From cdc2f6ad01c617a6806f02ac88da175584c8cb93 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Fri, 15 May 2020 12:20:32 -0400 Subject: [PATCH 1/2] Update wB97M-V/dev2-TZVPD enthalpies Recalculate enthalpies using newly added frequency scaling factor and updated enthalpies of formation of the atoms. --- input/reference_sets/main/(E)-Diazene.yml | 2 +- input/reference_sets/main/(Methylamino)methyl.yml | 2 +- input/reference_sets/main/(Methylthio)cyclopentane.yml | 2 +- input/reference_sets/main/(Methylthio)ethane.yml | 2 +- input/reference_sets/main/(R)-(-)-2-Butanol.yml | 2 +- input/reference_sets/main/(Z)-2-Pentene.yml | 2 +- input/reference_sets/main/1-(Methylthio)butane.yml | 2 +- input/reference_sets/main/1-Butanethiol.yml | 2 +- input/reference_sets/main/1-Butene.yml | 2 +- input/reference_sets/main/1-Butyne.yml | 2 +- input/reference_sets/main/1-Hydroxyethyl.yml | 2 +- input/reference_sets/main/1-Methyl-1H-Pyrrole.yml | 2 +- input/reference_sets/main/1-Methylcyclopentene.yml | 2 +- input/reference_sets/main/1-Methylethenyl.yml | 2 +- input/reference_sets/main/1-Pentanethiol.yml | 2 +- input/reference_sets/main/1-Pentanol.yml | 2 +- input/reference_sets/main/1-Propanethiol.yml | 2 +- input/reference_sets/main/1-Propanol.yml | 2 +- input/reference_sets/main/1-Propenyl.yml | 2 +- input/reference_sets/main/1-Propynyl anion.yml | 2 +- input/reference_sets/main/1-Propynyl.yml | 2 +- input/reference_sets/main/11-Dichloroethane.yml | 2 +- input/reference_sets/main/11-Dichloroethene.yml | 2 +- input/reference_sets/main/11-Difluoroethane.yml | 2 +- input/reference_sets/main/11-Difluoroethene.yml | 2 +- input/reference_sets/main/11-Dimethoxyethane.yml | 2 +- input/reference_sets/main/111-Trichloroethane.yml | 2 +- input/reference_sets/main/12-Butadiene.yml | 2 +- input/reference_sets/main/12-Butanediamine.yml | 2 +- input/reference_sets/main/12-Diaminopropane.yml | 2 +- input/reference_sets/main/12-Dichloroethane.yml | 2 +- input/reference_sets/main/12-Difluoroacetylene.yml | 2 +- input/reference_sets/main/12-Difluoroethane.yml | 2 +- input/reference_sets/main/12-Dimethoxyethane.yml | 2 +- input/reference_sets/main/12-Ethanedithiol.yml | 2 +- input/reference_sets/main/12-Propadienyl anion.yml | 3 +-- input/reference_sets/main/13-Benzodithiole-2-thione.yml | 2 +- input/reference_sets/main/13-Butadiene.yml | 2 +- input/reference_sets/main/13-Butadiyne.yml | 2 +- input/reference_sets/main/13-Dithiane-2-thione.yml | 2 +- input/reference_sets/main/13-Propanedithiol.yml | 2 +- input/reference_sets/main/135-Triazine.yml | 2 +- input/reference_sets/main/135-Trioxane.yml | 2 +- input/reference_sets/main/14-Butanedithiol.yml | 2 +- input/reference_sets/main/14-Difluorobenzene.yml | 2 +- input/reference_sets/main/14-Dioxane.yml | 2 +- input/reference_sets/main/15-Hexadiene.yml | 2 +- input/reference_sets/main/1H-124-Triazole.yml | 2 +- input/reference_sets/main/1H-Imidazole.yml | 2 +- input/reference_sets/main/1H-Pyrazole.yml | 2 +- input/reference_sets/main/2-(Methylthio)propane.yml | 2 +- input/reference_sets/main/2-Bromoethanol.yml | 2 +- input/reference_sets/main/2-Butanethiol.yml | 2 +- input/reference_sets/main/2-Butyne.yml | 2 +- input/reference_sets/main/2-Butynedinitrile.yml | 2 +- input/reference_sets/main/2-Chlorobutane.yml | 2 +- input/reference_sets/main/2-Chloroethanol.yml | 2 +- input/reference_sets/main/2-Hydroxyethyl.yml | 2 +- input/reference_sets/main/2-Methoxypropane.yml | 2 +- input/reference_sets/main/2-Methyl-1-butanethiol.yml | 2 +- input/reference_sets/main/2-Methyl-1-propanamine.yml | 2 +- input/reference_sets/main/2-Methyl-1-propanethiol.yml | 2 +- input/reference_sets/main/2-Methyl-1-propanol.yml | 2 +- input/reference_sets/main/2-Methyl-12-propanediamine.yml | 2 +- input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml | 2 +- input/reference_sets/main/2-Methyl-2-butanethiol.yml | 2 +- input/reference_sets/main/2-Methyl-2-propanamine.yml | 2 +- input/reference_sets/main/2-Methyl-2-propanethiol.yml | 2 +- input/reference_sets/main/2-Methyl-2H-tetrazole.yml | 2 +- input/reference_sets/main/2-Methylpropanamide.yml | 2 +- input/reference_sets/main/2-Methylthiophene.yml | 2 +- input/reference_sets/main/2-Propanethiol.yml | 2 +- input/reference_sets/main/2-Propanol.yml | 2 +- input/reference_sets/main/2-Propynyl.yml | 2 +- input/reference_sets/main/2-Propynylidyne.yml | 2 +- input/reference_sets/main/22-Dimethyl-1-propanethiol.yml | 2 +- input/reference_sets/main/23-Butanedione.yml | 2 +- input/reference_sets/main/23-Dihydrothiophene.yml | 2 +- input/reference_sets/main/23-Dimethylbutane.yml | 2 +- input/reference_sets/main/25-Dihydrothiophene.yml | 2 +- input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml | 2 +- input/reference_sets/main/3-Methyl-1-butanethiol.yml | 2 +- input/reference_sets/main/3-Methyl-2-butanethiol.yml | 2 +- input/reference_sets/main/3-Methyl-2-butanone.yml | 2 +- input/reference_sets/main/3-Methylenepentane.yml | 2 +- input/reference_sets/main/3-Methylisoxazole.yml | 2 +- input/reference_sets/main/3-Methylthiophene.yml | 2 +- input/reference_sets/main/34-Dihydro-2H-pyran.yml | 2 +- input/reference_sets/main/4-Methylene-2-oxetanone.yml | 2 +- input/reference_sets/main/4-Methylthiazole.yml | 2 +- input/reference_sets/main/4-Thiazolecarbonitrile.yml | 2 +- input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml | 2 +- input/reference_sets/main/5-Methylisoxazole.yml | 2 +- input/reference_sets/main/Acetaldehyde.yml | 2 +- input/reference_sets/main/Acetaldoxime.yml | 2 +- input/reference_sets/main/Acetic acid.yml | 2 +- input/reference_sets/main/Acetone.yml | 2 +- input/reference_sets/main/Acetonyl.yml | 2 +- input/reference_sets/main/Acetyl chloride.yml | 2 +- input/reference_sets/main/Acetyl.yml | 2 +- input/reference_sets/main/Acetylene.yml | 2 +- input/reference_sets/main/Adamantane.yml | 2 +- input/reference_sets/main/Allene.yml | 2 +- input/reference_sets/main/Allyl.yml | 2 +- input/reference_sets/main/Amidogen.yml | 2 +- input/reference_sets/main/Aminomethyl.yml | 2 +- input/reference_sets/main/Aminomethylium.yml | 2 +- input/reference_sets/main/Ammonia.yml | 2 +- input/reference_sets/main/Ammonium.yml | 2 +- input/reference_sets/main/Aniline.yml | 2 +- input/reference_sets/main/Anisole.yml | 2 +- input/reference_sets/main/Azanide.yml | 2 +- input/reference_sets/main/Benzaldehyde.yml | 2 +- input/reference_sets/main/Benzene.yml | 2 +- input/reference_sets/main/Benzenethiol.yml | 2 +- input/reference_sets/main/Benzyl.yml | 2 +- input/reference_sets/main/Benzylide.yml | 2 +- input/reference_sets/main/Bicyclo1.1.0butane.yml | 2 +- input/reference_sets/main/Bromine monochloride.yml | 2 +- input/reference_sets/main/Bromine monofluoride.yml | 2 +- input/reference_sets/main/Bromine monoxide.yml | 2 +- input/reference_sets/main/Bromodifluoromethane.yml | 2 +- input/reference_sets/main/Bromotrichloromethane.yml | 2 +- input/reference_sets/main/Bromotrifluoromethane.yml | 2 +- input/reference_sets/main/Butanamide.yml | 2 +- input/reference_sets/main/Carbon dioxide.yml | 2 +- input/reference_sets/main/Carbon disulfide.yml | 2 +- input/reference_sets/main/Carbon monoxide.yml | 2 +- input/reference_sets/main/Carbonic acid.yml | 2 +- input/reference_sets/main/Carbonoxidesulfide.yml | 2 +- input/reference_sets/main/Chlorine fluoride.yml | 2 +- input/reference_sets/main/Chlorine monoxide.yml | 2 +- input/reference_sets/main/Chloro hypochlorite.yml | 2 +- input/reference_sets/main/Chloroacetylene.yml | 2 +- input/reference_sets/main/Chlorobenzene.yml | 2 +- input/reference_sets/main/Chlorodioxidanyl.yml | 2 +- input/reference_sets/main/Chloroethane.yml | 2 +- input/reference_sets/main/Chloroform.yml | 2 +- input/reference_sets/main/Chloroformyl.yml | 2 +- input/reference_sets/main/Chloromethane.yml | 2 +- input/reference_sets/main/Chloromethyl.yml | 2 +- input/reference_sets/main/Chloromethylene.yml | 3 +-- input/reference_sets/main/Chlorooxy hypochlorite.yml | 2 +- input/reference_sets/main/Chlorotrifluoromethane.yml | 2 +- input/reference_sets/main/Cyanato.yml | 2 +- input/reference_sets/main/Cyanic acid.yml | 2 +- input/reference_sets/main/Cyanic fluoride.yml | 2 +- input/reference_sets/main/Cyanide.yml | 2 +- input/reference_sets/main/Cyanogen chloride.yml | 2 +- input/reference_sets/main/Cyanogen.yml | 2 +- input/reference_sets/main/Cyclobutane.yml | 2 +- input/reference_sets/main/Cyclobutene.yml | 2 +- input/reference_sets/main/Cyclobutylamine.yml | 2 +- input/reference_sets/main/Cyclohexane.yml | 2 +- input/reference_sets/main/Cyclohexanone.yml | 2 +- input/reference_sets/main/Cyclopentadiene.yml | 2 +- input/reference_sets/main/Cyclopentanamine.yml | 2 +- input/reference_sets/main/Cyclopentane.yml | 2 +- input/reference_sets/main/Cyclopentanethiol.yml | 2 +- input/reference_sets/main/Cyclopentene.yml | 2 +- input/reference_sets/main/Cycloprop-1-enyl.yml | 2 +- input/reference_sets/main/Cycloprop-2-enyl.yml | 2 +- input/reference_sets/main/Cyclopropane.yml | 2 +- input/reference_sets/main/Cyclopropanecarbonitrile.yml | 2 +- input/reference_sets/main/Cyclopropene.yml | 2 +- input/reference_sets/main/Cyclopropenylidene.yml | 2 +- input/reference_sets/main/Diazenyl.yml | 2 +- input/reference_sets/main/Diazynium.yml | 2 +- input/reference_sets/main/Dibromine.yml | 2 +- input/reference_sets/main/Dibromophosgene.yml | 2 +- input/reference_sets/main/Dichlorine.yml | 2 +- input/reference_sets/main/Dichloroacetylene.yml | 2 +- input/reference_sets/main/Dichloromethane.yml | 2 +- input/reference_sets/main/Dichloromethyl.yml | 2 +- input/reference_sets/main/Dichloromethylene.yml | 3 +-- input/reference_sets/main/Diethyl sulfoxide.yml | 2 +- input/reference_sets/main/Diethylhydroxylamine.yml | 2 +- input/reference_sets/main/Difluorine.yml | 2 +- input/reference_sets/main/Difluorodichloromethane.yml | 2 +- input/reference_sets/main/Difluorodioxidane.yml | 2 +- input/reference_sets/main/Difluoromethylene.yml | 3 +-- input/reference_sets/main/Difluorophosgene.yml | 2 +- input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml | 2 +- input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml | 2 +- input/reference_sets/main/Dihydrogen.yml | 2 +- input/reference_sets/main/Dimethoxymethane.yml | 2 +- input/reference_sets/main/Dimethyl disulfide.yml | 2 +- input/reference_sets/main/Dimethyl ester sulfurous acid.yml | 2 +- input/reference_sets/main/Dimethyl ether.yml | 2 +- input/reference_sets/main/Dimethyl sulfate.yml | 2 +- input/reference_sets/main/Dimethyl sulfide.yml | 2 +- input/reference_sets/main/Dimethyl sulfoxide.yml | 2 +- input/reference_sets/main/Dimethylamine.yml | 2 +- input/reference_sets/main/Dinitrogen dioxide.yml | 4 ++-- input/reference_sets/main/Dinitrogen pentoxide.yml | 2 +- input/reference_sets/main/Dinitrogen tetraoxide.yml | 2 +- input/reference_sets/main/Dinitrogen trioxide.yml | 2 +- input/reference_sets/main/Dinitrogen.yml | 2 +- input/reference_sets/main/Dioxidanide.yml | 2 +- input/reference_sets/main/Dioxidanyl.yml | 2 +- input/reference_sets/main/Dioxirane.yml | 2 +- input/reference_sets/main/Dioxygen.yml | 2 +- input/reference_sets/main/Dioxymethyl.yml | 2 +- input/reference_sets/main/Disulfur monoxide.yml | 2 +- input/reference_sets/main/Disulfur.yml | 2 +- input/reference_sets/main/Ethane.yml | 2 +- input/reference_sets/main/Ethanedithioamide.yml | 2 +- input/reference_sets/main/Ethanethiol.yml | 2 +- input/reference_sets/main/Ethanol.yml | 2 +- input/reference_sets/main/Ethenol.yml | 2 +- input/reference_sets/main/Ethoxide.yml | 2 +- input/reference_sets/main/Ethoxy.yml | 2 +- input/reference_sets/main/Ethoxyacetonitrile.yml | 2 +- input/reference_sets/main/Ethoxyethene.yml | 2 +- input/reference_sets/main/Ethyl acetate.yml | 2 +- input/reference_sets/main/Ethyl bromide.yml | 2 +- input/reference_sets/main/Ethyl methyl sulfite.yml | 2 +- input/reference_sets/main/Ethyl propyl sulfide.yml | 2 +- input/reference_sets/main/Ethyl.yml | 2 +- input/reference_sets/main/Ethylbenzene.yml | 2 +- input/reference_sets/main/Ethylcyclobutane.yml | 2 +- input/reference_sets/main/Ethylene glycol.yml | 2 +- input/reference_sets/main/Ethylene.yml | 2 +- input/reference_sets/main/Ethylenediamine.yml | 2 +- input/reference_sets/main/Ethylidene.yml | 2 +- input/reference_sets/main/Ethylidyne.yml | 2 +- input/reference_sets/main/Ethynol anion.yml | 2 +- input/reference_sets/main/Fluoroacetylene.yml | 2 +- input/reference_sets/main/Fluorobenzene.yml | 2 +- input/reference_sets/main/Fluorodioxidanyl.yml | 2 +- input/reference_sets/main/Fluoroethane.yml | 2 +- input/reference_sets/main/Fluoroform.yml | 2 +- input/reference_sets/main/Fluoroformyl.yml | 2 +- input/reference_sets/main/Fluoromethylene.yml | 3 +-- input/reference_sets/main/Fluoromethylidyne.yml | 2 +- input/reference_sets/main/Fluorooxidanyl.yml | 2 +- input/reference_sets/main/Formaldehyde cation.yml | 2 +- input/reference_sets/main/Formaldehyde.yml | 2 +- input/reference_sets/main/Formate.yml | 2 +- input/reference_sets/main/Formic acid.yml | 2 +- input/reference_sets/main/Formyl anion.yml | 2 +- input/reference_sets/main/Formyl chloride.yml | 2 +- input/reference_sets/main/Formyl fluoride.yml | 2 +- input/reference_sets/main/Formyl.yml | 2 +- input/reference_sets/main/Formyloxidanyl.yml | 2 +- input/reference_sets/main/Fulminic acid.yml | 2 +- input/reference_sets/main/Fulvene.yml | 2 +- input/reference_sets/main/Furan.yml | 2 +- input/reference_sets/main/Glyoxal.yml | 2 +- input/reference_sets/main/Hydrazine.yml | 2 +- input/reference_sets/main/Hydrazinecarbothioamide.yml | 2 +- input/reference_sets/main/Hydrazino.yml | 2 +- input/reference_sets/main/Hydrazoic acid.yml | 2 +- input/reference_sets/main/Hydrogen bromide.yml | 2 +- input/reference_sets/main/Hydrogen chloride.yml | 2 +- input/reference_sets/main/Hydrogen cyanide.yml | 2 +- input/reference_sets/main/Hydrogen fluoride.yml | 2 +- input/reference_sets/main/Hydrogen isocyanide.yml | 2 +- input/reference_sets/main/Hydrogen peroxide.yml | 2 +- input/reference_sets/main/Hydrogen sulfide.yml | 2 +- input/reference_sets/main/Hydroxide.yml | 2 +- input/reference_sets/main/Hydroxyformyl.yml | 2 +- input/reference_sets/main/Hydroxyl.yml | 2 +- input/reference_sets/main/Hydroxylamine.yml | 2 +- input/reference_sets/main/Hydroxymethyl.yml | 2 +- input/reference_sets/main/Hydroxymethylene.yml | 3 +-- input/reference_sets/main/Hydroxymethylium.yml | 2 +- input/reference_sets/main/Hydroxyoxomethylium.yml | 2 +- input/reference_sets/main/Hypobromite.yml | 2 +- input/reference_sets/main/Hypobromous acid.yml | 2 +- input/reference_sets/main/Hypochlorous acid.yml | 2 +- input/reference_sets/main/Hypoflorous acid.yml | 2 +- input/reference_sets/main/Hypofluorite.yml | 2 +- input/reference_sets/main/Imidogen.yml | 2 +- input/reference_sets/main/Iminomethyl.yml | 2 +- input/reference_sets/main/Isobutene.yml | 2 +- input/reference_sets/main/Isocyanic acid.yml | 2 +- input/reference_sets/main/Isofulminic acid.yml | 2 +- input/reference_sets/main/Isoprene.yml | 2 +- input/reference_sets/main/Ketene.yml | 2 +- input/reference_sets/main/Malononitrile.yml | 2 +- input/reference_sets/main/Metadifluorobenzene.yml | 2 +- input/reference_sets/main/Methane.yml | 2 +- input/reference_sets/main/Methanethiol.yml | 2 +- input/reference_sets/main/Methanide.yml | 2 +- input/reference_sets/main/Methanimine.yml | 2 +- input/reference_sets/main/Methanol.yml | 2 +- input/reference_sets/main/Methoxide.yml | 2 +- input/reference_sets/main/Methoxy.yml | 2 +- input/reference_sets/main/Methoxyacetonitrile.yml | 2 +- input/reference_sets/main/Methyl bromide.yml | 2 +- input/reference_sets/main/Methyl fluoride.yml | 2 +- input/reference_sets/main/Methyl formate.yml | 2 +- input/reference_sets/main/Methyl hydroperoxide.yml | 2 +- input/reference_sets/main/Methyl nitrate.yml | 2 +- input/reference_sets/main/Methyl nitrite.yml | 2 +- input/reference_sets/main/Methyl propyl ether.yml | 2 +- input/reference_sets/main/Methyl.yml | 2 +- input/reference_sets/main/Methylamidogen anion.yml | 2 +- input/reference_sets/main/Methylamidogen.yml | 2 +- input/reference_sets/main/Methylamine.yml | 2 +- input/reference_sets/main/Methylcyclopentane.yml | 2 +- input/reference_sets/main/Methylene fluoride.yml | 2 +- input/reference_sets/main/Methylene.yml | 2 +- input/reference_sets/main/Methyleneamidogen anion.yml | 2 +- input/reference_sets/main/Methyleneamidogen.yml | 2 +- input/reference_sets/main/Methylidyne.yml | 2 +- input/reference_sets/main/Methylium.yml | 2 +- input/reference_sets/main/Methylperoxy anion.yml | 2 +- input/reference_sets/main/Methylperoxy.yml | 2 +- input/reference_sets/main/Methylthiirane.yml | 2 +- input/reference_sets/main/Nitrate.yml | 2 +- input/reference_sets/main/Nitric acid.yml | 2 +- input/reference_sets/main/Nitric oxide.yml | 2 +- input/reference_sets/main/Nitrilomethyl.yml | 2 +- input/reference_sets/main/Nitrite.yml | 2 +- input/reference_sets/main/Nitrobenzene.yml | 2 +- input/reference_sets/main/Nitrogen dioxide.yml | 2 +- input/reference_sets/main/Nitromethane.yml | 2 +- input/reference_sets/main/Nitronium.yml | 2 +- input/reference_sets/main/Nitrooxidanyl.yml | 2 +- input/reference_sets/main/Nitrosyl chloride.yml | 2 +- input/reference_sets/main/Nitrosyl hydride.yml | 2 +- input/reference_sets/main/Nitrous acid.yml | 2 +- input/reference_sets/main/Nitrous oxide.yml | 2 +- input/reference_sets/main/Nitroxyl.yml | 2 +- input/reference_sets/main/Nitryl chloride.yml | 2 +- input/reference_sets/main/Octasulfur.yml | 2 +- input/reference_sets/main/Orthodifluorobenzene.yml | 2 +- input/reference_sets/main/Oxetane.yml | 2 +- input/reference_sets/main/Oxirane.yml | 2 +- input/reference_sets/main/Oxoethenyl.yml | 2 +- input/reference_sets/main/Oxomethylium.yml | 2 +- input/reference_sets/main/Oxonium.yml | 2 +- input/reference_sets/main/Oxygen difluoride.yml | 2 +- input/reference_sets/main/Ozone.yml | 2 +- input/reference_sets/main/Peroxyhypochlorous acid.yml | 2 +- input/reference_sets/main/Peroxynitrous acid.yml | 2 +- input/reference_sets/main/Phenide.yml | 2 +- input/reference_sets/main/Phenol.yml | 2 +- input/reference_sets/main/Phenolate.yml | 2 +- input/reference_sets/main/Phenoxy.yml | 2 +- input/reference_sets/main/Phenyl.yml | 2 +- input/reference_sets/main/Phenylethene.yml | 2 +- input/reference_sets/main/Phenylium.yml | 2 +- input/reference_sets/main/Phosgene.yml | 2 +- input/reference_sets/main/Piperidine.yml | 2 +- input/reference_sets/main/Propadienylidene.yml | 3 +-- input/reference_sets/main/Propanamide.yml | 2 +- input/reference_sets/main/Propane.yml | 2 +- input/reference_sets/main/Propene.yml | 2 +- input/reference_sets/main/Propionaldehyde.yml | 2 +- input/reference_sets/main/Propyl.yml | 2 +- input/reference_sets/main/Propylene oxide.yml | 2 +- input/reference_sets/main/Propyne.yml | 2 +- input/reference_sets/main/Propynylidene.yml | 2 +- input/reference_sets/main/Pyridine.yml | 2 +- input/reference_sets/main/Pyrrolidine.yml | 2 +- input/reference_sets/main/S-Ethyl thioacetate.yml | 2 +- input/reference_sets/main/S-Isopropyl thioacetate.yml | 2 +- input/reference_sets/main/Succinic acid.yml | 2 +- input/reference_sets/main/Succinonitrile.yml | 2 +- input/reference_sets/main/Sulfanyl.yml | 2 +- input/reference_sets/main/Sulfur Hexafluoride.yml | 2 +- input/reference_sets/main/Sulfur dioxide.yml | 2 +- input/reference_sets/main/Sulfur monoxide.yml | 2 +- input/reference_sets/main/Sulfur trioxide.yml | 2 +- input/reference_sets/main/Sulfuric acid.yml | 2 +- input/reference_sets/main/Sulfuryl chloride.yml | 2 +- input/reference_sets/main/Tetrachloromethane.yml | 2 +- input/reference_sets/main/Tetrafluoroethylene.yml | 2 +- input/reference_sets/main/Tetrafluoromethane.yml | 2 +- input/reference_sets/main/Tetrahydro-2-methylthiophene.yml | 2 +- input/reference_sets/main/Tetrahydro-2H-pyran.yml | 2 +- input/reference_sets/main/Tetrahydro-2H-thiopyran.yml | 2 +- input/reference_sets/main/Tetrahydro-3-methylthiophene.yml | 2 +- input/reference_sets/main/Tetrahydrofuran.yml | 2 +- input/reference_sets/main/Tetrahydrothiophene.yml | 2 +- input/reference_sets/main/Tetramethylthiourea.yml | 2 +- input/reference_sets/main/Thietane.yml | 2 +- input/reference_sets/main/Thiirane.yml | 2 +- input/reference_sets/main/Thioacetamide.yml | 2 +- input/reference_sets/main/Thiophene.yml | 2 +- input/reference_sets/main/Thiourea.yml | 2 +- input/reference_sets/main/Toluene.yml | 2 +- input/reference_sets/main/Trichloromethyl.yml | 2 +- input/reference_sets/main/Trifluoromethyl.yml | 2 +- input/reference_sets/main/Trimethylamine.yml | 2 +- input/reference_sets/main/Trimethylthiirane.yml | 2 +- input/reference_sets/main/Trioxidane.yml | 2 +- input/reference_sets/main/Trioxidanyl.yml | 2 +- input/reference_sets/main/Vinoxide.yml | 2 +- input/reference_sets/main/Vinoxy.yml | 2 +- input/reference_sets/main/Vinyl anion.yml | 2 +- input/reference_sets/main/Vinyl bromide.yml | 2 +- input/reference_sets/main/Vinyl chloride.yml | 2 +- input/reference_sets/main/Vinyl ether.yml | 2 +- input/reference_sets/main/Vinyl fluoride.yml | 2 +- input/reference_sets/main/Vinyl.yml | 2 +- input/reference_sets/main/Vinylidene.yml | 3 +-- input/reference_sets/main/Water.yml | 2 +- input/reference_sets/main/cis-12-Dichloroethene.yml | 2 +- input/reference_sets/main/cyclohexene.yml | 2 +- input/reference_sets/main/gammaButyrolactone.yml | 2 +- input/reference_sets/main/iso-Butane.yml | 2 +- input/reference_sets/main/iso-Butyl.yml | 2 +- input/reference_sets/main/iso-Pentane.yml | 2 +- input/reference_sets/main/iso-Propyl.yml | 2 +- input/reference_sets/main/meta-Xylene.yml | 2 +- input/reference_sets/main/n-Butane.yml | 2 +- input/reference_sets/main/n-Butyl.yml | 2 +- input/reference_sets/main/n-Heptane.yml | 2 +- input/reference_sets/main/n-Hexane.yml | 2 +- input/reference_sets/main/n-Octane.yml | 2 +- input/reference_sets/main/n-Pentane.yml | 2 +- input/reference_sets/main/n-Propyl benzene.yml | 2 +- input/reference_sets/main/neo-Pentane.yml | 2 +- input/reference_sets/main/o-Benzyne.yml | 2 +- input/reference_sets/main/sec-Butyl.yml | 2 +- input/reference_sets/main/t-Butyl.yml | 2 +- input/reference_sets/main/trans-2-Butene.yml | 2 +- 421 files changed, 422 insertions(+), 430 deletions(-) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 6172e3c8c0..a9836b6faa 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.86511081185379 + value: 46.307184672496255 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index f0b90f4e71..6600232755 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.53103021436058 + value: 34.28777756562758 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index 6f36dfae5a..e683ae8adc 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -26,7 +26,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.093084900876473 + value: -15.22042690642929 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index e735335be2..e36f1c3458 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.350719228460022 + value: -15.09076856491086 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 b36a7949a8..cb914daca9 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -69.79013618414393 + value: -69.1265144959991 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 0b69f713f6..f2fdf68bb3 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.8992898864015615 + value: -4.697288519702275 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index 6ebb2ed84a..cfc7520b22 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.91150135861777 + value: -25.168293004773336 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index 1c7bd0a1e6..daf89981a5 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.52459346257212 + value: -22.024230398979377 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 4e7f54ea60..d148d336f7 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.42028186083851365 + value: 1.381006731909039 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index e18aee1ad7..32ca31500b 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.69068159923125 + value: 42.53404685497497 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index 8e48ffbb89..1d80e290c9 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.919158390780552 + value: -13.298765639835276 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index ecd16c8089..7fee85d1bf 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.87881789967341 + value: 24.575922621910664 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 98e14e600e..74c41c1b78 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.6639616227047718 + value: 0.6665244205153894 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index 8252d1a822..94a49ca91f 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.27670381655186 + value: 61.43390560365725 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index e14b546273..6c8531fcf9 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.75522352823887 + value: -27.013280403674624 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index 7250b94589..8670dce85c 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -70.7584187560545 + value: -69.85186265836859 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index f857c4a8d4..c3c0fb0dbf 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.35804619613472 + value: -17.099289622273037 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index f13392ee00..e8c661f3e0 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -60.417459348791844 + value: -59.994052084042735 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index e1b2d2fa0a..d29564339b 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 64.31423080914136 + value: 65.47159643329228 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index 75b8a93159..d784f5f920 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.36298973239797 + value: 65.40540315940217 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index c9aaa699f5..a850cfcb0a 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 126.50835641039272 + value: 128.54848477376788 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index 1777c262b3..5187c294b4 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.30866606854011 + value: -32.326000811672806 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index 0f0ce0a469..54c529ba0d 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.21917134779950592 + value: 1.6466024192192552 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index 4be36ef92b..fc8d4cfaf0 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -120.92938634349356 + value: -123.1050665880648 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index b9ea0bc488..57085ab439 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -85.2521091805181 + value: -86.54473138659635 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index 5feeeb2d79..4f12fea221 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -92.91048861277474 + value: -91.65914962508218 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index 1e10e1d69f..a969f9e1d1 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.134332966833774 + value: -34.45916266410932 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index 993e4be2c1..29c423d0d1 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.960964012651814 + value: 39.80352315959731 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index a498dc9261..eacd0487be 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.049507033389965 + value: -19.524727822064847 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index b94cb00556..a92848036e 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.630023115617977 + value: -15.346606101856146 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index 0becd130ae..e7c7e3f96d 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.31415520534253 + value: -32.32988333172944 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index 9e8745fd94..762836ef79 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.6806578029721843 + value: -1.0902127375294026 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index 4d674b0996..e2b77ed3ec 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -107.91604009273034 + value: -110.09058922877196 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index 0f0573d2e1..2d806feeb5 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -83.11342466945993 + value: -81.86076966320363 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index e21714f51f..aba3832c12 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.7936061286810405 + value: -4.352973471950345 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index b0c9dc5b08..17300f3e3f 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -1,6 +1,5 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 C u0 p0 c0 {2,D} {5,S} {6,S} 2 C u0 p0 c0 {1,D} {3,D} 3 C u0 p1 c-1 {2,D} {4,S} @@ -14,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.43106429538926 + value: 65.46963639417751 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index f0a047367b..86d3e78c40 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.14389036556784 + value: 64.53230236530833 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index dc46a2b265..81f18b71e5 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.64987595657859 + value: 29.494019839955385 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index 742da9268b..0fc6d70805 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 111.68933243026652 + value: 115.29830472242 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index 163bce9f30..16c2dfcfa7 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.824494457171507 + value: 29.7085441222584 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index 1d1f8a80ee..ce3d8c8266 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.25502252102457 + value: -9.57254560350444 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index 7f815c9d33..de7ddd514e 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.36832919951322 + value: 50.91497490692795 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index d4a5033c67..ac220cb910 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -113.38222785637957 + value: -110.8937821013307 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index df3bfca325..5df6dfd791 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.079807622799567 + value: -14.155569956095759 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index eddbdea346..7fdd71182d 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -76.95742295850175 + value: -74.62891629293033 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index 511495eefe..9d273da201 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -77.13435805832613 + value: -74.9928641364293 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index 37051a5379..cdac1f00c8 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.383461043297874 + value: 22.710640916217336 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index a13668ad34..5ffde3fd86 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.16870413897972 + value: 42.589989775453176 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index 0526591565..9a6c16fe56 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.639671434174844 + value: 29.5784775025839 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index b79bc3269d..dba67afb08 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.58344278855898 + value: 40.522424258504806 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index b78946e46f..665260a425 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.363239274580827 + value: -21.862521580950467 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Bromoethanol.yml b/input/reference_sets/main/2-Bromoethanol.yml index a9710bf3a9..8fad60f605 100644 --- a/input/reference_sets/main/2-Bromoethanol.yml +++ b/input/reference_sets/main/2-Bromoethanol.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -51.75605703275877 + value: -51.37807937850403 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index 52e0ca314a..9df726f4e5 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.358848686198595 + value: -23.859633944597366 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 220135696d..154c378709 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.57381224558867 + value: 37.41720319120024 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index 6bbe61cfc6..225dc08ef8 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 127.02534039538432 + value: 133.8512589236603 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index db68361bf2..659d31fea4 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.94291656104472 + value: -40.17180989152461 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index 1c03473cae..3592c810f3 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -63.620010627921424 + value: -62.74288017401577 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index 728dce82de..f12f9f7075 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.066156707857961 + value: -5.4468380381317525 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index cda25b222d..2f96c68f04 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -60.28051345460328 + value: -59.61701622893329 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index 4ba42089a0..a6a9852c13 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.05207972230327 + value: -28.310718189806842 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 4d26daa6be..45592d60f7 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.179524901708742 + value: -24.379241067655368 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index e73eefaa4d..494c00fe01 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.126405917342975 + value: -23.627039003282484 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index f6c4d9bfe5..fcbf1d586f 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -67.3236675858926 + value: -66.65979612283958 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index 37681ef5fb..017f17ea30 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.753769756807674 + value: -23.230507145586046 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index 8b89a79dc6..fcccd1de66 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.80238324458977 + value: -29.061679289234103 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index af61476d38..9d71561ec9 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.5375229826469 + value: -30.798179469344003 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index 88b7730920..269234ae2a 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.202012343021888 + value: -29.40349861027126 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 e9f3f26177..06866ae14c 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.89006837838423 + value: -26.39227003727439 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index bf96c52bb5..e37d2d90c8 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.63017315013784 + value: 67.77321761364058 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index 6d9093e585..6d8cab7d35 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -70.72312987055427 + value: -68.45202497968906 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index 70be4c1e13..592534956f 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.710158563351673 + value: 22.10818673651772 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index e8976ea12c..6a71fc4fd1 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.079288589844488 + value: -18.821493093906177 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index f0c20c5cb1..e9803ac664 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -64.62670192190275 + value: -64.20463536021953 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propynyl.yml b/input/reference_sets/main/2-Propynyl.yml index 1aa98ed2c6..6f0da19f6f 100644 --- a/input/reference_sets/main/2-Propynyl.yml +++ b/input/reference_sets/main/2-Propynyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 83.86752171537404 + value: 85.90672506282085 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propynylidyne.yml b/input/reference_sets/main/2-Propynylidyne.yml index 644b5ed851..eadb8f4b26 100644 --- a/input/reference_sets/main/2-Propynylidyne.yml +++ b/input/reference_sets/main/2-Propynylidyne.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 171.46007481225226 + value: 174.3817353463721 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index d708d3d197..7856caa737 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.83295049502483 + value: -31.093641414208875 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index 794027e0c9..21591a51a8 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -80.0316445465358 + value: -77.01434848271198 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index acd91148a5..13b50b3b88 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.440255299645536 + value: 20.71378350081469 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index cef0ae6d74..3db66d832a 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -27,7 +27,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.83533342688884 + value: -41.27684280913875 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index cc63becb49..e51acb60e3 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.69841227201343 + value: 20.97188841230611 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index 2481369046..18e2467614 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.937638903349498 + value: -19.724874089506145 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 cea6db9ab3..cedcbd1590 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.102160732192417 + value: -28.360924618251158 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index a6fba50f57..96c6bf38b6 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.449033803515086 + value: -29.708819102189356 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index 7ec42e1293..cf2a4a7b94 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -63.42669078609156 + value: -61.638688144460644 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index 49c4453648..a266affa92 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.128807008175757 + value: -11.685623787713087 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index a9d02bebf8..28bd0cf30d 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.425038320478601 + value: 9.467006518491987 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index eabfaecbff..97da874e03 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.6102005539348 + value: 22.00804683585503 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index 22823a0862..b89ec5b2b5 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.4061561397096 + value: -26.727327041560024 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index a9b840901e..d712271a69 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.81106021870497 + value: -44.906670902107784 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index 64e02fb116..bf7fd6459f 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.511775609159244 + value: 27.391680929898836 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index 4b2c6745d8..012eb4eedd 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 65.51754906592333 + value: 72.8888810789003 class: ThermoData xyz_dict: coords: 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 f0a5baf80d..cab4a89340 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.72061210108779 + value: -30.561461594475844 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index 56aecc16ee..ae3fb015e4 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.434280561953732 + value: 8.476242355142404 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index 71d8518ef7..fdecd3de0e 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.95393439636602 + value: -38.88965366100341 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index 8840fab615..9943797d7a 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.931981459190667 + value: -5.144353706456717 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index 944f5e80de..7e77719438 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -103.6279617737807 + value: -101.97454271898211 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index 69fac7cef7..ac8ec25a2d 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -52.53213452536403 + value: -51.22699390692886 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index e2f193ad87..b0d76736db 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.805325105523812 + value: -7.060625014821016 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index 2a85862061..93609f2cc0 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -59.17870625967523 + value: -57.41958531174186 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index 0c0f99abc1..70f8ad7f7f 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.4784267734293204 + value: -1.9730982703223747 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index 6ee7dce639..323bb43b09 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.37374507612324 + value: 57.73317211673704 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index a249ef3e1f..7c143e2cad 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.30790593794801 + value: -31.117634331606713 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index 1d34bb45d8..2bc81d3aad 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.430210394524806 + value: 46.03096580282722 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index d26ddf7a3a..473b0ea853 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.126695089627106 + value: 41.284406126730566 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index 5239f251aa..bffd7ac70f 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.35608494965996 + value: 43.627168180398854 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index 5fbcd6c54b..28adef03bf 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.27690308377766 + value: 33.79200491830386 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index 57bc272e70..8aa5dc7c11 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 176.75846850070795 + value: 177.2798107031972 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index f0b1833594..36abf371ea 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.211558904863605 + value: -11.377876526879536 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index 721926c0b1..d8d3b9646b 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 149.80461644318876 + value: 149.2011269945418 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index 8d20a90ede..1c1f577a11 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.654103341660182 + value: 21.477395603045046 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 20fc0ae63e..9581c9b2c6 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.276504037250003 + value: -14.347325942119362 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index a64afad19b..ce3bc177bb 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.412428022930456 + value: 31.683007490379225 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index 98255a8864..75e52923f1 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.041479730850392 + value: -5.228541986188756 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index 00e1d4aff0..c14eefd1f2 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.211436735295685 + value: 22.31263791923491 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index 0ed91810c8..93583e52e0 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.35376069809347 + value: 28.876708272393138 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 7ef45c2a94..cd9ba16e71 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.25315780093867 + value: 53.0334101080583 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index 205ad89f30..7a8ec1eccf 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: 33.87403534024413 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index 19ac47edce..45d7214a4f 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.263305519629625 + value: 53.10940001213542 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromine monochloride.yml b/input/reference_sets/main/Bromine monochloride.yml index e90fb8a039..375107bb69 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.2945308882386026 + value: 3.2966665326557334 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromine monofluoride.yml b/input/reference_sets/main/Bromine monofluoride.yml index ccdaeb6b53..afb2db3ba7 100644 --- a/input/reference_sets/main/Bromine monofluoride.yml +++ b/input/reference_sets/main/Bromine monofluoride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.043502102887357 + value: -15.621762702943151 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromine monoxide.yml b/input/reference_sets/main/Bromine monoxide.yml index d8252af0f9..f826b1be43 100644 --- a/input/reference_sets/main/Bromine monoxide.yml +++ b/input/reference_sets/main/Bromine monoxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.56771689255115 + value: 30.903338938445867 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromodifluoromethane.yml b/input/reference_sets/main/Bromodifluoromethane.yml index c135b5841a..8206930532 100644 --- a/input/reference_sets/main/Bromodifluoromethane.yml +++ b/input/reference_sets/main/Bromodifluoromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -102.64123529125068 + value: -104.86284709026984 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromotrichloromethane.yml b/input/reference_sets/main/Bromotrichloromethane.yml index 5b9a7b5517..210aab1b0e 100644 --- a/input/reference_sets/main/Bromotrichloromethane.yml +++ b/input/reference_sets/main/Bromotrichloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.369977814972195 + value: -9.741626640784592 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromotrifluoromethane.yml b/input/reference_sets/main/Bromotrifluoromethane.yml index 0ec6305588..01f6a1cbe1 100644 --- a/input/reference_sets/main/Bromotrifluoromethane.yml +++ b/input/reference_sets/main/Bromotrifluoromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -157.59796583087243 + value: -160.70617776684256 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index c611c3dce8..e8cebebe48 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -70.75426879129554 + value: -68.4830979003803 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index 00fc7a6fc6..5af5c495e3 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -94.45528336682914 + value: -92.15744792804594 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index 0bab6721b7..6bf7111124 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.377802059125354 + value: 29.35257206592699 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index edaa3aa54c..0456aec5c9 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.907580120060963 + value: -25.19953186409596 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 5a8cfecc8e..1553f315f4 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -146.97395978261451 + value: -144.97262240095387 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index e659dcc4eb..c8583beb22 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.86341385344572 + value: -32.72691727411554 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index 31e8ff9fa6..2b974feca3 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.825639957874182 + value: -14.905090254089288 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index 276a4eaea6..3c07462729 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.287674213664893 + value: 24.1221386376768 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index 1712444ad5..ef62032d2d 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.81361021625511 + value: 18.89950902291819 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index c397068cff..8702bf0d61 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.69046266229706 + value: 56.744814072720914 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index 1bde10ad85..ed0e1c52cf 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.806480541276828 + value: 14.600973803834922 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorodioxidanyl.yml b/input/reference_sets/main/Chlorodioxidanyl.yml index cdfd97d255..a7be8e1317 100644 --- a/input/reference_sets/main/Chlorodioxidanyl.yml +++ b/input/reference_sets/main/Chlorodioxidanyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.49117066704931 + value: 26.910632418338746 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index c076c4e2af..050128483c 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.252577602211424 + value: -26.963412332902482 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index fc77c00fd2..8db590eb01 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.785514609471672 + value: -24.350043870331373 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index 8ecd9a7818..0f5ba251c4 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.933475844307901 + value: -3.974496103185182 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index 4c0a8ceaa6..032f632cc6 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.002341107008068 + value: -19.954850430956938 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index 4bf9041535..7879b264c1 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.765146465442943 + value: 27.25006311178746 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index f5761c5401..44af0e6c3c 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -1,6 +1,5 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 Cl u0 p3 c0 {2,S} 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} @@ -11,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 75.40621845703328 + value: 76.33332025173104 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index ba3dc4d745..07ebc39198 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.289970190208983 + value: 31.96120751519095 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index ab67447138..ca299ecb43 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -172.04951757312944 + value: -174.6584861255629 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index cc902a60a8..b6d1d6f10a 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.56528622689514 + value: 29.43804810847686 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index 04cedb1d05..7e94ee4042 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.434796129383619 + value: -2.003929407106104 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index e9d8459195..0a2cc9a9d7 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.4460885320233858 + value: 1.4043163402952268 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index ed0287a0ff..4052ea971c 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.03183927141948 + value: 17.316766879917967 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index 73fb255c46..5ca174130b 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.73751064375492 + value: 33.27529623925952 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanogen.yml b/input/reference_sets/main/Cyanogen.yml index d526f44de8..1c56aaf11b 100644 --- a/input/reference_sets/main/Cyanogen.yml +++ b/input/reference_sets/main/Cyanogen.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 72.04229737180418 + value: 76.61747926955354 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index ea5e8e1c7f..fe6bd253e1 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.202497866353089 + value: 6.166468990449291 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index aa7b57a1e1..372de39e82 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.68181888929486 + value: 39.52819952885488 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index c73462b4e5..4f75f34d92 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.830835053766855 + value: 8.51776548367898 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index 1782cd5924..538abb60cd 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.09873595495627 + value: -28.649158770884135 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index 7d030de8c8..0f2262a607 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.52520360742618 + value: -53.605257203484385 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index 37deaa271e..e456f133a7 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.527903266983245 + value: 34.50042443499302 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 5c329d0ed9..fa68f72289 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.134380341442608 + value: -14.203457975339735 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index ce505b461f..0af951879a 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.890747323290118 + value: -17.683363398891796 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index 6e7c04ad6b..ca04bbbefc 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.559566369852273 + value: -11.929951186519807 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index c418021200..2d23b3ed7e 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.736673062797522 + value: 9.826861429178573 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index 0f7b19062a..fde1009be4 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 124.34394396146989 + value: 126.3861395931154 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index 77b98f70b5..62e1b423f3 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 113.93332518144236 + value: 115.97487500660746 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index a97fa29fa9..a3fabe17af 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.716023914784932 + value: 12.437141596485176 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index d940611b5a..11155567bb 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 41.860282430193784 + value: 45.31382523584989 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index ea7fd5ceba..1c52af42ba 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 66.62187053162826 + value: 68.22412699293724 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index 0c33fbb6a5..5574939bfb 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 113.63841822773719 + value: 116.12392861266973 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 3844238de1..a8d29dda8f 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.41658088691316 + value: 57.29577283915668 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 4978711fa0..9f1842a74b 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 244.8067724001363 + value: 246.68754563105398 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromine.yml b/input/reference_sets/main/Dibromine.yml index 7575d8c9ec..5230114dd0 100644 --- a/input/reference_sets/main/Dibromine.yml +++ b/input/reference_sets/main/Dibromine.