Effects of functional and basis set choice in the calculation of atomization energies of second-row compounds.

被引：0

作者：

Wang, XL ^{[1
]}

Wilson, AK ^{[1
]}

机构：

[1] Univ N Texas, Dept Chem, Denton, TX 76203 USA

来源：

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2002年 / 223卷

关键词：

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

189-COMP

引用

页码：U492 / U492

页数：1

共 43 条

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[39] Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. VI: Extension to boron-containing molecules
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[40] Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set .3. Extension to open-shell molecules
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