KINISOT.py v 2.0.1: 2023-07-10 18:02 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 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 6.537e+01 1.074e+00 2.677e+00 o Exo_TS1_G16_PCM_chloroform_v_01: iso @ 13 295.3 6.021e+01 1.056e+00 2.748e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.029977 1.085735 1.016873 0.974401 1.108041 1.007735 1.116612 --------------------------------------------------------------------------