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v 2.0.1: 2023-08-17 19:19 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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 = 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 @ 14 2.130e+02 1.067e+00 2.714e+00 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_2: iso @ 14 313.6 1.802e+02 1.052e+00 2.811e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.035852 1.182115 1.014164 0.965659 1.199194 1.018148 1.220957 --------------------------------------------------------------------------