KINISOT.py v 2.0.1: 2023-07-10 17:36 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 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 @ 14 1.515e+02 1.057e+00 2.699e+00 o Exo_TS1_G16_PCM_chlorobenzene_v_01: iso @ 14 286.6 6.840e+01 1.035e+00 2.766e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.032638 2.215581 1.020775 0.975774 2.278847 1.011488 2.305027 --------------------------------------------------------------------------