DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kang, Jeung Ku | ko |
dc.contributor.author | Musgrave CB | ko |
dc.date.accessioned | 2013-03-04T12:11:41Z | - |
dc.date.available | 2013-03-04T12:11:41Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2001-12 | - |
dc.identifier.citation | JOURNAL OF CHEMICAL PHYSICS, v.115, no.24, pp.11040 - 11051 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://hdl.handle.net/10203/82598 | - |
dc.description.abstract | We present a new hybrid density-functional method which predicts transition state barriers with the same accuracy as CBS-APNO, and transition state barriers and enthalpies of reaction with smaller errors than B3LYP, BHandHLYP, and G2. The accuracy of the new method is demonstrated on 132 energies, including 74 transition state barriers and 58 enthalpies of reaction. For 40 reactions with reliable experimental barriers, the absolute mean deviations of the transition state barriers are 0.9, 1.0, 3.1, 3.5, and 3.6 kcal/mol for the new method and the CBS-APNO, G2, B3LYP, and BHandHLYP methods, respectively. The absolute mean deviations of the enthalpies of reaction for 38 reactions with reliable experimental enthalpies are 1.2, 1.4, 3.0, and 5.9 kcal/mol for the new method and the G2, B3LYP, and BHandHLYP methods, respectively. For the new method the maximum absolute deviations for the barriers and enthalpies of reaction are 2.6 and 5.6 kcal/mol, respectively. In addition, we present a simple scheme for a high-level correction that allows accurate determination of atomization energies. The accuracy of this scheme is demonstrated on the 55 atomization energies of the G2 test set [J. Chem. Phys. 94, 7221 (1992)]. (C) 2001 American Institute of Physics. | - |
dc.language | English | - |
dc.publisher | AMER INST PHYSICS | - |
dc.subject | POTENTIAL-ENERGY SURFACE | - |
dc.subject | KINETIC DATA EVALUATION | - |
dc.subject | SET MODEL CHEMISTRY | - |
dc.subject | GAS-PHASE ION | - |
dc.subject | AB-INITIO | - |
dc.subject | HYDROGEN ABSTRACTION | - |
dc.subject | ATMOSPHERIC CHEMISTRY | - |
dc.subject | IUPAC SUBCOMMITTEE | - |
dc.subject | EXACT-EXCHANGE | - |
dc.subject | ADIABATIC CONNECTION | - |
dc.title | Prediction of transition state barriers and enthalpies of reaction by a new hybrid density-functional approximation | - |
dc.type | Article | - |
dc.identifier.wosid | 000172683200005 | - |
dc.identifier.scopusid | 2-s2.0-0035936333 | - |
dc.type.rims | ART | - |
dc.citation.volume | 115 | - |
dc.citation.issue | 24 | - |
dc.citation.beginningpage | 11040 | - |
dc.citation.endingpage | 11051 | - |
dc.citation.publicationname | JOURNAL OF CHEMICAL PHYSICS | - |
dc.identifier.doi | 10.1063/1.1415079 | - |
dc.contributor.localauthor | Kang, Jeung Ku | - |
dc.contributor.nonIdAuthor | Musgrave CB | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | POTENTIAL-ENERGY SURFACE | - |
dc.subject.keywordPlus | KINETIC DATA EVALUATION | - |
dc.subject.keywordPlus | SET MODEL CHEMISTRY | - |
dc.subject.keywordPlus | GAS-PHASE ION | - |
dc.subject.keywordPlus | AB-INITIO | - |
dc.subject.keywordPlus | HYDROGEN ABSTRACTION | - |
dc.subject.keywordPlus | ATMOSPHERIC CHEMISTRY | - |
dc.subject.keywordPlus | IUPAC SUBCOMMITTEE | - |
dc.subject.keywordPlus | EXACT-EXCHANGE | - |
dc.subject.keywordPlus | ADIABATIC CONNECTION | - |
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