KINISOT.py v 2.0.1: 2023-07-10 18:23 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 Exo_TS1_G16_PCM_DCM_v_01_reactant -------------------------------------------------------------------------- o Exo_TS1_G16_PCM_DCM_v_01 281.6 o Exo_TS1_G16_PCM_DCM_v_01_reactant: iso @ 13 1.015e+02 1.065e+00 2.702e+00 o Exo_TS1_G16_PCM_DCM_v_01: iso @ 13 274.0 9.374e+01 1.056e+00 2.747e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.027881 1.082693 1.008629 0.983717 1.104205 1.007588 1.112584 --------------------------------------------------------------------------