KINISOT.py v 2.0.1: 2023-07-26 15:24 Unable to find vibrational scaling factor for RB3LYP/def2QZVPP; 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_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 7.013e+01 1.085e+00 2.666e+00 o Endo_TS1_G16_PCM_chlorobenzene_def2qzvpp_v_01: iso @ 14 409.8 5.856e+01 1.055e+00 2.788e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.037674 1.197532 1.028039 0.956099 1.221408 1.019944 1.245768 --------------------------------------------------------------------------