KINISOT.py v 2.0.1: 2023-08-20 13:02 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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_DCM_def2tzvpp_v_01_reactant_EWG -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_02_EWG 607.3 o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_01_reactant_EWG: iso @ 13 7.025e+01 1.087e+00 2.558e+00 o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_02_EWG: iso @ 13 552.9 2.002e+01 1.039e+00 2.808e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.098405 3.509189 1.046330 0.911079 3.674468 1.115365 4.098372 --------------------------------------------------------------------------