KINISOT.py v 2.0.1: 2023-07-27 12:32 Unable to find vibrational scaling factor for RwB97XD/def2QZVPP; using value of 1.0 Temp = 250.15K / 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 6.983e+01 1.074e+00 2.593e+00 o Endo_TS1_G16_PCM_chloroform_WB97XD_def2qzvpp_v_01: iso @ 13 521.0 2.631e+01 1.042e+00 2.767e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.076009 2.654121 1.030452 0.937179 2.757952 1.074112 2.962350 --------------------------------------------------------------------------