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.681895460341994 + value: 7.185260931003623 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromophosgene.yml b/input/reference_sets/main/Dibromophosgene.yml index ebda3a7b78..4acf54812f 100644 --- a/input/reference_sets/main/Dibromophosgene.yml +++ b/input/reference_sets/main/Dibromophosgene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.277676298615564 + value: -27.06326398233071 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index 3d6cfd7e15..0d4eac5c10 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.7496140200477118 + value: -0.24868870678938254 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index 503a9f2258..3cf79dc292 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.63116814281691 + value: 58.38155826326232 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index 78288938be..9a7ef11cc7 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.68178548625991 + value: -22.939377332551956 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index 2a287b2965..96e55c961d 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.498215321486697 + value: 20.679140549977067 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index c812de80ed..69a0b641f1 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -1,6 +1,5 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 Cl u0 p3 c0 {3,S} 2 Cl u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} @@ -11,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.99276516482206 + value: 54.616122272595256 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index 5ca9913c84..88b6d6793c 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.3956607634985 + value: -46.30794834020312 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index 882c55171f..e007666f1d 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.99900832146235 + value: -29.61226446480126 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index f08174fb5e..1572253bc0 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.9508363888276188 + value: -0.7089137973187486 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index 4ba35ed984..1e5bbadc09 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -121.09636659140311 + value: -122.12673278915241 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index 6fe3d21a52..115e13b24c 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.120339907458261 + value: 7.631721154368176 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index e5ee1d0941..1f521c0c3c 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -1,6 +1,5 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 F u0 p3 c0 {3,S} 2 F u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} @@ -11,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.90803057688642 + value: -50.44324953287493 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index 5777ab3662..495bc5dea9 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -146.43638964417823 + value: -147.38123528716946 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 1b08c87501..f3a8fd027d 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.16488221267427 + value: -40.303407887349444 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index 4aeaa6b338..0578f2f3c8 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.274079545962856 + value: -32.413758402360855 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index 7a5a9be3a1..23a0bd9191 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.3532226208469873 + value: 0.4538409618167099 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index f7e4009faf..4123386567 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -84.40394376987109 + value: -83.39215306298347 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index 9cb9b28d43..d3be6cb1a8 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.73240912378732 + value: -7.288734604701201 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index 489601c04f..813192a4ac 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -111.68898444540578 + value: -108.90811759272547 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index f930f9dde8..dff8f2d666 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.904520292791766 + value: -43.72259293100451 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index fce9018962..96909e40f3 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -162.95610785960284 + value: -159.58572565942342 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index d76e1830bc..2c2f355246 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.907327444348962 + value: -9.889014187394933 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index c17979472c..6e60596931 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.60753450954112 + value: -35.003495552711406 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index 064e6efe91..b353e5805d 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.600253215761241 + value: -5.282038199181097 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen dioxide.yml b/input/reference_sets/main/Dinitrogen dioxide.yml index af1502f001..2af45fbb97 100644 --- a/input/reference_sets/main/Dinitrogen dioxide.yml +++ b/input/reference_sets/main/Dinitrogen dioxide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.1384750201032 + value: 48.78627732699499 class: ThermoData xyz_dict: coords: @@ -21,7 +21,7 @@ calculated_data: - -0.1024431763 - 0.0337055878 - - 0.5312424355 - - -0.024632855299999996 + - -0.024632855299999992 - -0.11480881989999998 - - 0.3380517243 - 0.0907318637 diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index 4c819acb47..e92328f7e8 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.9306731525213368 + value: 3.3304962914873224 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index 8e8bf92db9..48abb7ce6d 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.3337999748726761 + value: 4.3410347520299375 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index de63751481..81583a30df 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.07191082458516 + value: 22.157475805740063 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index 6aa7676a1c..a3d103276a 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.9270147085835332 + value: 0.3986949244831081 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index e7e575205a..eff7ed822f 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.927816372303827 + value: -19.20313736193902 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index 1adbf526fd..7744207f08 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.295775941641127 + value: 2.0220517379429057 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index fbef265dbc..40ba7024c6 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.140361453751015 + value: 2.5522343946748007 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index f6ea257b56..0c4ddeac09 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.9932405522836516 + value: -0.8238748939104985 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index 4097b2f945..73020c9fb5 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.670573022440493 + value: 29.080198901248938 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index 82b3475e22..6e6c64617c 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.345418606578049 + value: -7.908603550482051 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index 21d3e0cb0f..f08638522d 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.16871742870744 + value: 31.019201623152448 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index 2b6d9f5faf..eb3186f868 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.587900389859186 + value: -19.994043183338576 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 74eb77d4f7..61ebccbd71 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.170883658673946 + value: 20.83428239723947 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index 3b678c0d85..5aaf3936da 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.019543754173265 + value: -12.002270158136254 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 54b70d465f..abd5588e1a 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.39690175491793 + value: -55.215097117333016 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 5e966b8df1..7d60d692ce 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.516728603069723 + value: -28.45145721389784 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index 8b1ffcffc3..093a58619c 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.644381803465805 + value: -41.02552158466399 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index 91e44be9e3..e3fd64fc42 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.617080065271936 + value: -4.998045509032068 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index c6b190b55b..c4268f79c1 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.752408907441996 + value: -15.596468907570252 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index f9b781545f..f059102a56 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.28355128144716 + value: -32.73506638690114 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index bce34f5537..3fe700dc04 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -107.3652150807824 + value: -105.22934741644166 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl bromide.yml b/input/reference_sets/main/Ethyl bromide.yml index 24fa5be38a..a21660e6bc 100644 --- a/input/reference_sets/main/Ethyl bromide.yml +++ b/input/reference_sets/main/Ethyl bromide.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.330396538813995 + value: -15.540397112069911 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index 113e7f744f..9209317b27 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -122.59007045887974 + value: -119.56756951508966 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 fac932d72a..c054b03b43 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.30191811198339 + value: -25.558193018356146 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index 53e88feab6..068712720a 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.93249350357088 + value: 28.963476847955175 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index 1a477cd468..60a9c453bd 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.41653606520492 + value: 9.99970056628363 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index e1de512616..0784ca2b4e 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.026297248577626 + value: -6.5803754042663085 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index fad565973f..957e6549fd 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -92.25436659120945 + value: -91.48425178663067 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index f615bef923..b8a4d58c59 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.308627146487272 + value: 13.78601078246535 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index dc9c745c6a..4dda66fd63 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.895946041683752 + value: -6.852860761552833 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index ddb3fa6885..63262c92fb 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.27309883674903 + value: 84.745264383885 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index 508a01012d..6b29be67f5 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 117.81579060757812 + value: 118.72922483551572 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 2ac2c1ddb8..a1537f7d7a 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.957909553968074 + value: -7.570676695452833 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index 6c276cf823..d383d2278c 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.61784085579195 + value: 25.09238841834551 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index 5bc6ae0d0f..8e51cf7690 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.0761704656118 + value: -26.861282098059768 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index aa439037f4..e482bd9a56 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.893979478278968 + value: 8.733676438648443 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index f03784c2e6..9d28559605 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.1730861639624 + value: -66.46334288528784 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 0dbae3b64f..f0887ca786 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -166.86874390022697 + value: -170.1697951424712 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index f75b7f922e..ec5a490468 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.91843744286653 + value: -42.53837059385454 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index 790d6f2ea6..ef5e13c739 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -1,6 +1,5 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 F u0 p3 c0 {2,S} 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} @@ -11,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.068115093083804 + value: 33.415514035442435 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index 22364c8f89..37b6cf0a80 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.10098484541291 + value: 56.892740688554206 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 23e08252a6..7aabd1350a 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.125631791751445 + value: 24.379734736539014 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formaldehyde cation.yml b/input/reference_sets/main/Formaldehyde cation.yml index d08552995b..84d556b6f7 100644 --- a/input/reference_sets/main/Formaldehyde cation.yml +++ b/input/reference_sets/main/Formaldehyde cation.