期刊
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
卷 87, 期 10, 页码 1369-1373出版社
CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS
DOI: 10.1139/V09-102
关键词
density-functional theory; electronic structure methods; computational chemistry
We have compiled a benchmark set of mean ligand-removal enthalpies for 32 transition-metal complexes of relevance in organometallic and catalysis chemistry. Our recent exact-exchange-based density-functional model, DF07 (J. Chem. Phys. 2007, 127 (12), 124108), is assessed on this benchmark set along with other representative GGA, meta-GGA, and hybrid functionals. DF07 performs remarkably well, despite its exact-exchange foundation, indicating that it properly describes nondynamical correlation in transition-metal-ligand bonds.
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