KINISOT.py v 2.0.1: 2023-07-26 20:34 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_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 7.043e+01 1.083e+00 2.648e+00 o Endo_TS1_G16_PCM_dichloroethane_def2qzvpp_v_01: iso @ 13 388.9 2.824e+01 1.046e+00 2.791e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.052748 2.493911 1.035747 0.948916 2.580397 1.025159 2.645317 --------------------------------------------------------------------------