KINISOT.py v 2.0.1: 2023-07-23 22:21 Unable to find vibrational scaling factor for RB3LYP/def2SVPP; using value of 1.0 Temp = 195.0K / 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 2.008e+02 1.067e+00 2.681e+00 o Endo_TS1_G16_PCM_DCM_def2svpp_v_01: iso @ 13 302.1 9.644e+01 1.028e+00 2.777e+00 -------------------------------------------------------------------------- KIE @ 195.0 K 1.038730 2.081780 1.037235 0.965480 2.165498 1.018111 2.204718 --------------------------------------------------------------------------