A cost-effective basis-set extrapolation scheme: Application to the energetics of homolytic bond dissociation

Journal of Molecular Structure: THEOCHEM

Volumn 811, Issue 1-3, 2007, Pages 361-372

  Agapito, Filipe ^a,b   Costa Cabral, Benedito J ^a,b   Martinho Simões, José A ^b  

^a UNIVERSITY OF LISBON   (Portugal)

^b UNIVERSITY OF LISBON   (Portugal)

Author keywords

31.15.Dv; 31.15.Ew; 33.15. e; 33.15.Fm; Basis set extrapolation; Bond dissociation enthalpies

Indexed keywords

EID: 34248203718     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2006.12.050     Document Type: Article

References (42)

1. Luo Y.-R. Handbook of Bond Dissociation Energies in Organic Compounds (2003), CRC Press, Boca Raton
2. Blanksby S.J., and Ellison G.B. Acc. Chem. Res. 36 (2003) 255
3. Ruscic B., Boggs J.E., Burcat A., Császár A.G., Demaison J., Janoschek R., Martin J.M.L., Morton M.L., Rossi M.J., Stanton J.F., Szalay P.G., Westmoreland P.R., Zabel F., and Berces T. J. Phys. Chem. Ref. Data 34 (2005) 573
4. Johnson E.R., Clarkin O.J., and DiLabio G.A. J. Phys. Chem. A 107 (2003) 9953
5. Costa Cabral B.J., and Canuto S. Chem. Phys. Lett. 406 (2005) 300
6. Parr R.G., and Yang W. Density-Functional Theory of Atoms and Molecules (1989), Oxford University Press, Oxford
7. Szabo A., and Ostlund N.S. Modern Quantum Chemistry, Introduction to Advanced Electronic Structure Theory (1989), McGraw Hill, New York
8. Møller C., and Plesset M.S. Phys. Rev. 46 (1934) 618
9. Purvis III G.D., and Bartlett R.J. J. Chem. Phys. 76 (1982) 1910
10. Raghavachari K., Trucks G.W., Pople J.A., and Head-Gordon M. Chem. Phys. Lett. 157 (1989) 479
11. Feller D. J. Chem. Phys. 96 (1992) 6104
12. Feller D. J. Chem. Phys. 98 (1993) 7059
13. Peterson K.A., and Dunning Jr. T.H. J. Phys. Chem. 99 (1995) 3898
14. Martin J.M.L. Chem. Phys. Lett. 259 (1996) 669
15. Martin J.M.L. J. Mol. Struct. (Theochem) 398 (1997) 135
16. Martin J.M.L., and Taylor P.R. J. Chem. Phys. 106 (1997) 8620
17. Martin J.M.L. Am. Chem. Soc. Symp. Ser. 677 (1998) 212
18. Klopper W., Bak K.L., Jørgensen P., Olsen J., and Helgaker T. J. Phys. B: At. Mol. Opt. Phys. 32 (1999) R103-R130
19. Helgaker T., Klopper W., Koch H., and Noga J. J. Chem. Phys. 106 (1997) 9639
20. Halkier A., Helgaker T., Jørgensen P., Koch H., Olsen J., and Wilson A.K. Chem. Phys. Lett. 286 (1998) 243
21. Halkier A., Helgaker T., Jørgensen P., Klopper W., and Olsen J. Chem. Phys. Lett. 302 (1999) 437
22. Halkier A., Helgaker T., Klopper W., Jørgensen P., and Császár A.G. Chem. Phys. Lett. 310 (1999) 385
23. Truhlar D.G. Chem. Phys. Lett. 294 (1998) 45
24. Varandas A.J.C. J. Chem. Phys. 113 (2000) 8880
25. Feller D., and Sordo J.A. J. Chem. Phys. 112 (2000) 5604
26. Huh S.B., and Lee J.S. J. Chem. Phys. 118 (2003) 3035
27. Dunning Jr. T.H. J. Chem. Phys. 90 (1989) 1007
28. Cabral do Couto P., Costa Cabral B.J., and Martinho Simões J.A. Chem. Phys. Lett. 421 (2006) 504
29. Helgaker T., Gauss J., Jørgensen P., and Olsen J. J. Chem. Phys. 106 (1997) 6430
30. Byrd E.F.C., Sherrill C.D., and Head-Gordon M. J. Phys. Chem. A 105 (2001) 9736
31. Wang N.X., and Wilson A.K. J. Chem. Phys. 121 (2004) 7632
32. Becke A.D. J. Chem. Phys. 98 (1993) 5648
33. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
34. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
35. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 78 (1997) 1396
36. Becke A.D. J. Chem. Phys. 107 (1997) 8554
37. Schmider H.L., and Becke A.D. J. Chem. Phys. 108 (1998) 9624
38. Van Voorhis T., and Scuseria G.E. J. Chem. Phys. 109 (1998) 400
39. Boese A.D., and Handy N.C. J. Chem. Phys. 114 (2001) 5497
40. Tao J., Perdew J.P., Staroverov V.N., and Scuseria G.E. Phys. Rev. Lett. 91 (2003) 146401
41. Agapito F., Costa Cabral B.J., and Martinho Simões J.A. J. Mol. Struct. (Theochem) 729 (2005) 223
42. In: Cox J.D., Wagman D.D., and Medvedev V.A. (Eds). CODATA Key Values for Thermodynamics (1989), Hemisphere, New York