KINISOT.py v 2.0.1: 2023-07-10 19:48 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 Exo_TS1_G16_PCM_dichloroethane_v_01_reactant -------------------------------------------------------------------------- o Exo_TS1_G16_PCM_dichloroethane_v_01 278.7 o Exo_TS1_G16_PCM_dichloroethane_v_01_reactant: iso @ 14 1.062e+02 1.063e+00 2.709e+00 o Exo_TS1_G16_PCM_dichloroethane_v_01: iso @ 14 270.4 5.214e+01 1.042e+00 2.766e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.030594 2.037533 1.019643 0.979505 2.097235 1.008116 2.114255 --------------------------------------------------------------------------