KINISOT.py v 2.0.1: 2023-07-24 03:15 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011). Temp = 195.15K / 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 2.137e+02 1.065e+00 2.627e+00 o Endo_TS1_G16_PCM_carbon_tetrachloride_def2tzvpp_v_01: iso @ 13 433.5 6.401e+01 1.028e+00 2.789e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.060403 3.337881 1.036063 0.942033 3.454572 1.068163 3.690048 --------------------------------------------------------------------------