KINISOT.py v 2.0.1: 2023-08-18 09:53 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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_02_reactant_solvated_1 -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_1 381.4 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_reactant_solvated_1: iso @ 13 1.434e+02 1.068e+00 2.669e+00 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_1: iso @ 13 363.4 5.344e+01 1.038e+00 2.796e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.049626 2.682949 1.028194 0.954400 2.763455 1.030051 2.846498 --------------------------------------------------------------------------