KINISOT.py v 2.0.1: 2023-08-17 19:18 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011). Temp = 195.15K / 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 2.025e+02 1.072e+00 2.698e+00 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_2: iso @ 13 311.9 8.053e+01 1.038e+00 2.812e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.041383 2.514653 1.033191 0.959715 2.596641 1.020798 2.650644 --------------------------------------------------------------------------