KINISOT.py v 2.0.1: 2023-07-24 02:39 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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_chloroform_def2tzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01 428.3 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_reactant: iso @ 13 1.027e+02 1.072e+00 2.638e+00 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01: iso @ 13 405.7 3.755e+01 1.037e+00 2.777e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.055641 2.734167 1.033187 0.949858 2.832560 1.036897 2.937072 --------------------------------------------------------------------------