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Volumn 9, Issue 10, 2007, Pages 1851-1854

How accurate are DFT treatments of organic energies?

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Indexed keywords


EID: 34249301333     PISSN: 15237060     EISSN: None     Source Type: Journal    
DOI: 10.1021/ol070354w     Document Type: Article
Times cited : (264)

References (42)
  • 22
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    • Brandas, E. J, Kryachko, E. S, Eds, Kluwer Academic Publishers: The Netherlands
    • (c) Coote, M. L.; Pross, A.; Radom, L. In Fundamental World of Quantum Chemistry; Brandas, E. J., Kryachko, E. S., Eds.; Kluwer Academic Publishers: The Netherlands, 2004; Vol. III, p 563.
    • (2004) Fundamental World of Quantum Chemistry , vol.3 , pp. 563
    • Coote, M.L.1    Pross, A.2    Radom, L.3
  • 29
    • 34249287413 scopus 로고    scopus 로고
    • The BSE reactions for all 72 compounds evaluated are given in the Supporting Information.
    • The BSE reactions for all 72 compounds evaluated are given in the Supporting Information.
  • 30
    • 34249304864 scopus 로고    scopus 로고
    • Small errors in the experimental heats of formation of methane, ethane, ethylene, and acetylene may accumulate and decrease the accuracy of the reference bond separation energies of larger molecules
    • Small errors in the experimental heats of formation of methane, ethane, ethylene, and acetylene may accumulate and decrease the accuracy of the reference bond separation energies of larger molecules.
  • 31
    • 4544285042 scopus 로고    scopus 로고
    • Neutral Thermochemical Data
    • Linstrom, P. J, Mallard, W. G, Eds, National Institute of Standards and Technology: Gaithersburg, MD
    • Afeefy, H. Y.; Liebman, J. P.; Stein, S. E. Neutral Thermochemical Data. In NIST Chemistry Webbook, NIST Standard Reference Database Number 69; Linstrom, P. J., Mallard, W. G., Eds.; National Institute of Standards and Technology: Gaithersburg, MD (http://webbook.nist.gov).
    • NIST Chemistry Webbook, NIST Standard Reference Database Number 69
    • Afeefy, H.Y.1    Liebman, J.P.2    Stein, S.E.3
  • 34
    • 0002851019 scopus 로고
    • Ziesche, P, Eschig, H, Eds, Akademie Verlag: Berlin
    • Perdew, J. P. In Electronic Structure of Solids '91; Ziesche, P., Eschig, H., Eds.; Akademie Verlag: Berlin, 1991; p 11.
    • (1991) Electronic Structure of Solids '91 , pp. 11
    • Perdew, J.P.1
  • 40
    • 34249279903 scopus 로고    scopus 로고
    • Gaussian, Inc, Wallingford, CT, Full reference given in Supporting Information
    • Frisch, M. J. et al. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004. Full reference given in Supporting Information.
    • (2004) Gaussian 03, revision , Issue.C.02
    • Frisch, M.J.1
  • 41
    • 34249311343 scopus 로고    scopus 로고
    • All computations have made use of the Gaussian 03 program with the exception of the M05-2X functional, which made use of NWChem 5.0.
    • All computations have made use of the Gaussian 03 program with the exception of the M05-2X functional, which made use of NWChem 5.0.
  • 42
    • 34249296004 scopus 로고    scopus 로고
    • Bylaska, E. J. et al. NWChem, A Computational Chemistry Package for Parallel Computers, version 5.0; Pacific Northwest National Laboratory: Richland, Washington, 2006. Full reference given in Supporting Information
    • Bylaska, E. J. et al. NWChem, A Computational Chemistry Package for Parallel Computers, version 5.0; Pacific Northwest National Laboratory: Richland, Washington, 2006. Full reference given in Supporting Information.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.