KINISOT.py v 2.0.1: 2023-07-24 03:20 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011). Temp = 210.15K / 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 @ 13 1.457e+02 1.070e+00 2.627e+00 o Endo_TS1_G16_PCM_carbon_tetrachloride_def2tzvpp_v_01: iso @ 13 433.5 4.757e+01 1.032e+00 2.789e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.060403 3.062716 1.036872 0.942033 3.172262 1.056399 3.351176 --------------------------------------------------------------------------