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Volumn 107, Issue 15, 2003, Pages 2716-2729

Systematic investigation of electronic and molecular structures for the first transition metal series metallocenes M(C5H5)2 (M = V, Cr, Mn, Fe, Co, and Ni)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; CONFORMATIONS; ELECTRONIC STRUCTURE; ENTHALPY; MOLECULAR STRUCTURE;

EID: 0037451988     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0219855     Document Type: Article
Times cited : (175)

References (70)
  • 55
    • 0345501795 scopus 로고    scopus 로고
    • note
    • The functional actually employed by the keyword BHandHLYP to Gaussian94 is: 0.5*Ex(LSDA) + 0.5*Ex(HF) + 0.5*Delta-Ex(B88) + Ec(LYP).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.