KINISOT.py v 2.0.1: 2023-07-10 19:50 Unable to find vibrational scaling factor for RB3LYP/6-31+G(d,p); using value of 1.0 Temp = 250.15K / 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 6.512e+01 1.075e+00 2.703e+00 o Exo_TS1_G16_PCM_dichloroethane_v_01: iso @ 13 271.2 6.067e+01 1.064e+00 2.747e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.027702 1.073365 1.009785 0.983921 1.095983 1.005965 1.102520 --------------------------------------------------------------------------