KINISOT.py v 2.0.1: 2023-07-10 15:29 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_G16_PCM_chlorobenzene_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_chlorobenzene_v_01 299.4 o Endo_TS1_G16_PCM_chlorobenzene_v_01_reactant: iso @ 13 6.986e+01 1.084e+00 2.684e+00 o Endo_TS1_G16_PCM_chlorobenzene_v_01: iso @ 13 288.5 3.528e+01 1.046e+00 2.791e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.037686 1.979948 1.035482 0.961805 2.046207 1.009306 2.065249 --------------------------------------------------------------------------