KINISOT.py v 2.0.1: 2023-07-23 23:44 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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 -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_01 409.6 o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_01_reactant: iso @ 14 1.028e+02 1.076e+00 2.664e+00 o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_01: iso @ 14 394.8 8.415e+01 1.048e+00 2.783e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.037478 1.221155 1.027259 0.957217 1.245776 1.022936 1.274350 --------------------------------------------------------------------------