KINISOT.py v 2.0.1: 2023-07-24 03:23 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011). Temp = 226.15K / 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 1.028e+02 1.077e+00 2.660e+00 o Endo_TS1_G16_PCM_carbon_tetrachloride_def2tzvpp_v_01: iso @ 14 442.6 8.428e+01 1.046e+00 2.785e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.038504 1.219438 1.029393 0.955339 1.245394 1.030840 1.283802 --------------------------------------------------------------------------