KINISOT.py v 2.0.1: 2023-08-17 19:24 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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_02_reactant_solvated_2 -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_2 324.8 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_reactant_solvated_2: iso @ 13 6.300e+01 1.096e+00 2.698e+00 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_2: iso @ 13 311.9 3.068e+01 1.056e+00 2.812e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.041383 2.053174 1.037512 0.959715 2.128981 1.012090 2.154720 --------------------------------------------------------------------------