KINISOT.py v 2.0.1: 2023-07-10 15:15 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 Endo_TS1_G16_PCM_chlorobenzene_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_chlorobenzene_v_01 299.4 o Endo_TS1_G16_PCM_chlorobenzene_v_01_reactant: iso @ 13 2.312e+02 1.064e+00 2.684e+00 o Endo_TS1_G16_PCM_chlorobenzene_v_01: iso @ 13 288.5 9.632e+01 1.030e+00 2.791e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.037686 2.400275 1.033683 0.961805 2.476292 1.015882 2.515620 --------------------------------------------------------------------------