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 @ 14 1.159e+02 1.063e+00 2.662e+00 o Endo_TS1_G16_PCM_chloroform_WB97XD_def2qzvpp_v_01: iso @ 14 538.0 9.468e+01 1.047e+00 2.748e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.042018 1.223888 1.015174 0.968869 1.254360 1.055483 1.323956 --------------------------------------------------------------------------