KINISOT.py v 2.0.1: 2023-07-10 15:48 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 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 6.988e+01 1.085e+00 2.672e+00 o Endo_TS1_G16_PCM_chloroform_v_01: iso @ 14 295.6 5.930e+01 1.057e+00 2.787e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.034399 1.178295 1.026168 0.958902 1.199319 1.008921 1.210018 --------------------------------------------------------------------------