KINISOT.py v 2.0.1: 2023-07-10 17:47 Unable to find vibrational scaling factor for RB3LYP/6-31+G(d,p); using value of 1.0 Temp = 195.15K / 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 2.230e+02 1.051e+00 2.694e+00 o Exo_TS1_G16_PCM_chloroform_v_01: iso @ 14 294.2 9.340e+01 1.030e+00 2.766e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.033914 2.387219 1.020219 0.974084 2.452823 1.014871 2.489299 --------------------------------------------------------------------------