KINISOT.py v 2.0.1: 2023-07-27 12:27 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 @ 14 2.465e+02 1.053e+00 2.662e+00 o Endo_TS1_G16_PCM_chloroform_WB97XD_def2qzvpp_v_01: iso @ 14 538.0 1.951e+02 1.037e+00 2.748e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.042018 1.263803 1.014513 0.968869 1.294426 1.085320 1.404867 --------------------------------------------------------------------------