KINISOT.py v 2.0.1: 2023-07-23 23:44 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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 -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_01 409.6 o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_01_reactant: iso @ 13 1.029e+02 1.075e+00 2.646e+00 o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_01: iso @ 13 389.1 3.844e+01 1.038e+00 2.788e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.052755 2.676275 1.035799 0.949073 2.769701 1.031666 2.857406 --------------------------------------------------------------------------