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Volumn 104, Issue 11, 2000, Pages 2402-2409

Ab initio calculations of absolute pKa values in aqueous solution II. Aliphatic alcohol, thiols, and halogenated carboxylic acids

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Indexed keywords


EID: 0034704774     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp992103d     Document Type: Article
Times cited : (163)

References (39)
  • 2
    • 0003678746 scopus 로고
    • The proton: Applications to organic chemistry
    • Wasserman, H. H., Ed.; Academic Press: New York
    • Stewart, R. The Proton: Applications to Organic Chemistry: Wasserman, H. H., Ed.; Vol. 46 of Organic Chemistry, A series of Monographs. Academic Press: New York, 1985.
    • (1985) Organic Chemistry, a Series of Monographs , vol.46
    • Stewart, R.1
  • 19
    • 0042842703 scopus 로고    scopus 로고
    • note
    • PCM now allows the inclusion of correlation effects by DFT methods and by all post-Hartree - Fock methods present in Gaussian. MP2 and CASSCF optimization have been implemented but are not yet available in public versions of Gaussian.
  • 32
    • 0042842701 scopus 로고    scopus 로고
    • March, J. Advanced Organic Chemistry - Reactions, Mechanisms and Structure, 4th ed.; Wiley-Interscience: New York, 1992. Bartmess, J. E.; McIver, R. T. J. Am. Chem. Soc. 1997, 99, 4163.
    • (1997) J. Am. Chem. Soc. , vol.99 , pp. 4163
    • Bartmess, J.E.1    McIver, R.T.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.