KINISOT.py v 2.0.1: 2023-07-10 17:34 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 @ 14 2.229e+02 1.051e+00 2.699e+00 o Exo_TS1_G16_PCM_chlorobenzene_v_01: iso @ 14 286.6 9.465e+01 1.031e+00 2.766e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.032638 2.355284 1.019717 0.975774 2.420028 1.013499 2.452695 --------------------------------------------------------------------------