KINISOT.py v 2.0.1: 2023-07-10 13:40 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 @ 13 1.095e+02 1.071e+00 2.675e+00 o Endo_TS1_G16_PCM_carbon_tetrachloride_v_01: iso @ 13 323.8 4.920e+01 1.038e+00 2.778e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.042212 2.225716 1.031815 0.962619 2.303999 1.016642 2.342342 --------------------------------------------------------------------------