Theoretical investigations on 1,2-ethanediol: The problem of intramolecular hydrogen bonds

Journal of Computational Chemistry

Volumn 17, Issue 2, 1996, Pages 133-147

  Reiling, Stephan ^a   Brickmann, Jürgen ^a   Schlenkrich, Michael ^b   Bopp, Philippe A ^c  

^a DARMSTADT UNIVERSITY OF TECHNOLOGY   (Germany)

^b HEWLETT PACKARD ENTERPRISE   (United States)

^c UNIVERSITÉ DE BORDEAUX   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001097440     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19960130)17:2<133::AID-JCC1>3.0.CO;2-X     Document Type: Article

References (44)

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3. This naming of the basis sets is widely used. For references, see 4-21G: J. S. Binkley, J. A. Pople, and W. J. Hehre, J. Am. Chem. Soc., 102, 939 (1980). 6-31G: W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys., 56, 2257 (1972); P. C. Hariharan and J. A. Pople, Theor. Chim. Acta, 28, 213 (1973); S. Gordon, S. Chem. Phys. Lett., 76, 163 (1980). 6-311G: R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys., 72, 650 (1980). D95: T. H. Dunning and P. J. Hay, In H. F. Schaefer III, Modern Theoretical Chemistry, vol 2, Plenum, New York, 1976. TZP: T. H. Dunning and P. J. Hay, In H. F. Schaefer III, Modern Theoretical Chemistry, Vol. 3, Plenum, New York, 1977, +: T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. v. R. Schleyer, J. Comp. Chem., 4, 294 (1983). *, p, d: M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys., 80, 3265 (1984).
4. This naming of the basis sets is widely used. For references, see 4-21G: J. S. Binkley, J. A. Pople, and W. J. Hehre, J. Am. Chem. Soc., 102, 939 (1980). 6-31G: W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys., 56, 2257 (1972); P. C. Hariharan and J. A. Pople, Theor. Chim. Acta, 28, 213 (1973); S. Gordon, S. Chem. Phys. Lett., 76, 163 (1980). 6-311G: R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys., 72, 650 (1980). D95: T. H. Dunning and P. J. Hay, In H. F. Schaefer III, Modern Theoretical Chemistry, vol 2, Plenum, New York, 1976. TZP: T. H. Dunning and P. J. Hay, In H. F. Schaefer III, Modern Theoretical Chemistry, Vol. 3, Plenum, New York, 1977, +: T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. v. R. Schleyer, J. Comp. Chem., 4, 294 (1983). *, p, d: M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys., 80, 3265 (1984).
5. This naming of the basis sets is widely used. For references, see 4-21G: J. S. Binkley, J. A. Pople, and W. J. Hehre, J. Am. Chem. Soc., 102, 939 (1980). 6-31G: W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys., 56, 2257 (1972); P. C. Hariharan and J. A. Pople, Theor. Chim. Acta, 28, 213 (1973); S. Gordon, S. Chem. Phys. Lett., 76, 163 (1980). 6-311G: R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys., 72, 650 (1980). D95: T. H. Dunning and P. J. Hay, In H. F. Schaefer III, Modern Theoretical Chemistry, vol 2, Plenum, New York, 1976. TZP: T. H. Dunning and P. J. Hay, In H. F. Schaefer III, Modern Theoretical Chemistry, Vol. 3, Plenum, New York, 1977, +: T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. v. R. Schleyer, J. Comp. Chem., 4, 294 (1983). *, p, d: M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys., 80, 3265 (1984).
6. This naming of the basis sets is widely used. For references, see 4-21G: J. S. Binkley, J. A. Pople, and W. J. Hehre, J. Am. Chem. Soc., 102, 939 (1980). 6-31G: W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys., 56, 2257 (1972); P. C. Hariharan and J. A. Pople, Theor. Chim. Acta, 28, 213 (1973); S. Gordon, S. Chem. Phys. Lett., 76, 163 (1980). 6-311G: R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys., 72, 650 (1980). D95: T. H. Dunning and P. J. Hay, In H. F. Schaefer III, Modern Theoretical Chemistry, vol 2, Plenum, New York, 1976. TZP: T. H. Dunning and P. J. Hay, In H. F. Schaefer III, Modern Theoretical Chemistry, Vol. 3, Plenum, New York, 1977, +: T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. v. R. Schleyer, J. Comp. Chem., 4, 294 (1983). *, p, d: M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys., 80, 3265 (1984).
7. This naming of the basis sets is widely used. For references, see 4-21G: J. S. Binkley, J. A. Pople, and W. J. Hehre, J. Am. Chem. Soc., 102, 939 (1980). 6-31G: W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys., 56, 2257 (1972); P. C. Hariharan and J. A. Pople, Theor. Chim. Acta, 28, 213 (1973); S. Gordon, S. Chem. Phys. Lett., 76, 163 (1980). 6-311G: R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys., 72, 650 (1980). D95: T. H. Dunning and P. J. Hay, In H. F. Schaefer III, Modern Theoretical Chemistry, vol 2, Plenum, New York, 1976. TZP: T. H. Dunning and P. J. Hay, In H. F. Schaefer III, Modern Theoretical Chemistry, Vol. 3, Plenum, New York, 1977, +: T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. v. R. Schleyer, J. Comp. Chem., 4, 294 (1983). *, p, d: M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys., 80, 3265 (1984).
8. This naming of the basis sets is widely used. For references, see 4-21G: J. S. Binkley, J. A. Pople, and W. J. Hehre, J. Am. Chem. Soc., 102, 939 (1980). 6-31G: W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys., 56, 2257 (1972); P. C. Hariharan and J. A. Pople, Theor. Chim. Acta, 28, 213 (1973); S. Gordon, S. Chem. Phys. Lett., 76, 163 (1980). 6-311G: R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys., 72, 650 (1980). D95: T. H. Dunning and P. J. Hay, In H. F. Schaefer III, Modern Theoretical Chemistry, vol 2, Plenum, New York, 1976. TZP: T. H. Dunning and P. J. Hay, In H. F. Schaefer III, Modern Theoretical Chemistry, Vol. 3, Plenum, New York, 1977, +: T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. v. R. Schleyer, J. Comp. Chem., 4, 294 (1983). *, p, d: M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys., 80, 3265 (1984).
9. This naming of the basis sets is widely used. For references, see 4-21G: J. S. Binkley, J. A. Pople, and W. J. Hehre, J. Am. Chem. Soc., 102, 939 (1980). 6-31G: W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys., 56, 2257 (1972); P. C. Hariharan and J. A. Pople, Theor. Chim. Acta, 28, 213 (1973); S. Gordon, S. Chem. Phys. Lett., 76, 163 (1980). 6-311G: R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys., 72, 650 (1980). D95: T. H. Dunning and P. J. Hay, In H. F. Schaefer III, Modern Theoretical Chemistry, vol 2, Plenum, New York, 1976. TZP: T. H. Dunning and P. J. Hay, In H. F. Schaefer III, Modern Theoretical Chemistry, Vol. 3, Plenum, New York, 1977, +: T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. v. R. Schleyer, J. Comp. Chem., 4, 294 (1983). *, p, d: M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys., 80, 3265 (1984).
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