KINISOT.py v 2.0.1: 2023-08-16 12:39 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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 @ 13 2.327e+02 1.067e+00 2.558e+00 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_EWG: iso @ 13 553.9 4.665e+01 1.022e+00 2.806e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.098255 4.988215 1.043719 0.911833 5.213712 1.250294 6.518672 --------------------------------------------------------------------------