KINISOT.py v 2.0.1: 2023-07-20 03:59 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_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 @ 14 6.958e+01 1.066e+00 2.646e+00 o Endo_TS1_G03_PCM_chloroform_v_01: iso @ 14 353.0 5.777e+01 1.052e+00 2.745e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.039998 1.204408 1.013517 0.964001 1.223811 1.015251 1.242476 --------------------------------------------------------------------------