KINISOT.py v 2.0.1: 2023-08-25 15:53 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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_03_reactant_solvated -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_solvated 240.1 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_03_reactant_solvated: iso @ 13 1.492e+02 1.080e+00 2.726e+00 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_solvated: iso @ 13 232.8 7.136e+01 1.043e+00 2.812e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.031419 2.091374 1.034996 0.969285 2.163998 1.007097 2.179356 --------------------------------------------------------------------------