KINISOT.py v 2.0.1: 2023-08-17 19:19 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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_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 1.386e+02 1.079e+00 2.698e+00 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_2: iso @ 13 311.9 5.888e+01 1.042e+00 2.812e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.041383 2.354469 1.034636 0.959715 2.434634 1.017640 2.477581 --------------------------------------------------------------------------