期刊
CHEMICAL PHYSICS LETTERS
卷 401, 期 1-3, 页码 58-61出版社
ELSEVIER
DOI: 10.1016/j.cplett.2004.11.021
关键词
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It is found that the Los Alamos (LANL) effective core potential scheme outperforms the Stevens effective core potentials (CEP-31G) for the calculation of gas-phase enthalpies of formation. Inspection of the results indicates that a major source of error is due to the use of effective core potentials for light main group elements (i.e., Z < 10) in the standard CEP-31G implementation. Hence, it is recommended that in modeling the thermochemistry of transition metal complexes that all-electron basis sets be used for the light main group elements when the most accurate energetics are required. (C) 2004 Elsevier B.V. All rights reserved.
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