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Volumn 103, Issue 11, 1999, Pages 1653-1661

Theoretical study of X - H bond energetics (X = C, N, O, S): Application to substituent effects, gas phase acidities, and redox potentials

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0001107787     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp984369a     Document Type: Article
Times cited : (271)

References (44)
  • 18
    • 85034144405 scopus 로고    scopus 로고
    • Using GAUSSIAN 94 this option is available by choosing ROB3LYP as a keyword
    • Using GAUSSIAN 94 this option is available by choosing ROB3LYP as a keyword.
  • 20
    • 85034128670 scopus 로고    scopus 로고
    • The version of the B3LYP functional used in GAUSSIAN 94 differs slightly from the original in that the semiempirical mixing parameters determined in ref 5 used a different correlation functional. This difference is described in the GAUSSIAN 94 User's Reference
    • The version of the B3LYP functional used in GAUSSIAN 94 differs slightly from the original in that the semiempirical mixing parameters determined in ref 5 used a different correlation functional. This difference is described in the GAUSSIAN 94 User's Reference.
  • 23
    • 85034136427 scopus 로고    scopus 로고
    • note
    • 24 which uses the new parameters, and these are more accurate by comparison to experiment. However, vibrational frequencies are much more accurate with the older parameters. We therefore found it necessary to do geometry optimizations and single-point energy calculations at the minimum obtained with the newer parameters (from Spartan) and then a reoptimization and frequency determination using the older AMI parameters (from GAUSSIAN). This is an unfortunate complication in use of the AM I method for sulfur. If the above dual method is not done, the LLM results for sulfur-containing molecules deteriorate significantly.
  • 24
    • 0042415214 scopus 로고    scopus 로고
    • Wave function Inc.; Irvine, CA
    • PC Spartan Plus VI; Wave function Inc.; Irvine, CA, 1997.
    • (1997) PC Spartan Plus VI
  • 27
    • 85034147274 scopus 로고    scopus 로고
    • Analytical gradients are available for (U)B3LYP in GAUSSIAN 94 but not for (RO)B3LYP
    • Analytical gradients are available for (U)B3LYP in GAUSSIAN 94 but not for (RO)B3LYP.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.