KINISOT.py v 2.0.1: 2023-07-27 03:24 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 = 250.15K / Vib. scale factor = 0.975 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o Endo_TS1_G16_PCM_chloroform_WB97XD_def2tzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_chloroform_WB97XD_def2tzvpp_v_01 557.7 o Endo_TS1_G16_PCM_chloroform_WB97XD_def2tzvpp_v_01_reactant: iso @ 14 6.611e+01 1.077e+00 2.661e+00 o Endo_TS1_G16_PCM_chloroform_WB97XD_def2tzvpp_v_01: iso @ 14 535.1 5.523e+01 1.057e+00 2.758e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.042310 1.196958 1.019326 0.964778 1.226920 1.042342 1.278870 --------------------------------------------------------------------------