KINISOT.py v 2.0.1: 2023-07-10 19:49 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 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 6.790e+01 1.072e+00 2.709e+00 o Exo_TS1_G16_PCM_dichloroethane_v_01: iso @ 14 270.4 3.568e+01 1.050e+00 2.766e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.030594 1.903042 1.020609 0.979505 1.960659 1.006561 1.973523 --------------------------------------------------------------------------