KINISOT.py v 2.0.1: 2023-07-26 15:22 Unable to find vibrational scaling factor for RB3LYP/def2QZVPP; 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_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 @ 13 1.106e+02 1.075e+00 2.641e+00 o Endo_TS1_G16_PCM_chlorobenzene_def2qzvpp_v_01: iso @ 13 402.9 3.945e+01 1.037e+00 2.792e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.055299 2.803109 1.036329 0.945975 2.899965 1.036075 3.004581 --------------------------------------------------------------------------