KINISOT.py v 2.0.1: 2023-07-20 03:23 Unable to find vibrational scaling factor for RB3LYP/6-31+G(d,p); using value of 1.0 Temp = 226.15K / Vib. scale factor = 1.0 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o Endo_TS1_G03_PCM_carbon_tetrachloride_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G03_PCM_carbon_tetrachloride_v_01 376.2 o Endo_TS1_G03_PCM_carbon_tetrachloride_v_01_reactant: iso @ 13 1.092e+02 1.057e+00 2.659e+00 o Endo_TS1_G03_PCM_carbon_tetrachloride_v_01: iso @ 13 358.6 4.693e+01 1.037e+00 2.741e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.049188 2.326309 1.019271 0.970243 2.413741 1.024440 2.472733 --------------------------------------------------------------------------