KINISOT.py v 2.0.1: 2023-07-10 17:57 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_chloroform_v_01_reactant -------------------------------------------------------------------------- o Exo_TS1_G16_PCM_chloroform_v_01 304.2 o Exo_TS1_G16_PCM_chloroform_v_01_reactant: iso @ 13 1.449e+02 1.058e+00 2.677e+00 o Exo_TS1_G16_PCM_chloroform_v_01: iso @ 13 295.3 1.314e+02 1.043e+00 2.748e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.029977 1.102868 1.014415 0.974401 1.122806 1.011236 1.135422 --------------------------------------------------------------------------