Comment on: "On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions" by H. Jacobsen and L. Cavallo

被引：41

作者：

Grimme, Stefan ^{[1
]}

机构：

[1] Univ Bonn, Mulliken Ctr Theoret Chem, Inst Phys & Theoret Chem, D-53115 Bonn, Germany

来源：

CHEMPHYSCHEM | 2012年 / 13卷 / 06期

关键词：

continuum solvation models; density functional theory; dispersion corrections; metal complexes; thermochemistry; ZETA-VALENCE QUALITY; GAUSSIAN-BASIS SETS; DENSITY FUNCTIONALS; THERMOCHEMICAL KINETICS; UNIVERSAL APPROACH; APPROXIMATION; SOLVENTS; ELEMENTS; DESIGN; COSMO;

D O I：

10.1002/cphc.201200094

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：

[No abstract available]

引用

页码：1407 / 1409

页数：3

共 2 条

[1] On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions
Jacobsen, Heiko
Cavallo, Luigi
CHEMPHYSCHEM, 2012, 13 (02) : 562 - 569
[2] Reply to the Comment by Grimme on: "On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions"
Jacobsen, Heiko
Cavallo, Luigi
CHEMPHYSCHEM, 2012, 13 (06) : 1405 - 1406

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