KINISOT.py v 2.0.1: 2023-07-26 20:30 Unable to find vibrational scaling factor for RB3LYP/def2QZVPP; using value of 1.0 Temp = 210.15K / Vib. scale factor = 1.0 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o Endo_TS1_G16_PCM_dichloroethane_def2qzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_dichloroethane_def2qzvpp_v_01 409.4 o Endo_TS1_G16_PCM_dichloroethane_def2qzvpp_v_01_reactant: iso @ 13 1.583e+02 1.069e+00 2.648e+00 o Endo_TS1_G16_PCM_dichloroethane_def2qzvpp_v_01: iso @ 13 388.9 5.334e+01 1.033e+00 2.791e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.052748 2.967723 1.034744 0.948916 3.067667 1.037533 3.182805 --------------------------------------------------------------------------