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 @ 13 2.012e+02 1.059e+00 2.597e+00 o Endo_TS1_G16_PCM_chlorobenzene_WB97XD_def2tzvpp_v_01: iso @ 13 511.4 6.104e+01 1.028e+00 2.778e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.074148 3.295966 1.030506 0.935170 3.411834 1.136754 3.878418 --------------------------------------------------------------------------