KINISOT.py v 2.0.1: 2023-07-10 17:25 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 @ 13 1.026e+02 1.064e+00 2.688e+00 o Exo_TS1_G16_PCM_carbon_tetrachloride_v_01: iso @ 13 320.1 9.263e+01 1.052e+00 2.750e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.030459 1.107327 1.011923 0.977519 1.128702 1.011601 1.141796 --------------------------------------------------------------------------