KINISOT.py v 2.0.1: 2023-08-11 12:24 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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_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 @ 14 2.142e+02 1.063e+00 2.662e+00 o Endo_TS1_G16_PCM_chlorobenzene_def2tzvpp_v_01: iso @ 14 406.5 1.701e+02 1.037e+00 2.774e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.037868 1.259119 1.024917 0.959325 1.284882 1.035287 1.330222 --------------------------------------------------------------------------