KINISOT.py v 2.0.1: 2023-08-25 15:54 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011). Temp = 226.15K / 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 1.047e+02 1.085e+00 2.726e+00 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_solvated: iso @ 13 232.8 5.276e+01 1.049e+00 2.812e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.031419 1.985004 1.034910 0.969285 2.053763 1.006086 2.066262 --------------------------------------------------------------------------