KINISOT.py v 2.0.1: 2023-07-27 02:46 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 = 195.15K / Vib. scale factor = 0.975 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o Endo_TS1_G16_PCM_carbon_tetrachloride_WB97XD_def2tzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_carbon_tetrachloride_WB97XD_def2tzvpp_v_01 601.5 o Endo_TS1_G16_PCM_carbon_tetrachloride_WB97XD_def2tzvpp_v_01_reactant: iso @ 13 2.021e+02 1.054e+00 2.570e+00 o Endo_TS1_G16_PCM_carbon_tetrachloride_WB97XD_def2tzvpp_v_01: iso @ 13 554.7 5.668e+01 1.026e+00 2.764e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.084317 3.564983 1.027368 0.930071 3.693651 1.208670 4.464404 --------------------------------------------------------------------------