KINISOT.py v 2.0.1: 2023-08-25 15:36 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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_stretched -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_02_EDG 865.1 o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_01_reactant_EDG_stretched: iso @ 14 8.019e+01 1.092e+00 2.742e+00 o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_02_EDG: iso @ 14 848.6 8.224e+01 1.051e+00 2.800e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.019466 0.974989 1.038597 0.979248 1.010910 1.148449 1.160978 --------------------------------------------------------------------------