KINISOT.py v 2.0.1: 2023-07-27 12:30 Unable to find vibrational scaling factor for RwB97XD/def2QZVPP; using value of 1.0 Temp = 210.15K / 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 @ 14 1.664e+02 1.057e+00 2.662e+00 o Endo_TS1_G16_PCM_chloroform_WB97XD_def2qzvpp_v_01: iso @ 14 538.0 1.339e+02 1.042e+00 2.748e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.042018 1.242859 1.014890 0.968869 1.273447 1.068154 1.360237 --------------------------------------------------------------------------