KINISOT.py v 2.0.1: 2023-08-11 12:26 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011). Temp = 226.15K / 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 1.026e+02 1.073e+00 2.662e+00 o Endo_TS1_G16_PCM_chlorobenzene_def2tzvpp_v_01: iso @ 14 406.5 8.413e+01 1.047e+00 2.774e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.037868 1.219972 1.025208 0.959325 1.245287 1.024800 1.276170 --------------------------------------------------------------------------