Barrier height

 

Representative benchmark suites for barrier heights of diverse reaction types and assessment of electronic structure methods for thermochemical kinetics

Author(s): Zheng JJ (Zheng, Jingjing), Zhao Y (Zhao, Yan), Truhlar DG (Truhlar, Donald G.)
Publication year: 2007
Journal / Book title: JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Excerpt from the article:

 

A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions

Authors: Alessandro Cembran, Apirak Payaka, Yen-lin Lin, Wangshen Xie, Yirong Mo, Lingchun Song and Jiali Gao
Publication year: 2010
Journal / Book title: JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Excerpt from the article:

rm1 am1 eh-movb