KINISOT.py v 2.0.1: 2023-08-25 15:54 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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_chloroform_def2tzvpp_v_03_reactant_solvated -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_solvated 240.1 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_03_reactant_solvated: iso @ 14 1.462e+02 1.082e+00 2.725e+00 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_solvated: iso @ 14 232.6 1.279e+02 1.056e+00 2.812e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.032411 1.143419 1.024948 0.968929 1.172335 1.007311 1.180906 --------------------------------------------------------------------------