Critical test of performance of B3LYP functional for prediction of gas-phase acidities and basicities

Chemical Physics Letters

Volumn 323, Issue 5-6, 2000, Pages 482-489

  Burk, Peeter ^a   Koppel, Ilmar A ^a   Koppel, Ivar ^a   Leito, Ivo ^a   Travnikova, Oksana ^a  

^a UNIVERSITY OF TARTU   (Estonia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001520083     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(00)00566-2     Document Type: Article

References (22)

1. http://webbook.nist.gov.
2. W.J. Hehre, L. Radom, P. v. R. Schleyer, J.A. Pople, Ab Initio Molecular Orbital theory, Wiley, New York, 1986.
3. Koppel I.A., Comisarow M.B. Org. React. (Tartu). 17:1980;498.
4. Koppel I.A., Mölder U.H. Org. React. (Tartu). 18:1981;42.
5. Koppel I.A., Mölder U.H., Palm V.A. Org. React. (Tartu). 21:1985;3.
6. Dewar M.J.S., Dieter K.M. J. Am. Chem. Soc. 108:1986;8075.
7. Siggel M.R., Thomas T.D., Saethre L.J. J. Am. Chem. Soc. 110:1988;91.
8. Kass S.R. J. Comp. Chem. 11:1990;94.
9. Burk P., Koppel I.A. Theor. Chim. Acta. 86:1993;417.
10. Burk P., Herodes K., Koppel I., Koppel I.A. Int. J. Quantum. Chem.: Quantum Chem. Symp. 27:1993;633.
11. Koppel I.A., Taft R.W., Anvia F., Zhu S.-Z., Hu L.-Q., Sun K.-S., DesMarteau D.D., Yagupolskii L.M., Yagupolskii Yu.L., Ignat'ev N.V., Kondratenko N.V., Volkonskii A.Yu., Vlassov V.M., Notario R., Maria P.-C. J. Am. Chem. Soc. 116:1994;3047.
12. Burk P., Koppel I.A., Koppel I., Yagupolskii L.M., Taft R.W. J. Comp. Chem. 17:1996;30.
13. Curtiss L.A., Raghavachari K., Trucks G.W., Pople J.A. J. Chem. Phys. 94:1991;7221.
14. Curtiss L.A., Raghavachari K., Pople J.A. J. Chem. Phys. 98:1993;1293.
15. Smith B.J., Radom L. J. Phys. Chem. 99:1995;6468.
16. Smith B.J., Radom L. Chem. Phys. Lett. 245:1995;123.
17. Becke A.D. J. Chem. Phys. 98:1993;5648.
18. Catalan J., Palomar J. Chem. Phys. Lett. 293:1998;511.
19. Merrill G.N., Kass S.R. J. Phys. Chem. 100:1996;17465.
20. M.J. Frisch et al., GAUSSIAN 98 (Revision A.7), Gaussian, Inc., Pittsburgh, PA, 1998.
21. T. Clark, J. Chandrasekhar, G.W. Spitznagel, P.v. R. Schleyer, J. Comp. Chem. 4 (1983) 294.
22. Lias S.G., Bartmess J.E., Liebman J.F., Holmes J.L., Levin R.D., Mallard W.G. J. Phys. Chem. Ref. Data. 17:1988;1.