KINISOT.py v 2.0.1: 2023-08-18 09:57 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011). Temp = 250.15K / Vib. scale factor = 0.985 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_reactant_solvated_1 -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_1 381.4 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_reactant_solvated_1: iso @ 14 6.677e+01 1.088e+00 2.700e+00 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_1: iso @ 14 367.6 5.590e+01 1.069e+00 2.801e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.037558 1.194468 1.017942 0.964166 1.216358 1.015619 1.235357 --------------------------------------------------------------------------