KINISOT.py v 2.0.1: 2023-07-10 17:39 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 @ 14 1.062e+02 1.063e+00 2.699e+00 o Exo_TS1_G16_PCM_chlorobenzene_v_01: iso @ 14 286.6 5.073e+01 1.040e+00 2.766e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.032638 2.094328 1.021694 0.975774 2.156070 1.009811 2.177224 --------------------------------------------------------------------------