KINISOT.py v 2.0.1: 2023-07-24 08:26 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011). Temp = 226.15K / Vib. scale factor = 0.985 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o Endo_TS1_G16_PCM_dichloroethane_def2tzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_dichloroethane_def2tzvpp_v_01 406.8 o Endo_TS1_G16_PCM_dichloroethane_def2tzvpp_v_01_reactant: iso @ 14 1.028e+02 1.077e+00 2.665e+00 o Endo_TS1_G16_PCM_dichloroethane_def2tzvpp_v_01: iso @ 14 392.2 8.416e+01 1.048e+00 2.785e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.037376 1.221372 1.027633 0.956866 1.245871 1.022521 1.273929 --------------------------------------------------------------------------