KINISOT.py v 2.0.1: 2023-08-22 15:46 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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_DCM_def2tzvpp_v_01_reactant_EDG -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_02_EDG 865.1 o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_01_reactant_EDG: iso @ 13 8.514e+01 1.080e+00 2.419e+00 o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_02_EDG: iso @ 13 745.2 1.875e+01 1.033e+00 2.796e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.160942 4.541150 1.045555 0.864917 4.767577 2.130055 10.155201 --------------------------------------------------------------------------