KINISOT.py v 2.0.1: 2023-07-27 03:05 Unable to find vibrational scaling factor for RwB97XD/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 Endo_TS1_G16_PCM_chlorobenzene_WB97XD_def2tzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_chlorobenzene_WB97XD_def2tzvpp_v_01 411.8 o Endo_TS1_G16_PCM_chlorobenzene_WB97XD_def2tzvpp_v_01_reactant: iso @ 13 1.603e+02 1.058e+00 2.646e+00 o Endo_TS1_G16_PCM_chlorobenzene_WB97XD_def2tzvpp_v_01: iso @ 13 390.8 6.481e+01 1.032e+00 2.766e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.053838 2.473404 1.025615 0.956674 2.557512 1.038790 2.656718 --------------------------------------------------------------------------