Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem

标题
Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem
作者
关键词
-
出版物
JOURNAL OF ORGANIC CHEMISTRY
Volume 77, Issue 23, Pages 10824-10834
出版商
American Chemical Society (ACS)
发表日期
2012-11-15
DOI
10.1021/jo302156p

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