KINISOT.py v 2.0.1: 2023-07-24 03:30 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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_carbon_tetrachloride_def2tzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_carbon_tetrachloride_def2tzvpp_v_01 459.6 o Endo_TS1_G16_PCM_carbon_tetrachloride_def2tzvpp_v_01_reactant: iso @ 14 6.589e+01 1.086e+00 2.660e+00 o Endo_TS1_G16_PCM_carbon_tetrachloride_def2tzvpp_v_01: iso @ 14 442.6 5.507e+01 1.055e+00 2.785e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.038504 1.196447 1.029432 0.955339 1.221959 1.024324 1.251682 --------------------------------------------------------------------------