KINISOT.py v 2.0.1: 2023-07-10 19:45 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_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 2.113e+02 1.052e+00 2.703e+00 o Exo_TS1_G16_PCM_dichloroethane_v_01: iso @ 13 271.2 1.930e+02 1.046e+00 2.747e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.027702 1.094998 1.006430 0.983921 1.114357 1.010118 1.125633 --------------------------------------------------------------------------