4.6 Article

Basis Set Superposition Error Effects Cause the Apparent Nonexistence of the Ethene/Benzenium Ion Complex on the MP2 Potential Energy Surface

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

-

资金

  1. Royal Society
  2. EaStCHEM

向作者/读者索取更多资源

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.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.6
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据