期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 11, 期 8, 页码 1138-1142出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b818412g
关键词
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资金
- Australian Research Council
Serious (up to 87 kJ mol(-1)) systematic DFT errors in a series of isodesmic reactions are found to be due to the DFT exchange component, and can be largely corrected by substitution of the DFT exchange energy with the Fock exchange energy.
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