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 @ 14 1.101e+02 1.076e+00 2.666e+00 o Endo_TS1_G16_PCM_chlorobenzene_def2qzvpp_v_01: iso @ 14 409.8 9.020e+01 1.047e+00 2.788e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.037674 1.220661 1.027897 0.956099 1.244826 1.025126 1.276104 --------------------------------------------------------------------------