KINISOT.py v 2.0.1: 2023-07-24 02:41 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011). Temp = 250.15K / 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 6.584e+01 1.081e+00 2.638e+00 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01: iso @ 13 405.7 2.652e+01 1.045e+00 2.777e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.055641 2.482647 1.033712 0.949858 2.573295 1.029255 2.648577 --------------------------------------------------------------------------