KINISOT.py v 2.0.1: 2023-07-10 17:59 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_chloroform_v_01_reactant -------------------------------------------------------------------------- o Exo_TS1_G16_PCM_chloroform_v_01 304.2 o Exo_TS1_G16_PCM_chloroform_v_01_reactant: iso @ 13 1.019e+02 1.064e+00 2.677e+00 o Exo_TS1_G16_PCM_chloroform_v_01: iso @ 13 295.3 9.301e+01 1.048e+00 2.748e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.029977 1.095255 1.015501 0.974401 1.116248 1.009590 1.126952 --------------------------------------------------------------------------