KINISOT.py v 2.0.1: 2023-07-27 11:16 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 @ 14 7.341e+01 1.080e+00 2.656e+00 o Endo_TS1_G16_PCM_carbon_tetrachloride_WB97XD_def2qzvpp_v_01: iso @ 14 580.8 6.136e+01 1.052e+00 2.773e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.042090 1.196290 1.027153 0.957581 1.226174 1.052067 1.290018 --------------------------------------------------------------------------