KINISOT.py v 2.0.1: 2023-08-16 12:40 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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_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 2.268e+02 1.065e+00 2.694e+00 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_EWG: iso @ 14 585.7 1.797e+02 1.038e+00 2.800e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.038642 1.261978 1.026239 0.962183 1.294267 1.103870 1.428702 --------------------------------------------------------------------------