KINISOT.py v 2.0.1: 2023-08-17 19:20 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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_chloroform_def2tzvpp_v_02_reactant_solvated_2 -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_2 324.8 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_reactant_solvated_2: iso @ 14 1.453e+02 1.073e+00 2.714e+00 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_2: iso @ 14 313.6 1.244e+02 1.057e+00 2.811e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.035852 1.168082 1.014890 0.965659 1.185806 1.015395 1.204061 --------------------------------------------------------------------------