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Volumn 23, Issue 23, 2004, Pages 5581-5592

Comprehensive study of the thermochemistry of first-row transition metal compounds by Spin component scaled MP2 and MP3 methods

Author keywords

[No Author keywords available]

Indexed keywords

BONDING; CHEMICAL BONDS; CORRELATION METHODS; DATA REDUCTION; DISSOCIATION; PARAMETER ESTIMATION; PERTURBATION TECHNIQUES; THERMODYNAMICS;

EID: 9144254001     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om049521b     Document Type: Article
Times cited : (76)

References (149)
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    • note
    • (b) Most of the systems studied are colorless and thus have no low-lying excited states. The HOMO-LUMO gaps are typically large, i.e., >7-8 eV at the HF level of theory.
  • 39
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    • The basis sets are available from the TURBOMOLE homepage http://www.turbomole.com via FTP Server Button in the subdirectories basen, jbasen (auxiliary basis set for RIDFT calculations) and cbasen (auxiliary basis sets for RIMPn calculations).
    • TURBOMOLE Homepage
  • 43
    • 0003981385 scopus 로고
    • Liebmann, J. F., Greenberg, A., Eds.; VCH: Deerfield Beach, FL
    • (a) Del Bene, J. E. In Molecular Structure and Energetics: Bonding Models; Liebmann, J. F., Greenberg, A., Eds.; VCH: Deerfield Beach, FL, 1986; Vol. 1, pp 319-349.
    • (1986) Molecular Structure and Energetics: Bonding Models , vol.1 , pp. 319-349
    • Del Bene, J.E.1
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    • Prentice-Hall: Englewood Cliffs, NJ
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    • (1961) Quantum Chemistry
    • Pitzer, K.S.1
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    • Hyman, H.H.1
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    • and references therein
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    • Grimme, S.1
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    • (b) Organometallics 1994, 13, 2480.
    • (1994) Organometallics , vol.13 , pp. 2480
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    • (c) Organometallics 1997, 16, 1114.
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    • King, R. D., Ed.; Wiley: Chichester, England
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.