KINISOT.py v 2.0.1: 2023-08-25 15:53 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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_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 2.145e+02 1.077e+00 2.725e+00 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_solvated: iso @ 14 232.6 1.857e+02 1.051e+00 2.812e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.032411 1.155259 1.025190 0.968929 1.184754 1.008549 1.194882 --------------------------------------------------------------------------