KINISOT.py v 2.0.1: 2023-08-16 12:33 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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_01_reactant_EDG -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_EDG 768.4 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_reactant_EDG: iso @ 13 1.222e+02 1.073e+00 2.456e+00 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_EDG: iso @ 13 672.2 2.503e+01 1.029e+00 2.790e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.143133 4.880335 1.042499 0.880367 5.120184 1.740674 8.912572 --------------------------------------------------------------------------