메뉴 건너뛰기




Volumn 1, Issue 1, 2005, Pages 70-77

Benchmarking the conductor-like polarizable continuum model (CPCM) for aqueous solvation free energies of neutral and ionic organic molecules

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84962361532     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct049977a     Document Type: Article
Times cited : (1026)

References (67)
  • 4
    • 0038609471 scopus 로고    scopus 로고
    • (d) Chipman, D. M. 2003, 118, 9937-9942.
    • (2003) , vol.118 , pp. 9937-9942
    • Chipman, D.M.1
  • 28
    • 84913870590 scopus 로고
    • Weast, R. C, Ed.; Chemical Rubber: Cleveland, OH
    • (b) Handbook of Chemistry and Physics; Weast, R. C, Ed.; Chemical Rubber: Cleveland, OH, 1981.
    • (1981) Handbook of Chemistry and Physics
  • 31
    • 84962453795 scopus 로고    scopus 로고
    • GAUSSIAN03 online manual of the PCM and CPCM
    • GAUSSIAN03 online manual of the PCM and CPCM: http://www.gaussian.com/g- ur/k-scrf.htm
  • 34
    • 84962392632 scopus 로고    scopus 로고
    • taken from
    • (b) Williams, R. taken from: http://icg.harvard.edu/~chem206/Fall-2001/ lectures/18-Acid-Based-Properties of Organic Molecules/pKacompilation.pdf
    • Williams, R.1
  • 35
    • 84961982801 scopus 로고    scopus 로고
    • Cluster-continuum is a hybrid approach that combines gasphase clustering by explicit solvent molecules and solvation of the cluster by the dielectric continuum: a
    • Cluster-continuum is a hybrid approach that combines gasphase clustering by explicit solvent molecules and solvation of the cluster by the dielectric continuum: (a) Pliego, J. R., Jr.; Riveros, J. M. J. Phys. Chem. A 2001, 105, 7241-7247.
    • (2001) J. Phys. Chem. A , vol.105 , pp. 7241-7247
    • Pliego Jr., J.R.1    Riveros, J.M.2
  • 42
    • 84962424862 scopus 로고    scopus 로고
    • In this paper, the authors mentioned that they used the default setting of GAUSSIAN98 and GAUSSIAN03 and that the cavity was built by the UAHF method. They, however, performed the CPCM calculation with older version of GAUSSIAN03 revision A.01. It should be noted that the later and latest versions of GAUSSIAN03 revision B and revision C build the cavity by the UA0 method. If the reader would like to use the cavity built by the UAHF method in the CPCM or PCM calculation, it is necessary to use the option, RADII=UAHF as shown in Supporting Information Figure S1
    • Thompson, J. D.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. A 2004, 108, 6532-6542. In this paper, the authors mentioned that they used the default setting of GAUSSIAN98 and GAUSSIAN03 and that the cavity was built by the UAHF method. They, however, performed the CPCM calculation with older version of GAUSSIAN03 (revision A.01). It should be noted that the later and latest versions of GAUSSIAN03 (revision B and revision C) build the cavity by the UA0 method. If the reader would like to use the cavity built by the UAHF method in the CPCM or PCM calculation, it is necessary to use the option, RADII=UAHF as shown in Supporting Information (Figure S1).
    • (2004) J. Phys. Chem. A , vol.108 , pp. 6532-6542
    • Thompson, J.D.1    Cramer, C.J.2    Truhlar, D.G.3
  • 57
    • 0010167895 scopus 로고
    • Bamford, C. H, Tipper, C. F. H, Eds.; Elsevier Science: Amsterdam
    • (d) Ester Formation and Hydrolysis; Bamford, C. H, Tipper, C. F. H, Eds.; Elsevier Science: Amsterdam, 1972; Vol. 10.
    • (1972) Ester Formation and Hydrolysis , vol.10


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.