KINISOT.py v 2.0.1: 2023-07-10 16:47 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_dichloroethane_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_dichloroethane_v_01 284.3 o Endo_TS1_G16_PCM_dichloroethane_v_01_reactant: iso @ 14 1.097e+02 1.074e+00 2.675e+00 o Endo_TS1_G16_PCM_dichloroethane_v_01: iso @ 14 275.2 9.175e+01 1.049e+00 2.780e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.032903 1.195890 1.023665 0.962123 1.216576 1.009072 1.227613 --------------------------------------------------------------------------