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

Overview

Published in

  • Journal of Organic Chemistry

Time

Date/time value

  • 2012

Identity

Digital Object Identifier (DOI)

  • 10.1021/jo302156p

Additional Document Info

Parent Title

  • Journal of Organic Chemistry

Volume

  • 77

Publisher

  • American Chemical Society