KINISOT.py v 2.0.1: 2023-08-19 19:06 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 @ 14 1.085e+02 1.050e+00 2.663e+00 o Endo_TS1_G03_PCM_chlorobenzene_v_01: iso @ 14 350.1 8.851e+01 1.050e+00 2.718e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.040216 1.225571 1.000384 0.979836 1.249632 1.018806 1.273132 --------------------------------------------------------------------------