KINISOT.py v 2.0.1: 2023-07-10 17:35 Unable to find vibrational scaling factor for RB3LYP/6-31+G(d,p); using value of 1.0 Temp = 195.15K / Vib. scale factor = 1.0 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o Exo_TS1_G16_PCM_chlorobenzene_v_01_reactant -------------------------------------------------------------------------- o Exo_TS1_G16_PCM_chlorobenzene_v_01 296.0 o Exo_TS1_G16_PCM_chlorobenzene_v_01_reactant: iso @ 13 2.120e+02 1.052e+00 2.689e+00 o Exo_TS1_G16_PCM_chlorobenzene_v_01: iso @ 13 287.6 1.918e+02 1.041e+00 2.747e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.029007 1.105130 1.010278 0.978825 1.124548 1.012055 1.138105 --------------------------------------------------------------------------