KINISOT.py v 2.0.1: 2023-07-31 12:25 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_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 @ 14 1.469e+02 1.065e+00 2.662e+00 o Endo_TS1_G16_PCM_DCM_WB97XD_def2tzvpp_v_01: iso @ 14 511.2 1.184e+02 1.044e+00 2.763e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.042107 1.240311 1.019894 0.963494 1.270126 1.059105 1.345197 --------------------------------------------------------------------------