KINISOT.py v 2.0.1: 2023-08-22 15:46 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011). Temp = 226.15K / 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_EDG -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_02_EDG 865.1 o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_01_reactant_EDG: iso @ 14 8.240e+01 1.077e+00 2.742e+00 o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_02_EDG: iso @ 14 848.6 8.224e+01 1.051e+00 2.802e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.019466 1.001932 1.024482 0.978428 1.023868 1.148449 1.175860 --------------------------------------------------------------------------