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 222.11181096729 + value: 222.9308257259162 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index 2560fe6c3e..6b31be1604 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.828045905721346 + value: -25.005375344893977 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index 684990db18..aa4982b391 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -111.80570986115156 + value: -109.95331807027846 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index 8e25e44f10..43141e3715 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.51961982171187 + value: -89.10676188651348 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index 080279137c..27c62db942 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.5810905144303162 + value: 4.839690252506326 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index 0a3d3473a1..abc7a4a3be 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.96220550609169 + value: -43.443848750964136 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index b766f2c512..a6cd4cc2af 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -91.96537658967365 + value: -92.0258422025191 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index b93cb396af..205664779a 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.432816123112993 + value: 10.694589993430617 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index 899433f971..d8c7454569 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.13494220833692 + value: -29.28611897519513 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index c872d26c30..e1ef26f7ff 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.80759727604458 + value: 55.23703720782287 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 1150c2644c..a732b5056b 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.068746412350784 + value: 56.16656647011417 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index 4732209337..feaf0d21ca 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.115030128658418 + value: -6.794724465515717 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index eafeb059bc..4ae019d012 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -51.343852457904 + value: -48.808162284698135 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index e07addd5a3..6e7e3e303e 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.861280888806007 + value: 20.421142592227156 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index 753a01b59c..7726300963 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.60645766565475 + value: 24.441164454356556 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index b2a3124ec9..f1980a5ae3 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.600248239734036 + value: 49.59909703739521 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index 6fbc6aa34f..998031a32f 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 65.86529685688048 + value: 68.91315364556144 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen bromide.yml b/input/reference_sets/main/Hydrogen bromide.yml index c99f6f6a69..f315b6dfd0 100644 --- a/input/reference_sets/main/Hydrogen bromide.yml +++ b/input/reference_sets/main/Hydrogen bromide.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.313666238350615 + value: -9.01063361976372 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index 4146c13abe..35a279417f 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.771692087305013 + value: -21.96938054696847 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index 73f21d6cb0..9de86a9c45 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.90145886796683 + value: 32.744044493990195 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 6391e9457c..02736f4202 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -62.64755278431637 + value: -64.42331402370397 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index 0c5a4ab9ee..7b01d905b2 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.298753547911765 + value: 44.13923296000788 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index a8d111020b..414ee2aee1 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.916423137273892 + value: -30.631302570105923 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index 019c7d66c0..382a0747de 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.231907397653075 + value: -5.700819349497152 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 060102cd3a..761a978dc7 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.439509092439557 + value: -30.302532350164505 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index 09970da565..a5517fb921 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.87521237759675 + value: -41.02262108597086 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index 131aaeaf11..9105c91892 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.345492202836159 + value: 9.482342711442854 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index 3a5be0a0ed..42ce7f620b 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.463205466702677 + value: -11.040174874099012 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index a9984065ca..884334d6ac 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.105032121092184 + value: -3.726442584909506 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index c5b5774a77..74c16a1094 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -1,6 +1,5 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 O u0 p2 c0 {2,S} {4,S} 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} @@ -12,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.7798975805147 + value: 25.602622145019083 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index 244d9c8696..40bfb97269 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 168.0877163682513 + value: 168.47137205722524 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index b750be9a46..469c22dcf2 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 140.64361738766695 + value: 142.49732546091087 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypobromite.yml b/input/reference_sets/main/Hypobromite.yml index 1612640fa6..887067d94d 100644 --- a/input/reference_sets/main/Hypobromite.yml +++ b/input/reference_sets/main/Hypobromite.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.20328378240286 + value: -22.86815177055319 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypobromous acid.yml b/input/reference_sets/main/Hypobromous acid.yml index c794a92531..053111b00a 100644 --- a/input/reference_sets/main/Hypobromous acid.yml +++ b/input/reference_sets/main/Hypobromous acid.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.000387668492253 + value: -14.10705561723485 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index 81d3f17a47..c0c6f564c9 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.95638960371059 + value: -17.564080329082437 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index d1063a71ad..f8e3e96ab0 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.830078881101677 + value: -21.017799722867895 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index 997711595c..1cf9b0f2fe 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.43913205585224 + value: -26.186101363706072 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index 3d472e717d..1acdc0905d 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.08610064840883 + value: 84.79884297642161 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index 8bc90aca18..c846f4fa75 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 67.398582637228 + value: 68.7957327619229 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index ee4a817a48..f1c883c795 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.7431763204593316 + value: -2.783772719210028 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index a991fc8ac9..bce571e17d 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.356804551772168 + value: -28.926362818872725 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index 063ce53481..78769eac9a 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 39.552045693235954 + value: 41.97981575658335 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index cd55887dea..2801dcfc53 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.187243987748936 + value: 21.272423355415665 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index 5c018605c2..e530be2413 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.635512537331842 + value: -11.688633820390148 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index 593bf0f4c1..0008675f87 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.976529689161474 + value: 63.79433473565614 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index e45d45420b..054d3c2c66 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -77.64745681710093 + value: -75.31890331227225 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index 1af27b37c8..ef01faaffa 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.88808366754594 + value: -17.537437021448387 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 0a9bea9524..94c0fd8b82 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.039550217165975 + value: -6.263991248640149 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 05c8f1dcb4..3a02c2876c 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.8626175327632 + value: 37.64923980623185 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index 25bd2fc83c..c54201b03b 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.013944812395923 + value: 20.973937962541054 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index 8a5921c325..874a7c0b3b 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.07494927837835 + value: -47.13461374278188 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index f091d22f96..8f772f547d 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.5880090181618 + value: -30.210670854550173 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index ddef498d9a..1f0cb9e0b1 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.764983986261876 + value: 3.1430835169400395 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index 317ce23cbf..76450333a9 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.174552896021181 + value: -7.2599123001136725 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl bromide.yml b/input/reference_sets/main/Methyl bromide.yml index 3ab3be0882..6d38bda52f 100644 --- a/input/reference_sets/main/Methyl bromide.yml +++ b/input/reference_sets/main/Methyl bromide.