KINISOT.py v 2.0.1: 2023-07-27 11:13 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_carbon_tetrachloride_WB97XD_def2qzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_carbon_tetrachloride_WB97XD_def2qzvpp_v_01 605.3 o Endo_TS1_G16_PCM_carbon_tetrachloride_WB97XD_def2qzvpp_v_01_reactant: iso @ 13 1.103e+02 1.070e+00 2.570e+00 o Endo_TS1_G16_PCM_carbon_tetrachloride_WB97XD_def2qzvpp_v_01: iso @ 13 558.0 3.522e+01 1.034e+00 2.784e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.084702 3.133112 1.035760 0.923092 3.249302 1.132605 3.680175 --------------------------------------------------------------------------