KINISOT.py v 2.0.1: 2023-08-24 12:13 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 @ 14 7.345e+01 1.071e+00 2.662e+00 o Endo_TS1_G16_PCM_chloroform_WB97XD_def2qzvpp_v_01: iso @ 14 538.0 6.118e+01 1.055e+00 2.748e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.042018 1.200393 1.015421 0.968869 1.230580 1.042625 1.283033 --------------------------------------------------------------------------