KINISOT.py v 2.0.1: 2023-08-11 12:27 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011). Temp = 250.15K / Vib. scale factor = 0.985 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o Endo_TS1_G16_PCM_chlorobenzene_def2tzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_chlorobenzene_def2tzvpp_v_01 421.9 o Endo_TS1_G16_PCM_chlorobenzene_def2tzvpp_v_01_reactant: iso @ 13 6.589e+01 1.082e+00 2.641e+00 o Endo_TS1_G16_PCM_chlorobenzene_def2tzvpp_v_01: iso @ 13 400.0 2.671e+01 1.046e+00 2.781e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.054665 2.467087 1.034725 0.949415 2.556114 1.027824 2.627236 --------------------------------------------------------------------------