KINISOT.py v 2.0.1: 2023-07-27 11:14 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_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 7.027e+01 1.080e+00 2.570e+00 o Endo_TS1_G16_PCM_carbon_tetrachloride_WB97XD_def2qzvpp_v_01: iso @ 13 558.0 2.503e+01 1.041e+00 2.784e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.084702 2.807959 1.037497 0.923092 2.916976 1.099898 3.208377 --------------------------------------------------------------------------