KINISOT.py v 2.0.1: 2023-07-20 03:51 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_G03_PCM_chloroform_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G03_PCM_chloroform_v_01 367.2 o Endo_TS1_G03_PCM_chloroform_v_01_reactant: iso @ 13 1.096e+02 1.056e+00 2.650e+00 o Endo_TS1_G03_PCM_chloroform_v_01: iso @ 13 349.9 4.702e+01 1.034e+00 2.754e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.049364 2.331212 1.021761 0.962289 2.405264 1.023224 2.461124 --------------------------------------------------------------------------