KINISOT.py v 2.0.1: 2023-07-10 15:17 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 @ 14 2.313e+02 1.066e+00 2.672e+00 o Endo_TS1_G16_PCM_chlorobenzene_v_01: iso @ 14 289.6 1.876e+02 1.039e+00 2.786e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.033996 1.233099 1.025992 0.959184 1.254767 1.014397 1.272832 --------------------------------------------------------------------------