KINISOT.py v 2.0.1: 2023-07-10 16:23 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_G16_PCM_DCM_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_DCM_v_01 287.0 o Endo_TS1_G16_PCM_DCM_v_01_reactant: iso @ 14 1.097e+02 1.074e+00 2.674e+00 o Endo_TS1_G16_PCM_DCM_v_01: iso @ 14 277.8 9.170e+01 1.049e+00 2.782e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.033118 1.196410 1.024339 0.961351 1.217182 1.009320 1.228527 --------------------------------------------------------------------------