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Volumn 106, Issue 6, 1997, Pages 2372-2387

Solvation and reorganization energies in polarizable molecular and continuum solvents

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0038955693     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473790     Document Type: Article
Times cited : (74)

References (90)
  • 69
    • 85033164383 scopus 로고    scopus 로고
    • note
    • GAUSSIAN 92 has two options for electrostatic charge fitting, chelp and chelpg. We found that chelpg produced reasonable results, but that chelp gave very unrealistic charges. Furthermore, when the dipole moment from the charges was constrained to match the dipole moment from the electronic structure calculation, an error in the program produced erroneous charges and a net dipole of 13 D.
  • 74
    • 85033173644 scopus 로고    scopus 로고
    • personal communication
    • L. R. Pratt. (personal communication).
    • Pratt, L.R.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.