KINISOT.py v 2.0.1: 2023-07-23 23:45 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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 -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_01 409.6 o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_01_reactant: iso @ 13 6.595e+01 1.084e+00 2.646e+00 o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_01: iso @ 13 389.1 2.708e+01 1.046e+00 2.788e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.052755 2.435075 1.036302 0.949073 2.521306 1.025189 2.584815 --------------------------------------------------------------------------