KINISOT.py v 2.0.1: 2023-07-10 17:24 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 Exo_TS1_G16_PCM_carbon_tetrachloride_v_01_reactant -------------------------------------------------------------------------- o Exo_TS1_G16_PCM_carbon_tetrachloride_v_01 329.8 o Exo_TS1_G16_PCM_carbon_tetrachloride_v_01_reactant: iso @ 14 1.064e+02 1.063e+00 2.692e+00 o Exo_TS1_G16_PCM_carbon_tetrachloride_v_01: iso @ 14 318.4 4.884e+01 1.039e+00 2.768e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.035873 2.179248 1.022526 0.972690 2.245237 1.013564 2.275690 --------------------------------------------------------------------------