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

被引：398

作者：

DELBENE, JE ^{[1
]}

PERSON, WB ^{[1
]}

SZCZEPANIAK, K ^{[1
]}

机构：

[1] UNIV FLORIDA, DEPT CHEM, GAINESVILLE, FL 32611 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 27期

关键词：

D O I：

10.1021/j100027a005

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Density functional B3LYP/6-31G(d,p) calculations fail to yield reliable binding energies, intermolecular distances, and hydrogen-bonded X-H frequency shifts for eight selected hydrogen-bonded complexes for which experimental data are available. Properties of these complexes obtained with the B3LYP functional and the 6-31+G(d,p) basis are usually improved, and can be similar to MP2/6-31+G(d,p) values. In those cases where 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.

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页码：10705 / 10707

页数：3

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