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sm-A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

sm-A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

ID：40101782

大小：361.94 KB

页数：57页

时间：2019-07-21

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1、SupplementaryMaterial(ESI)forPCCPThisjournalis©theOwnerSocieties2011AThoroughBenchmarkofDensityFunctionalMethodsforGeneralMainGroupThermochemistry,Kinetics,andNoncovalentInteractionsSupportingInformationLarsGoerigka;bandStefanGrimmeaaTheoretischeOrganischeChemieOrganisch-ChemischesInstitutderUnive

2、rsit•atM•unsterCorrensstrae40bNRWGraduateSchoolofChemistryWilhelm-Klemm-Strae10D-48149M•unsterGermanyE-Mail:grimmes@uni-muenster.dePhone:(+49)-251-8336512February8,2011SI1SupplementaryMaterial(ESI)forPCCPThisjournalis©theOwnerSocieties2011ThisSupportingInformationcontains:Theformulaforcalulatin

3、gtheweightedtotalmeanabsolutedeviation(WTMAD)ParametersfortheDFT-D3(BJ)correctionwithcorrespondingreference(TableS1)InformationaboutthebestfunctionalsforeachsubsetofGMTKN30(TableS2)ResultsforGMTKN30with(aug-)-def2-QZVP(TablesS3-S49)WTMADsforvariousbasissetsandfunctionals(TableS50)ResultsforGM

4、TKN30forHFandtheMP2methods(TablesS51-S55)SI2SupplementaryMaterial(ESI)forPCCPThisjournalis©theOwnerSocieties2011TableS1{ParametersfortheDFT-D3(BJ)correctionwithcorrespondingreference.functionals6a1s8a2Ref.B97-D31.00.55452.26093.2297aBP861.00.39463.28224.8516aBOP1.00.48703.29503.5043thisworkBLYP1.0

5、0.42982.69964.2359amPWLYP1.00.48312.00774.5323thisworkOLYP1.00.52992.62052.8065thisworkPBE1.00.42890.78754.4407aPBEsol1.00.44662.94916.1742thisworkrevPBE1.00.52382.35503.5016aBPBE1.00.45674.07284.3908thisworkOPBE1.00.55123.38162.9444thisworkrPW86PBE1.00.46131.38454.5062aSSB1.00.09520.17445.2170t

6、hisworkrevSSB1.00.47200.43894.0986thisworkTPSS1.00.45351.94354.4752aoTPSS1.00.46342.74954.3153thisworkB3LYP1.00.39811.98894.4211aB3PW911.00.43122.85244.4693thisworkBHLYP1.00.27931.03544.9615thisworkPBE01.00.41451.21774.8593arevPBE01.00.46791.75883.7619thisworkPBE381.00.39951.46235.1405thisworkrevP

7、BE381.00.43091.47603.9446thisworkTPSSh1.00.000.42435.5253thisworkTPSS01.00.37681.25764.5865aPW6B951.00.20760.72576.3750aMPW1B951.00.19551.05086.4177thisworkPWB6K1.00.18050.93837.7627thisworkMPWB1K1.00.14740.94996

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