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v 2.0.1: 2023-08-17 19:24 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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 @ 14 6.554e+01 1.089e+00 2.714e+00 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_2: iso @ 14 313.6 5.752e+01 1.071e+00 2.811e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.035852 1.139421 1.016294 0.965659 1.158310 1.010553 1.170533 --------------------------------------------------------------------------