KINISOT.py v 2.0.1: 2023-08-25 15:35 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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_EDG_stretched -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_02_EDG 865.1 o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_01_reactant_EDG_stretched: iso @ 13 1.126e+02 1.082e+00 2.419e+00 o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_02_EDG: iso @ 13 745.2 2.344e+01 1.029e+00 2.797e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.160942 4.804026 1.052230 0.864785 5.074983 3.608906 18.315138 --------------------------------------------------------------------------