KINISOT.py v 2.0.1: 2023-08-18 09:55 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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_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 1.043e+02 1.079e+00 2.700e+00 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_1: iso @ 14 367.6 8.567e+01 1.060e+00 2.801e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.037558 1.217207 1.017844 0.964166 1.239395 1.019544 1.263618 --------------------------------------------------------------------------