KINISOT.py v 2.0.1: 2023-07-26 15:19 Unable to find vibrational scaling factor for RB3LYP/def2QZVPP; using value of 1.0 Temp = 195.15K / Vib. scale factor = 1.0 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o Endo_TS1_G16_PCM_chlorobenzene_def2qzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_chlorobenzene_def2qzvpp_v_01 425.2 o Endo_TS1_G16_PCM_chlorobenzene_def2qzvpp_v_01_reactant: iso @ 14 2.323e+02 1.066e+00 2.666e+00 o Endo_TS1_G16_PCM_chlorobenzene_def2qzvpp_v_01: iso @ 14 409.8 1.844e+02 1.037e+00 2.788e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.037674 1.259943 1.027437 0.956099 1.284312 1.035793 1.330281 --------------------------------------------------------------------------