KINISOT.py v 2.0.1: 2023-07-10 17:50 Unable to find vibrational scaling factor for RB3LYP/6-31+G(d,p); using value of 1.0 Temp = 195.15K / 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 2.124e+02 1.052e+00 2.677e+00 o Exo_TS1_G16_PCM_chloroform_v_01: iso @ 13 295.3 1.911e+02 1.038e+00 2.748e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.029977 1.111200 1.013254 0.974401 1.129994 1.013214 1.144925 --------------------------------------------------------------------------