KINISOT.py v 2.0.1: 2023-08-25 15:52 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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 @ 13 2.193e+02 1.075e+00 2.726e+00 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_solvated: iso @ 13 232.8 9.907e+01 1.038e+00 2.812e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.031419 2.213408 1.034965 0.969285 2.290201 1.008298 2.309205 --------------------------------------------------------------------------