 + - - -4.0130585828 + - 0.8999489376 + - 0.3379762737 + - - -1.9798118037 + - 0.8705249814 + - -1.1820729953 + - - -1.9897677547 + - -0.8946957005 + - -1.1697471879 + - - -1.6198034601 + - 0.8822972799 + - 1.3117173481 + - - -1.6159987315 + - -0.8877626026 + - 1.313421957 + - - 0.2868104239 + - -2.1552121016 + - 0.3371106728 + - - 2.7028267181 + - -2.1604494787 + - -0.2647688558 + - - 3.9217568421 + - 0.0010118272 + - -0.5694526458 + - - 2.7013375539 + - 2.162104399 + - -0.2650128633 + - - 0.2840776884 + - 2.1556905138 + - 0.3369845943 + 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='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -147,7 +266,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.58500275049919 + value: 18.585002750499182 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index cad6c951c3..bdc85be8f5 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.055675136864659 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9990092187 + - 1.1669487003 + - -0.1526987503 + - - -2.26191e-05 + - 0.0001371265 + - 0.0002445945 + - - 0.545901781 + - -0.3951395516 + - -1.3883506911 + - - 1.1697884161 + - 0.4390691777 + - 0.9065989344 + - - -0.716755389 + - -1.2107977126 + - 0.6347350308 + - - -1.8441445477 + - 0.8767095468 + - -0.7964650481 + - - -1.4029569737 + - 1.467713019 + - 0.826662092 + - - -0.5104696444 + - 2.0441167187 + - -0.605148827 + - - 1.2617757083 + - -1.227914397 + - -1.3057065313 + - - -0.2712588501 + - -0.7123910451 + - -2.0550623072 + - - 1.0630547536 + - 0.4536672869 + - -1.8626989324 + - - 1.8982447951 + - -0.3777925917 + - 1.0284763064 + - - 1.6962025904 + - 1.3044333829 + - 0.4741551882 + - - 0.8059532906 + - 0.7248280154 + - 1.9059369818 + - - -1.554146019 + - -1.5453138156 + - 0.0025799153 + - - -0.0223775665 + - -2.0568510462 + - 0.7573838206 + - - -1.1192953584 + - -0.9525115162 + - 1.626712632 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index 2668fb3b95..0bd2a3cc6e 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 174.642578176797 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7054210326 + - -1.0652733227 + - -0.0 + - - -1.4686625475 + - 0.1348184767 + - 0.0 + - - -0.6316447808 + - 1.2445762721 + - 0.0 + - - 0.6308330453 + - 1.2445424031 + - 0.0 + - - 1.4686743772 + - 0.1354581906 + - -0.0 + - - 0.7061548133 + - -1.0651391824 + - -0.0 + - - -1.2359462824 + - -2.0202644524 + - -0.0 + - - -2.5589662399 + - 0.1321472248 + - 0.0 + - - 2.5588185137 + - 0.1343358289 + - -0.0 + - - 1.2364907589 + - -2.0201156253 + - -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='wb97mv',basis='def2tzvpd',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 b0343bac28..04e0a13e01 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.67578374225185 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9401163046 + - -0.1705573367 + - -0.0928101468 + - - 0.5717588265 + - 0.5103304256 + - 0.1031328903 + - - -0.5808591843 + - -0.4462833293 + - 0.0626300763 + - - -1.9889335785 + - 0.0420755507 + - -0.0765791989 + - - 1.986948751 + - -0.6768357087 + - -1.0683209054 + - - 2.1116663397 + - -0.9271999882 + - 0.6882575556 + - - 2.7610071708 + - 0.5600300763 + - -0.0440283792 + - - 0.4287302483 + - 1.2947566148 + - -0.6637993671 + - - 0.5804740519 + - 1.0581515139 + - 1.0710672404 + - - -0.4047310144 + - -1.4808163264 + - 0.3682985028 + - - -2.6938242045 + - -0.77950012 + - -0.2733411649 + - - -2.3423021473 + - 0.5607593781 + - 0.8395261878 + - - -2.080463405 + - 0.7772626977 + - -0.8959013956 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -100,7 +179,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.403535457934574 + value: 17.403535457934566 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index f81be1cb0b..0f822cbc55 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.57658082052288 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5641088245 + - 1.3816699287 + - -0.0151513231 + - - 0.0005131816 + - -0.0001003862 + - 0.1495943649 + - - 1.4792263395 + - -0.2025211746 + - -0.015235831 + - - -0.9149265425 + - -1.1790690816 + - -0.015131591 + - - -1.563966116 + - 1.4679993889 + - 0.4405101407 + - - 0.0898470801 + - 2.1453473312 + - 0.4368733706 + - - -0.6797642814 + - 1.6573453787 + - -1.0853670701 + - - 1.7749679066 + - -0.2435789398 + - -1.0855817624 + - - 2.0547247978 + - 0.6210486564 + - 0.4380102457 + - - 1.8127227726 + - -1.1497545924 + - 0.4392304728 + - - -1.9016282535 + - -0.99357918 + - 0.4398713181 + - - -1.1002750588 + - -1.4141874028 + - -1.0852754135 + - - -0.490853772 + - -2.0905163584 + - 0.4372749796 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index 2a4be7034d..c64a85f45a 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: + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.56317882906358 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9711836639 + - -0.0807469044 + - 0.0001071709 + - - 0.5420931162 + - 0.3983403357 + - -0.0001682165 + - - -0.5417647578 + - -0.3975071108 + - -0.0001730589 + - - -1.9713378941 + - 0.0802945688 + - 0.0001088027 + - - 2.0272113484 + - -1.1795053109 + - -0.0008890789 + - - 2.5155891435 + - 0.2890446329 + - 0.8854603224 + - - 2.5165303206 + - 0.2907150934 + - -0.8839480439 + - - 0.3963528414 + - 1.4853550814 + - -0.0002576683 + - - -0.3959118143 + - -1.4845135575 + - -0.0002476872 + - - -2.5162436311 + - -0.2916367863 + - -0.8840644579 + - - -2.5155078791 + - -0.290690709 + - 0.8851457895 + - - -2.0290650991 + - 1.17894622 + - -0.000447365 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: