KINISOT.py v 2.0.1: 2023-08-16 12:41 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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_EWG -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_EWG 608.4 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_reactant_EWG: iso @ 14 1.540e+02 1.070e+00 2.694e+00 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_EWG: iso @ 14 585.7 1.241e+02 1.043e+00 2.800e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.038642 1.241192 1.026408 0.962183 1.273159 1.080684 1.375883 --------------------------------------------------------------------------