KINISOT.py v 2.0.1: 2023-07-31 12:27 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_DCM_WB97XD_def2tzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_DCM_WB97XD_def2tzvpp_v_01 532.7 o Endo_TS1_G16_PCM_DCM_WB97XD_def2tzvpp_v_01_reactant: iso @ 13 6.266e+01 1.081e+00 2.604e+00 o Endo_TS1_G16_PCM_DCM_WB97XD_def2tzvpp_v_01: iso @ 13 497.3 2.515e+01 1.045e+00 2.779e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.071244 2.491291 1.035071 0.937315 2.589218 1.061467 2.748368 --------------------------------------------------------------------------