KINISOT.py v 2.0.1: 2023-07-24 03:21 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011). Temp = 210.15K / Vib. scale factor = 0.985 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o Endo_TS1_G16_PCM_carbon_tetrachloride_def2tzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_carbon_tetrachloride_def2tzvpp_v_01 459.6 o Endo_TS1_G16_PCM_carbon_tetrachloride_def2tzvpp_v_01_reactant: iso @ 14 1.462e+02 1.072e+00 2.660e+00 o Endo_TS1_G16_PCM_carbon_tetrachloride_def2tzvpp_v_01: iso @ 14 442.6 1.181e+02 1.041e+00 2.785e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.038504 1.237997 1.029268 0.955339 1.264195 1.036899 1.310842 --------------------------------------------------------------------------