PROPERTIES OF HYDROGEN-BONDED COMPLEXES OBTAINED FROM THE B3LYP FUNCTIONAL WITH 6-31G(D,P) AND 6-31-SETS - COMPARISON WITH MP2(G(D,P) BASIS)6-31+G(D,P) RESULTS AND EXPERIMENTAL-DATA/

Authors
DELBENE JE PERSON WB SZCZEPANIAK K
Citation
Je. Delbene et al., PROPERTIES OF HYDROGEN-BONDED COMPLEXES OBTAINED FROM THE B3LYP FUNCTIONAL WITH 6-31G(D,P) AND 6-31-SETS - COMPARISON WITH MP2(G(D,P) BASIS)6-31+G(D,P) RESULTS AND EXPERIMENTAL-DATA/, Journal of physical chemistry, 99(27), 1995, pp. 10705-10707
Citations number
49
Categorie Soggetti
Chemistry Physical
Journal title
Journal of physical chemistry → ACNP
ISSN journal
00223654
Volume
99
Issue
27
Year of publication
1995
Pages
10705 - 10707
Database
ISI
SICI code
0022-3654(1995)99:27<10705:POHCOF>2.0.ZU;2-R
Abstract
Density functional B3LYP/6-31G(d,p) calculations fail to yield reliabl e binding energies, intermolecular distances, and hydrogen-bonded X-H frequency shifts for eight selected hydrogen-bonded complexes for whic h experimental data are available. Properties of these complexes obtai ned with the B3LYP functional and the 6-31+G(d,p) basis are usually im proved, and can be similar to MP2/6-31+G(d,p) values. In those cases w here noticeable differences exist between B3LYP16-31+G(d,p) and MP2/6- 31+G(d,p) results, the MP2/6-31+G(d,p) values are in better agreement with experimental data.