Comparison of various density functional methods for computing bond dissociation energies

Journal of Molecular Structure: THEOCHEM

Volumn 427, Issue 1-3, 1998, Pages 171-174

  Wiener, John J M ^a   Politzer, Peter ^a  

^a UNIVERSITY OF NEW ORLEANS   (United States)

Author keywords

Bond dissociation energies; DFT; Reaction energetics

Indexed keywords

EID: 0042854778     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(97)00218-2     Document Type: Article

References (30)

1. G. Fitzgerald and J. Andzelm, J. Phys. Chem. 95 (1991) 10531.
2. A.D. Becke, J. Chem. Phys. 97 (1992) 9173.
3. J.M. Seminario, Chem. Phys. Lett. 206 (1993) 547.
4. J. Andzelm, C. Sosa and R.A. Eades, J. Phys. Chem. 97 (1993) 4664.
5. L. Deng, V. Branchadell and T. Ziegler, J. Am. Chem. Soc. 116 (1994) 10645.
6. P. Politzer, J.M. Seminario and M.E. Grice, in J.M. Seminario and P. Politzer (Eds.), Modem Density Functional Theory, Elsevier, Amsterdam, 1995, ch. 11.
7. B.S. Jursic and Z. Zdravkovski, J. Chem. Soc. Perkin, 2 (1995) 1223.
8. G. Seifert and K. Krüger, in D. Heidrich (Ed.), The Reaction Path in Chemistry: Current Approaches and Perspectives, Kluwer, Dordrecht, The Netherlands, 1995, p. 161.
9. P. Politzer, P. Lane and M.E. Grice, J. Mol. Struct. (Theochem), 365 (1996) 89.
10. G.N. Merrill, G.D. Dahlke and S.R. Kass, J. Am. Chem. Soc. 118 (1996) 4462.
11. T. Fox and P.A. Kollman, J. Phys. Chem. 100 (1996) 2950.
12. P. Politzer, J.M. Seminario and A.G. Zacarías, Mol. Phys. 89 (1996) 1511.
13. B.S. Jursic, J. Chem. Soc. Perkin, 2 (1996) 1021.
14. B.S. Jursic and R.M. Martin, Int. J. Quantum Chem. 59 (1996) 495.
15. P. Politzer, P. Lane, J. Mol. Struct. (Theochem) 388 (1996) 51.
16. J.M. Seminario, P. Politzer, H.J. Soscun, A.G. Zacarias and M. Castro, Int. J. Quant. Chem., Quant. Chem. Symp. 30 (1996) 139.
17. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Rohb, J.R. Cheeseman, T.A. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrezewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez and J.A. Pople, Gaussian 94 (Revision B.3), Gaussian Inc., Pittsburgh, PA, 1995.
18. A.D. Becke, Phys. Rev. A, 38 (1988) 3098.
19. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
20. C. Lee, W. Yang and R.G. Parr, Phys. Rev. B, 37 (1988) 785.
21. J.P. Perdew and Y. Wang, Phys. Rev. B, 45 (1992) 13244.
22. J.P. Perdew, Phys. Rev. B, 33 (1986) 8822.
23. W.J. Hehre, L. Radom, P.v.R. Schleyer and J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley-Interscience, New York, 1986.
24. S.W. Benson, J. Chem. Educ. 42 (1965) 502.
25. D.F. McMillen and D.M. Golden, Ann. Rev. Phys. Chem. 33 (1982) 493.
26. S.G. Lias, J.E. Bartmess, J.F. Liebman, J.L. Holmes, R.D. Levin and W.G. Mallard, J. Phys. Chem. Ref. Data, 17 (1988) suppl. 1.
27. D.R. Lide, Handbook of Chemistry and Physics, CRC Press, Boston, MA, 1990.
28. J. Berkowitz, G.B. Ellison and D. Gutman, J. Phys. Chem. 98 (1994) 2744.
29. S.A. Lloyd, M.E. Unstead and M.C. Lin, J. Energ. Mater. 3 (1985) 187.
30. J.A. Dean (Ed.), Lange's Handbook of Chemistry, 14th edition, McGraw-Hill, New York, 1992.