KINISOT.py v 2.0.1: 2023-07-27 11:12 Unable to find vibrational scaling factor for RwB97XD/def2QZVPP; using value of 1.0 Temp = 210.15K / 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 @ 14 1.663e+02 1.066e+00 2.656e+00 o Endo_TS1_G16_PCM_carbon_tetrachloride_WB97XD_def2qzvpp_v_01: iso @ 14 580.8 1.343e+02 1.039e+00 2.773e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.042090 1.237804 1.026435 0.957581 1.267839 1.086155 1.377070 --------------------------------------------------------------------------