A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations. II. Thermochemical and kinetic benchmarks

Journal of Chemical Physics

Volumn 128, Issue 12, 2008, Pages

  Johnson, Erin R ^a,b   Becke, Axel D ^a  

^a DALHOUSIE UNIVERSITY   (Canada)

^b QUEEN S UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRONS; IONIZATION; ISOMERIZATION; PARAMETER ESTIMATION; THERMOCHEMISTRY;

DISPERSION CORRELATIONS; ISOMERIZATION ENERGIES;

KINETIC ENERGY;

EID: 41549116369     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2894878     Document Type: Article

References (26)

1. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 107, 1063 (1997).
2. A. D. Becke, J. Chem. Phys. 119, 2972 (2003).
3. B. J. Lynch and D. G. Truhlar, J. Phys. Chem. A 105, 2936 (2001).
4. E. R. Johnson, O. J. Clarkin, and G. A. DiLabio, J. Phys. Chem. A 107, 9953 (2003).
5. J. M. Ṕrez-Jordá and A. D. Becke, Chem. Phys. Lett. 233, 134 (1995).
6. E. R. Johnson, R. A. Wolkow, and G. A. DiLabio, Chem. Phys. Lett. 394, 334 (2004).
7. A. D. Becke, J. Chem. Phys. 122, 064101 (2005).
8. R. M. Dickson and A. D. Becke, J. Chem. Phys. 123, 111101 (2005).
9. A. D. Becke and E. R. Johnson, J. Chem. Phys. 0021-9606 10.1063/1.2139668 124, 014104 (2006); E. R. Johnson and A. D. Becke, J. Chem. Phys. 124, 174104 (2006).
10. A. D. Becke and E. R. Johnson, J. Chem. Phys. 127, 154108 (2007).
11. A. D. Becke and E. R. Johnson, J. Chem. Phys. 127, 124108 (2007).
12. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 112, 7374 (2000).
13. S. Grimme, M. Steinmetz, and M. Korth, J. Org. Chem. 72, 2118 (2007).
14. B. J. Lynch and D. G. Truhlar, J. Phys. Chem. A 107, 3898 (2003).
15. Y. Zhao, N. González-García, and D. G. Truhlar, J. Phys. Chem. A 109, 2012 (2005).
16. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 98, Revision A.6, Gaussian Inc., Pittsburgh, PA, 1998.
17. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
18. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
19. L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 114, 108 (2001).
20. A. D. Becke, Int. J. Quantum Chem., Quantum Chem. Symp. 0161-3642 23, 599 (1989); A. D. Becke and R. M. Dickson, J. Chem. Phys. 92, 3610 (1990).
21. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
22. A. D. Becke, Int. J. Quantum Chem., Quantum Chem. Symp. 28, 625 (1994).
23. A. D. Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989).
24. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
25. P. Mori-Sanchez, A. J. Cohen, and W. Yang, J. Chem. Phys. 124, 091102 (2006).
26. Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 110, 13126 (2006).