KINISOT.py v 2.0.1: 2023-07-27 10:27 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 = 250.15K / 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 @ 13 6.266e+01 1.082e+00 2.606e+00 o Endo_TS1_G16_PCM_dichloroethane_WB97XD_def2tzvpp_v_01: iso @ 13 494.4 2.524e+01 1.045e+00 2.779e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.070721 2.482869 1.035118 0.937653 2.580254 1.060111 2.735354 --------------------------------------------------------------------------