KINISOT.py v 2.0.1: 2023-08-03 13:03 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_chlorobenzene_WB97XD_def2tzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_chlorobenzene_WB97XD_def2tzvpp_v_01 549.3 o Endo_TS1_G16_PCM_chlorobenzene_WB97XD_def2tzvpp_v_01_reactant: iso @ 14 2.155e+02 1.059e+00 2.661e+00 o Endo_TS1_G16_PCM_chlorobenzene_WB97XD_def2tzvpp_v_01: iso @ 14 527.1 1.710e+02 1.039e+00 2.761e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.042267 1.260258 1.019262 0.963791 1.290348 1.080504 1.394227 --------------------------------------------------------------------------