KINISOT.py v 2.0.1: 2023-07-24 08:24 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011). Temp = 210.15K / 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 1.463e+02 1.071e+00 2.665e+00 o Endo_TS1_G16_PCM_dichloroethane_def2tzvpp_v_01: iso @ 14 392.2 1.179e+02 1.043e+00 2.785e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.037376 1.240110 1.027515 0.956866 1.264840 1.026705 1.298617 --------------------------------------------------------------------------