KINISOT.py v 2.0.1: 2023-07-23 22:24 Unable to find vibrational scaling factor for RB3LYP/def2SVPP; 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_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 1.370e+02 1.072e+00 2.681e+00 o Endo_TS1_G16_PCM_DCM_def2svpp_v_01: iso @ 13 302.1 6.938e+01 1.033e+00 2.777e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.038730 1.974597 1.038280 0.965480 2.056075 1.015356 2.087649 --------------------------------------------------------------------------