KINISOT.py v 2.0.1: 2023-07-26 15:18 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 @ 13 2.336e+02 1.064e+00 2.641e+00 o Endo_TS1_G16_PCM_chlorobenzene_def2qzvpp_v_01: iso @ 13 402.9 7.074e+01 1.028e+00 2.792e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.055299 3.301784 1.035067 0.945975 3.411710 1.051447 3.587232 --------------------------------------------------------------------------