Path-dependent variational effects and multidimensional tunneling in multi-path variational transition state theory: rate constants calculated for the reactions of HO2 with tert-butanol by including all 46 paths for abstraction at C and all six paths for abstraction at O

Phys. Chem. Chem. Phys., 2016, Advance Article
DOI: 10.1039/C5CP05780A, Paper

Junwei Lucas Bao, Pattrawan Sripa, Donald G. Truhlar
Multi-path variational transition state theory (MP-VTST) provides a conformationally complete framework for calculating gas-phase rate constants.
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