KINISOT.py v 2.0.1: 2023-07-10 19:47 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_dichloroethane_v_01_reactant -------------------------------------------------------------------------- o Exo_TS1_G16_PCM_dichloroethane_v_01 278.7 o Exo_TS1_G16_PCM_dichloroethane_v_01_reactant: iso @ 13 1.442e+02 1.058e+00 2.703e+00 o Exo_TS1_G16_PCM_dichloroethane_v_01: iso @ 13 271.2 1.325e+02 1.050e+00 2.747e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.027702 1.087928 1.007505 0.983921 1.108344 1.008626 1.117905 --------------------------------------------------------------------------