KINISOT.py v 2.0.1: 2023-07-10 13:41 Unable to find vibrational scaling factor for RB3LYP/6-31+G(d,p); using value of 1.0 Temp = 226.15K / Vib. scale factor = 1.0 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o Endo_TS1_G16_PCM_carbon_tetrachloride_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_carbon_tetrachloride_v_01 337.5 o Endo_TS1_G16_PCM_carbon_tetrachloride_v_01_reactant: iso @ 14 1.096e+02 1.071e+00 2.672e+00 o Endo_TS1_G16_PCM_carbon_tetrachloride_v_01: iso @ 14 325.8 9.118e+01 1.049e+00 2.770e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.035887 1.201692 1.020352 0.964623 1.225218 1.014268 1.242699 --------------------------------------------------------------------------