KINISOT.py v 2.0.1: 2023-07-10 17:58 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_chloroform_v_01_reactant -------------------------------------------------------------------------- o Exo_TS1_G16_PCM_chloroform_v_01 304.2 o Exo_TS1_G16_PCM_chloroform_v_01_reactant: iso @ 14 1.063e+02 1.063e+00 2.694e+00 o Exo_TS1_G16_PCM_chloroform_v_01: iso @ 14 294.2 5.015e+01 1.040e+00 2.766e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.033914 2.118810 1.022241 0.974084 2.181352 1.010791 2.204891 --------------------------------------------------------------------------