New accurate reference energies for the G2/97 test set

被引:49
|
作者
Haunschild, Robin [1 ]
Klopper, Wim [1 ]
机构
[1] Karlsruhe Inst Technol, Inst Phys Chem, Theoret Chem Grp, D-76131 Karlsruhe, Germany
来源
JOURNAL OF CHEMICAL PHYSICS | 2012年 / 136卷 / 16期
关键词
DENSITY-FUNCTIONAL THEORIES; COUPLED-CLUSTER THEORY; ZETA BASIS-SETS; CORRELATED MOLECULAR CALCULATIONS; CONSISTENT BASIS-SETS; GAUSSIAN-BASIS SETS; COMPUTATIONAL THERMOCHEMISTRY; ELECTRONIC-STRUCTURE; WAVE-FUNCTIONS; IONIZATION-POTENTIALS;
D O I
10.1063/1.4704796
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
A recently proposed computational protocol is employed to obtain highly accurate atomization energies for the full G2/97 test set, which consists of 148 diverse molecules. This computational protocol is based on the explicitly correlated coupled-cluster method with iterative single and double excitations as well as perturbative triple excitations, using quadruple-zeta basis sets. Corrections for higher excitations and core/core-valence correlation effects are accounted for in separate calculations. In this manner, suitable reference values are obtained with a mean deviation of -0.75 kJ/mol and a standard deviation of 1.06 kJ/mol with respect to the active thermochemical tables. Often, in the literature, new approximate methods (e.g., in the area of density functional theory) are compared to, or fitted to, experimental heats of formation of the G2/97 test set. We propose to use our atomization energies for this purpose because they are more accurate on average. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4704796]
引用
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页数:7
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