KINISOT.py v 2.0.1: 2023-07-10 17:42 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 Exo_TS1_G16_PCM_chlorobenzene_v_01_reactant -------------------------------------------------------------------------- o Exo_TS1_G16_PCM_chlorobenzene_v_01 296.0 o Exo_TS1_G16_PCM_chlorobenzene_v_01_reactant: iso @ 13 6.529e+01 1.074e+00 2.689e+00 o Exo_TS1_G16_PCM_chlorobenzene_v_01: iso @ 13 287.6 6.040e+01 1.060e+00 2.747e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.029007 1.081106 1.013717 0.978825 1.103845 1.007074 1.111654 --------------------------------------------------------------------------