KINISOT.py v 2.0.1: 2023-07-10 13:42 Unable to find vibrational scaling factor for RB3LYP/6-31+G(d,p); 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_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 6.978e+01 1.079e+00 2.675e+00 o Endo_TS1_G16_PCM_carbon_tetrachloride_v_01: iso @ 13 323.8 3.385e+01 1.045e+00 2.778e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.042212 2.061259 1.032536 0.962619 2.135249 1.013373 2.163803 --------------------------------------------------------------------------