B3LYP/Def2-TZVPP, GD3BJ, initial TS chair Methyl cis G = -1490.350932, DG = 1.75 (~95:5) ==> 2nd step G = -1490.348985 (+18.9) IRC phase(15,19)

Name: B3LYP/Def2-TZVPP, GD3BJ, initial TS chair Methyl cis G = -1490.350932, DG = 1.75 (~95:5) ==> 2nd step G = -1490.348985 (+18.9) IRC phase(15,19)
Creator: Imperial College London
Published: 2024-01-19T18:29:46+08:00