KINISOT.py v 2.0.1: 2023-07-10 17:40 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 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 @ 13 1.017e+02 1.064e+00 2.689e+00 o Exo_TS1_G16_PCM_chlorobenzene_v_01: iso @ 13 287.6 9.333e+01 1.051e+00 2.747e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.029007 1.090090 1.012414 0.978825 1.111589 1.008763 1.121329 --------------------------------------------------------------------------