KINISOT.py v 2.0.1: 2023-07-20 04:06 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_DCM_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G03_PCM_DCM_v_01 364.2 o Endo_TS1_G03_PCM_DCM_v_01_reactant: iso @ 13 6.969e+01 1.082e+00 2.659e+00 o Endo_TS1_G03_PCM_DCM_v_01: iso @ 13 347.2 3.266e+01 1.043e+00 2.794e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.048957 2.133608 1.037223 0.951632 2.209093 1.018122 2.249126 --------------------------------------------------------------------------