KINISOT.py v 2.0.1: 2023-07-23 22:37 Unable to find vibrational scaling factor for RB3LYP/def2SVPP; 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_DCM_def2svpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_DCM_def2svpp_v_01 313.8 o Endo_Ts1_G16_PCM_DCM_def2svpp_v_01_reactant: iso @ 13 6.238e+01 1.087e+00 2.681e+00 o Endo_TS1_G16_PCM_DCM_def2svpp_v_01: iso @ 13 302.1 3.522e+01 1.045e+00 2.777e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.038730 1.771048 1.040307 0.965480 1.847727 1.010549 1.867217 --------------------------------------------------------------------------