KINISOT.py v 2.0.1: 2023-08-19 19:04 Unable to find vibrational scaling factor for RB3LYP/6-31+G(d,p); using value of 1.0 Temp = 226.15K / 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 @ 13 1.093e+02 1.049e+00 2.659e+00 o Endo_TS1_G03_PCM_chlorobenzene_v_01: iso @ 13 347.2 4.728e+01 1.036e+00 2.727e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.048961 2.310637 1.012216 0.974955 2.391930 1.022636 2.446073 --------------------------------------------------------------------------