期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 112, 期 44, 页码 11017-11020出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp806986t
关键词
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资金
- Royal Society
- EaStCHEM
In a recent Letter (J. Phys. Chem. A 2008, 112, 6399) Kolboe and Svelle reported that the ethene/benzenium ion complex found by B3LYP transforms into an ethylbenzenium ion when MP2 with a large basis set is used. We find that the failure of MP2 to locate the ethene/benzenium ion complex is due to large basis set superposition errors.
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