KINISOT.py v 2.0.1: 2023-07-10 15:47 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 @ 13 6.986e+01 1.084e+00 2.682e+00 o Endo_TS1_G16_PCM_chloroform_v_01: iso @ 13 294.4 3.503e+01 1.046e+00 2.791e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.038478 1.994252 1.035775 0.961090 2.061611 1.009923 2.082068 --------------------------------------------------------------------------