KINISOT.py v 2.0.1: 2023-07-27 09:53 Found vibrational scaling factor 0.975 for RwB97XD/def2TZVPP level of theory REF: I. M. Alecu, J. Zheng, Y. Zhao, and D. G. Truhlar, J. Chem. Theory Comput. 6, 2872-2887 (2010). Temp = 226.15K / Vib. scale factor = 0.975 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o ENdo_TS1_G16_PCM_dichloroethane_WB97XD_def2tzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_dichloroethane_WB97XD_def2tzvpp_v_01 529.4 o ENdo_TS1_G16_PCM_dichloroethane_WB97XD_def2tzvpp_v_01_reactant: iso @ 14 1.032e+02 1.070e+00 2.662e+00 o Endo_TS1_G16_PCM_dichloroethane_WB97XD_def2tzvpp_v_01: iso @ 14 508.0 8.447e+01 1.049e+00 2.763e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.042092 1.221815 1.020325 0.963331 1.251484 1.047735 1.311224 --------------------------------------------------------------------------