KINISOT.py v 2.0.1: 2023-07-10 15:23 Unable to find vibrational scaling factor for RB3LYP/6-31+G(d,p); using value of 1.0 Temp = 210.15K / 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 1.568e+02 1.071e+00 2.672e+00 o Endo_TS1_G16_PCM_chlorobenzene_v_01: iso @ 14 289.6 1.291e+02 1.043e+00 2.786e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.033996 1.214795 1.026101 0.959184 1.236271 1.012248 1.251413 --------------------------------------------------------------------------