Calculated gas-phase acidities using density functional theory: Is it reliable?

被引：97

作者：

Merrill, GN ^{[1
]}

Kass, SR ^{[1
]}

机构：

[1] UNIV MINNESOTA,DEPT CHEM,MINNEAPOLIS,MN 55455

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1996年 / 100卷 / 44期

关键词：

D O I：

10.1021/jp961557x

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：

Proton affinities for a diverse set of 35 anions were calculated using 7 different levels of density functional theory (S-null, S-VWN, S-LYP, B-null, B-VWN, B-LYP, and Becke3-PW91). These combinations of functionals cover the range of those that are widely available. The basis-set dependence of these methods was explored using split-valence, double- vs triple-zeta, and correlation- vs noncorrelation-consistent bases (6-31+G(d), and 6-311++G(2df,2pd) vs aug-cc-pVDZ and aug-cc-pVTZ). The results are compared to modest and high-level ab initio acidities (MP2(fc)/6-31 + G(d)/HF/6-31+G(d) and G2, respectively) as well as to experimental results.

引用

页码：17465 / 17471

页数：7

共 51 条

[1]

Bartolotti L.J., 1996, REV COMP CHEM, V7, P187, DOI [10.1002/9780470125847.ch4, DOI 10.1002/9780470125847.CH4]

[2] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].