KINISOT.py v 2.0.1: 2023-07-10 15:46 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 Endo_TS1_G16_PCM_chloroform_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_chloroform_v_01 305.8 o Endo_TS1_G16_PCM_chloroform_v_01_reactant: iso @ 14 1.097e+02 1.076e+00 2.672e+00 o Endo_TS1_G16_PCM_chloroform_v_01: iso @ 14 295.6 9.146e+01 1.049e+00 2.787e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.034399 1.198990 1.026239 0.958902 1.220468 1.011062 1.233970 --------------------------------------------------------------------------