KINISOT.py v 2.0.1: 2023-07-27 12:26 Unable to find vibrational scaling factor for RwB97XD/def2QZVPP; using value of 1.0 Temp = 195.15K / 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 2.311e+02 1.054e+00 2.593e+00 o Endo_TS1_G16_PCM_chloroform_WB97XD_def2qzvpp_v_01: iso @ 13 521.0 6.612e+01 1.027e+00 2.767e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.076009 3.494589 1.026042 0.937179 3.615760 1.149235 4.155359 --------------------------------------------------------------------------