KINISOT.py v 2.0.1: 2023-08-19 19:07 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 Endo_TS1_G03_PCM_chlorobenzene_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G03_PCM_chlorobenzene_v_01 364.2 o Endo_TS1_G03_PCM_chlorobenzene_v_01_reactant: iso @ 14 6.919e+01 1.058e+00 2.663e+00 o Endo_TS1_G03_PCM_chlorobenzene_v_01: iso @ 14 350.1 5.757e+01 1.058e+00 2.718e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.040216 1.201886 1.000340 0.979836 1.225427 1.015063 1.243886 --------------------------------------------------------------------------