Calculation of bond dissociation energies for large molecules using locally dense basis sets

Chemical Physics Letters

Volumn 297, Issue 3-4, 1998, Pages 181-186

  DiLabio, G A ^a   Wright, J S ^a  

^a CARLETON UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000430725     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(98)01146-4     Document Type: Article

References (13)

1. W. Yang, T.-S. Lee, J. Chem. Phys. 103 (1995) 5674.
2. S. Saebø, P. Pulay, Annu. Rev. Phys. Chem. 44 (1993) 213.
3. J. Aqvist, A. Warshel, Chem. Rev. 93 (1993) 2523.
4. D.B. Chesnut, K.D. Moore, J. Comput. Chem. 10 (1989) 648.
5. A.P. Scott, L. Radom, J. Phys. Chem. 100 (1995) 16502.
6. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
7. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
8. J. Berkowitz, G.B. Ellison, D. Gutman, J. Phys. Chem. 98 (1994) 2744.
9. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheesemen, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrewski, J.V. Ortiz, J.B. Foresman, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andreas, E.S. Replogle, R. Gomperls, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzales, J.A. Pople, Gaussian-94, Revision B.3, Gaussian, Inc., Pittsburgh, PA.
10. G.A. DiLabio, D.A. Pratt, A.D. Alofaro, J.S. Wright, J. Org. Chem. (1998), submitted.
11. D.D.M. Wayner, E. Lusztyk, K.V. Ingold, P. Mulder, J. Org. Chem. 61 (1996) 6430.
12. D.F. McMillen, D.M. Golden, Annu. Rev. Phys. Chem. 33 (1982) 493.
13. M.J.S. Dewar, E.G. Zoebisch, E.F. Healy, J.J. Stewart, J. Am. Chem. Soc. 107 (1985) 3902.