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 = 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 @ 14 1.158e+02 1.072e+00 2.656e+00 o Endo_TS1_G16_PCM_carbon_tetrachloride_WB97XD_def2qzvpp_v_01: iso @ 14 580.8 9.499e+01 1.044e+00 2.773e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.042090 1.219261 1.026806 0.957581 1.249297 1.068908 1.335384 --------------------------------------------------------------------------