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Volumn 106, Issue 33, 2002, Pages 8038-8046

A new semiempirical approach to study ground and excited states of metal complexes in biological systems

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CARBON MONOXIDE; COMPLEXATION; GROUND STATE; POTENTIAL ENERGY;

EID: 0037158918     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp020705i     Document Type: Article
Times cited : (13)

References (48)
  • 42
    • 0011784213 scopus 로고    scopus 로고
    • note
    • All ground-state minimizations and single point calculations were performed with JAGUAR using restricted open density functional theory with B3LYP functional. The model employed is depicted in Figure 1. The basis set used is 6-31G* for all the atoms but Lacvp** for Fe, and 6-31G** for the CO and N bond to the iron. JAGUAR 4.1, Schrödinger, Inc., Portland, OR, 1991-2000.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.