KINISOT.py v 2.0.1: 2023-08-25 15:55 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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_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 @ 14 6.588e+01 1.097e+00 2.725e+00 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_solvated: iso @ 14 232.6 5.887e+01 1.071e+00 2.812e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.032411 1.119175 1.024186 0.968929 1.146626 1.005084 1.152455 --------------------------------------------------------------------------