KINISOT.py v 2.0.1: 2023-07-31 12:12 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 = 210.15K / 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 @ 14 1.463e+02 1.058e+00 2.654e+00 o Endo_TS1_G16_PCM_carbon_tetrachloride_WB97XD_def2tzvpp_v_01: iso @ 14 577.0 1.191e+02 1.040e+00 2.744e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.042470 1.229024 1.017233 0.967074 1.260388 1.085207 1.367782 --------------------------------------------------------------------------