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.488303627298361 + value: -8.940074420327578 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index 1f7188415d..55323dc0f2 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.899415212426746 + value: -57.43105732501072 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index 51fc93df05..53c39f73db 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -86.4671269196057 + value: -84.81288851612149 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index 389967e3b1..29ee27ef30 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.984355753810245 + value: -29.458105850576317 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index f29ddfa4a2..1342396858 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.247079989439044 + value: -29.524289802735172 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index a8a9f0633a..3d9a3271d5 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.169273986401045 + value: -15.036034314157844 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index 3aadd05b53..09ce2509f5 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -57.37073168280597 + value: -56.70587264596875 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index 0430669f9b..d5242d1158 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.81279235216254 + value: 35.600799588062515 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index f5434714d4..89f1ffef53 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.00498848752911 + value: 33.51687714342748 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index 8480dbd555..89835f294c 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.1765386951047 + value: 40.69091869221804 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 8977793508..c6b7f00fba 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.221467875440993 + value: -6.1445805426175335 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index a8304b4409..8311594097 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.227244225904098 + value: -24.779506261443732 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index cda89fff53..d1b9223473 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -107.73367947103125 + value: -110.1492344013606 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index f5ab6b00ae..285933f3d2 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 93.95176758610631 + value: 94.18047706227806 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyleneamidogen anion.yml b/input/reference_sets/main/Methyleneamidogen anion.yml index cd1baf8538..bcd511aab6 100644 --- a/input/reference_sets/main/Methyleneamidogen anion.yml +++ b/input/reference_sets/main/Methyleneamidogen anion.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.40645410499639 + value: 46.8014594849984 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index ea10ec3c67..a1d79ee0aa 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.008685967014735 + value: 56.40638731034555 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index 99738c6653..e6319fef41 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 142.4722510716925 + value: 143.14383278255033 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index db593bacc3..187c01d37b 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 260.11417989206484 + value: 259.90421077408973 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index 6f6fb44657..b3e3d03882 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.068552174597176 + value: -22.102718341903106 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index bc6b0369b7..8e5baca448 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.7043650853380281 + value: 1.6726346416963709 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 4ee514f59f..582cfd635f 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.109525684590249 + value: 10.25593768149267 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index 1c8870d24d..b1cc56645f 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -76.27477888271864 + value: -73.3520371719578 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index d7a9394fcd..30388cf438 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.78802403574225 + value: -32.3062594891391 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index 2b07c2506a..ee5a574c26 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.0457674663627 + value: 21.793103126513284 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index dcfb7b78d9..344b6f81ae 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 110.60969153697152 + value: 112.89463895377095 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index 44410d6055..ba2aa6051c 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.43958487573784 + value: -43.10603726524544 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index ac061a75dc..b3e848b25d 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.706098275713225 + value: 17.588882046114175 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index 9208b0cc1c..62713b68e7 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.476242521756506 + value: 8.810922199259736 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index 4c0161e721..1928d9ae9b 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.23321082554334 + value: -17.09755479726836 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index d0dba8d64d..199ad531c1 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 228.9232557730971 + value: 231.26129530428742 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index a29196fddb..533fa05b07 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.426727839460668 + value: 20.345901152770782 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index 9c30f7a51e..524031527c 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.21193609501284 + value: 14.210763811985185 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index 176cbb078f..6e1d761d11 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.690277179759992 + value: 25.993462995236044 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index 091d30d5cb..e22de64c07 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.210972520506537 + value: -18.31854894503289 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index 8e0a3c0a48..7bd8eae00a 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.484980807966846 + value: 20.397763236466314 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index f260a5be32..4ba33aad53 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.98919216765818 + value: 11.85116310970982 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index f65059b59b..ef496e422e 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.5742620563122978 + value: 3.1618997571503753 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index 74a9430d67..28ce47ff18 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.599000500491352 + value: 23.002627832981705 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 3d7f31c7e9..49c44c7953 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -73.58760688951092 + value: -71.2587499773347 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index c87b43c08d..7a4e14b5c6 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.7551992211902 + value: -20.44487365563404 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index d6b15d91eb..fbb9f7d0a5 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.395856384790324 + value: -12.328563210501581 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index 132ab04308..882b3ba50d 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.207348241485 + value: 42.59446796174035 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index 7de154514e..6c7436eca0 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 198.26007168678154 + value: 199.52575823224242 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index 9835e58996..6a9998353a 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 144.01526869373205 + value: 143.27184933664017 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index 66951e8f62..954e625971 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.324309635685996 + value: 3.250263083746486 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index 8c369b9c8c..5ac8a6500c 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.5993459680457 + value: 44.35430327268652 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index 2c914ce5e6..145f6d5edb 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.5549263341196978 + value: 0.42348076843627186 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index 40160942d2..c8e5fdf7c6 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.563305080324728 + value: -2.0852452975494824 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index 1c912d0b8d..c66c9807fc 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.27764404263912 + value: 58.81630580354656 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 24168ee290..23f706c8dd 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.181929251476685 + value: -19.494615083529514 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index 1fbd3c488f..e390ed63aa 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.31804049917583 + value: -34.19176079283686 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 788dfef699..b532e60f2d 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.771089156977746 + value: 15.89841470215002 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index e95c983c83..948585d2de 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 79.16526379638167 + value: 83.70631110716451 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 2f21f9ecf7..352677aad0 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.44058269643035 + value: 39.907198094123586 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index fb4d185aba..41f3650d23 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 265.63327530609445 + value: 270.1708803466741 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 33e9ace731..4407add474 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -54.52796401815006 + value: -52.31530680294324 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 9f2c9a7f06..22ae146410 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.312183908283751 + value: -12.380126452798155 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index bfca552ede..37e3522480 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -1,6 +1,5 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 C u0 p0 c0 {2,D} {4,S} {5,S} 2 C u0 p0 c0 {1,D} {3,D} 3 C u0 p1 c0 {2,D} @@ -13,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 131.7019774430201 + value: 134.18565195551457 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index 08b6ee6a59..a51b51b17a 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -64.59833933791883 + value: -62.56840903314525 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index a9f3ebad23..5a95da184b 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.761436500942605 + value: -24.925902129329504 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index 1ce3e122a0..2cd96444e5 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.211255187015893 + value: 5.92992241486371 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index 5fbe6045ca..6560a9286f 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.44236628340281 + value: -44.13615237828114 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index 671c2dd962..d88cfb84f9 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.090669065812968 + value: 24.363330570798897 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index 13540000b6..f1e67ff4e5 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.54707425477537 + value: -22.239327971466007 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index 121adf943d..12f25fe449 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.218038150032335 + value: 46.81944535949789 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index a10ac16a6a..a1213e7801 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 127.94447131327983 + value: 130.42060990028835 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index 1b4c9a2c87..f216e0967d 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.564202408027807 + value: 34.14715555255858 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 21fea76152..80987793a4 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.642821829988738 + value: -1.9527295712068522 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index c77d2d2e41..3365d87f44 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -57.0475427288405 + value: -54.07493897523365 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index e7ba4937ec..a77bf805e5 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -63.66038248162425 + value: -60.44714858416138 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index 06d9112a76..3d966a5f46 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -198.56791621812647 + value: -194.37144656734614 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index cd57e9e900..817412df16 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 47.40630432055625 + value: 52.46616110502444 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index cd3051709f..58a86dcbe5 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.047471688854394 + value: 34.023460209971674 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index 52366332ee..d5d7c7bc52 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -291.31841045017944 + value: -297.86168184008517 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index 9758efc1dd..8c7c94863c 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -69.06301413581262 + value: -66.46567672877201 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index 443048fef9..b0650a185a 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.22040282027767516 + value: 2.2303297691930433 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index c413afe173..e1e32314cf 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.79498107378936 + value: -87.60962538860817 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index 2e170bb2ba..0a9859b60d 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -170.1176957419471 + value: -167.23110614278832 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index 2b04cea077..71e7bc52c4 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -83.01242097518688 + value: -79.91145138726344 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index c66f451f08..3e4b321af5 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.612207151040856 + value: -22.484841183772375 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index 7066d406df..1920bbac27 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -163.97035142125875 + value: -167.03347507301643 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index 93ff897e8e..40d55d8be4 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -224.04000020059925 + value: -228.22746365379183 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index 91f3efbea2..6069d54678 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.62256911505427 + value: -14.991071030592815 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index 3926d6498d..a9b6df022c 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -54.28050729190304 + value: -52.48490992169446 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 1204ed3ab8..d600771f7f 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.728818377414218 + value: -15.09612611187463 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index 7a4c0f8286..6504a8891b 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.4084485464633 + value: -14.777091231636064 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index 1eeea0aeff..9a01089b49 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.75508118294896 + value: -43.20177360713183 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index dfb2e4dc45..954b80abd4 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.292536317376369 + value: -7.901526836644579 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index 765ee1ea79..d8963bfb21 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -27,7 +27,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.9733160359056425 + value: 7.049148807556686 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index df44855836..fe1687c68e 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.156370269085532 + value: 14.304655551829432 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index b549405728..a3fc202213 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.45675177460293 + value: 18.362497353215325 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index 8613d0cc0d..38a3dd16fd 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.8332863045667782 + value: 1.7947234805506318 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index f0f1fcef2c..3939546b17 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.405000952062437 + value: 29.562675798009618 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index 1b84b4ecc8..27e1dbe3e9 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.2563372315846935 + value: 0.8542647050309883 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index 32a314a35e..d36367fc79 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.449262516671011 + value: 14.790439684442202 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index 2cdec41d9c..21aaa84737 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.839831270718163 + value: 16.715617442402753 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index 3ae89505b1..448583ffe7 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -112.71546310681822 + value: -115.57661542081405 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index 4fab535129..0e38e2ec0c 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.850257563137761 + value: -7.291712593627886 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index 3b29b6df12..7f88ed511f 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.973426134218374 + value: -5.346205937861947 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index 18ab73e9ce..486e14c08f 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.204689567084166 + value: -20.33343621468648 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index e81bab92f3..4a1464598b 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.272352319312104 + value: 7.584586917077667 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index 4e4953aaf3..87c6ea9528 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.659826728738906 + value: -36.156389429030845 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index cc98624a48..5f6378b819 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.551789695180928 + value: 4.0560282663399665 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index 628ddb7974..31f5695741 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.762513651873576 + value: 57.67708470379549 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl bromide.yml b/input/reference_sets/main/Vinyl bromide.yml index 2e94a6b84f..2cab3d9d7e 100644 --- a/input/reference_sets/main/Vinyl bromide.yml +++ b/input/reference_sets/main/Vinyl bromide.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.86150889776072 + value: 18.534357034008266 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index 216d456135..8328d0ad65 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.944873485280085 + value: 6.116874992981327 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index a53656dbf8..fa01e85295 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.674020161120137 + value: -1.2426202763568692 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index a0765f58f0..3457fcd1f2 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.36289731828119 + value: -34.77028670352979 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index 63ba8f3609..ed9b8a26d4 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.49365666946144 + value: 72.40896697140961 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index bc698ee838..e55dff0495 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -1,6 +1,5 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 C u0 p0 c0 {2,D} {3,S} {4,S} 2 C u0 p1 c0 {1,D} 3 H u0 p0 c0 {1,S} @@ -12,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 96.11494338274596 + value: 97.47027410389452 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index 059888b946..ebe6900a59 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.42338909690702 + value: -55.726623958191915 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index 80acfe584c..538ef959f4 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.1581472522110803 + value: 0.7086159410667436 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index 6a7a6a14fa..3bfb3a0a4d 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.8082054838888784 + value: 0.5243964539415804 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/gammaButyrolactone.yml b/input/reference_sets/main/gammaButyrolactone.yml index e5ef91082f..ead8fc83ec 100644 --- a/input/reference_sets/main/gammaButyrolactone.yml +++ b/input/reference_sets/main/gammaButyrolactone.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.70634479888048 + value: -87.68184485527682 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 6c3c8814dd..a90309a7cf 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.68916912447369 + value: -31.613253192178334 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index dd1006cc8a..83a2fad9b8 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.74373661556668 + value: 18.257254124410654 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index 394005d608..126f5b2824 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.30323585489375 + value: -35.98564745782486 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index 560f86cda7..1ca160f643 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.627804534004024 + value: 20.900369444773247 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/meta-Xylene.yml b/input/reference_sets/main/meta-Xylene.yml index 3c88194f68..2845acc8ff 100644 --- a/input/reference_sets/main/meta-Xylene.yml +++ b/input/reference_sets/main/meta-Xylene.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.691444557749412 + value: 7.272598292692376 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index 2ad1b5d20d..1e20003a40 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.026199438602603 + value: -29.949164904698705 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index 5df10e5a45..ba0dac425b 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.833445744491897 + value: 19.347679160260387 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index f68c155afd..4a1c601738 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -30,7 +30,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.587999098014905 + value: -44.78616890910463 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index 108938d907..31b8c788ae 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -27,7 +27,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.40592180824651 + value: -39.84570410469615 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index e99ff31aa3..64e36fd81b 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -50.81568605886133 + value: -49.772301397793456 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index 9aa9069b3f..c3edbdb1e3 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.16905447733862 + value: -34.85037598848338 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index 58944d992b..da6ba72198 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -28,7 +28,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.04849407275763361 + value: 4.776202152484457 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index 77fa27f397..9e63e2c0bb 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.673304794106876 + value: -39.35749920583681 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index c83c4d6f9a..73f685dfe4 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 112.64095349850295 + value: 117.62315739452363 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index 4a27fba47d..d4c3917950 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.660085993842165 + value: 16.1742575162587 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index fa418645db..0ece582775 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.852141797197866 + value: 12.366138703074427 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index 02a2a67393..a3d9f07bbc 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.4256181420173615 + value: -1.46597529273378 class: ThermoData xyz_dict: coords: From 1c2cb8078a498bc727c02ac72e3ace96f648b57c Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Tue, 19 May 2020 19:38:00 -0400 Subject: [PATCH 2/2] Add BACs for wB97M-V/def2-TZVPD --- 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 569b3adda7..9753a9db73 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -343,6 +343,54 @@ # Petersson-type bond additivity correction parameters pbac = { + 'wb97m-v/def2-tzvpd': { + 'Br-Br': 0.19762625828891967, + 'Br-C': 0.0848386400220219, + 'Br-Cl': 0.15433729143604502, + 'Br-F': 1.5562751312414296, + 'Br-H': 0.5091995853468934, + 'Br-O': -1.2222718473448562, + 'C#C': -2.6333517358716074, + 'C#N': -1.1891707349599723, + 'C#O': -1.215860105311311, + 'C-C': -0.05226007028362786, + 'C-Cl': 0.09558762500517512, + 'C-F': 1.6582705817352583, + 'C-H': -0.015230368552874076, + 'C-N': 0.8471891686957208, + 'C-O': -0.021693239598535263, + 'C-S': -0.1191417160517281, + 'C=C': -0.8011042710161546, + 'C=N': -0.23206068618311051, + 'C=O': -0.6910897382942571, + 'C=S': -1.4020983578785324, + 'Cl-Cl': 0.24868870678938254, + 'Cl-F': 1.588407653706879, + 'Cl-H': -0.06049517004874261, + 'Cl-N': 0.922876676767388, + 'Cl-O': -0.10542855871411205, + 'Cl-S': -0.2674684833976406, + 'F-F': 0.7089137973187486, + 'F-H': -0.7597643701774928, + 'F-O': 0.6427703938288966, + 'F-S': 1.027058509357725, + 'H-H': -0.4538409618167099, + 'H-N': 0.3284220483694326, + 'H-O': -0.3473580736328166, + 'H-S': 1.0435063874922659, + 'N#N': 0.4477834208000936, + 'N-N': 2.431233241469952, + 'N-O': 1.0857765391156249, + 'N=N': 1.2311291314929316, + 'N=O': -2.3786741687514894, + 'O-O': -0.8512351871083382, + 'O-S': -1.2993646540358808, + 'O=O': -9.627829079842034, + 'O=S': -2.1764234137928207, + 'S-S': 0.14451549996128293, + 'S=S': -3.3088544888800038 + }, + # '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') 'ccsd(t)-f12/cc-pvdz-f12': { @@ -417,7 +465,43 @@ } # Melius-type bond additivity correction parameters -mbac = {} +mbac = { + + 'wb97m-v/def2-tzvpd': { + 'atom_corr': { + 'Br': -1.2695870372311282, + 'C': -0.41831455346486784, + 'Cl': -0.9668659220534257, + 'F': -2.7275253044953924, + 'H': -0.8200316348504882, + 'N': -1.9269818500786031, + 'O': -1.206744025788695, + 'S': -1.4991185968271594 + }, + 'bond_corr_length': { + 'Br': 1081.1148037984142, + 'C': 0.9858840552307961, + 'Cl': 14.151444951344404, + 'F': 53.6707084995797, + 'H': 0.10487186564866918, + 'N': 7.094834459077108, + 'O': 116.68503544110494, + 'S': 282.86847253847486 + }, + 'bond_corr_neighbor': { + 'Br': 0.06467391356190468, + 'C': -0.04830920590148631, + 'Cl': 0.014012578578980438, + 'F': 0.05338662933262356, + 'H': 0.011064347960176614, + 'N': -0.23355411504189197, + 'O': -0.10296348874624164, + 'S': -0.07871595377971335 + }, + 'mol_corr': -1.4468194601410471 + }, + +} # Frequency scale factors