KINISOT.py v 2.0.1: 2023-08-20 12:59 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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_DCM_def2tzvpp_v_01_reactant_EWG -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_02_EWG 607.3 o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_01_reactant_EWG: iso @ 14 1.548e+02 1.071e+00 2.693e+00 o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_02_EWG: iso @ 14 584.6 1.242e+02 1.043e+00 2.802e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.038810 1.246622 1.027488 0.961010 1.278720 1.080558 1.381730 --------------------------------------------------------------------------