KINISOT.py v 2.0.1: 2023-07-27 12:31 Unable to find vibrational scaling factor for RwB97XD/def2QZVPP; using value of 1.0 Temp = 226.15K / Vib. scale factor = 1.0 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o Endo_TS1_G16_PCM_chloroform_WB97XD_def2qzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_chloroform_WB97XD_def2qzvpp_v_01 560.6 o Endo_TS1_G16_PCM_chloroform_WB97XD_def2qzvpp_v_01_reactant: iso @ 13 1.096e+02 1.065e+00 2.593e+00 o Endo_TS1_G16_PCM_chloroform_WB97XD_def2qzvpp_v_01: iso @ 13 521.0 3.722e+01 1.035e+00 2.767e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.076009 2.943804 1.028817 0.937179 3.054116 1.096661 3.349330 --------------------------------------------------------------------------