KINISOT.py v 2.0.1: 2023-07-31 12:23 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_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 2.011e+02 1.060e+00 2.604e+00 o Endo_TS1_G16_PCM_DCM_WB97XD_def2tzvpp_v_01: iso @ 13 497.3 6.242e+01 1.028e+00 2.779e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.071244 3.222186 1.030602 0.937315 3.334384 1.119970 3.734409 --------------------------------------------------------------------------