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Volumn 101, Issue 49, 1997, Pages 9449-9456

Accurate enthalpies of formation for CrX(g), X = O, OH, and F. A computational study

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; BOND STRENGTH (CHEMICAL); COMPUTATIONAL METHODS; DISSOCIATION; ENTHALPY; IONIZATION; QUANTUM THEORY;

EID: 0031553149     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9718921     Document Type: Article
Times cited : (9)

References (53)
  • 52
    • 85033316315 scopus 로고    scopus 로고
    • note
    • In approach II, ANO-L sets, to be defined, were used, whereas in approach I the primitive sets underlying ANO-L were used.
  • 53
    • 85033301557 scopus 로고    scopus 로고
    • note
    • Based on wave functions formed at the B3LYP/TZD1P level of accuracy, the numbers are 0.38 and 0.51 for CrOH and CrF, respectively.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.