KINISOT.py v 2.0.1: 2023-07-10 15:27 Unable to find vibrational scaling factor for RB3LYP/6-31+G(d,p); using value of 1.0 Temp = 226.15K / 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 1.096e+02 1.075e+00 2.684e+00 o Endo_TS1_G16_PCM_chlorobenzene_v_01: iso @ 13 288.5 5.150e+01 1.039e+00 2.791e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.037686 2.128805 1.034888 0.961805 2.198785 1.011534 2.224146 --------------------------------------------------------------------------