KINISOT.py v 2.0.1: 2023-07-27 13:42 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_dichloroethane_WB97XD_def2qzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_dichloroethane_WB97XD_def2qzvpp_v_01 531.5 o Endo_TS1_G16_PCM_dichloroethane_WB97XD_def2qzvpp_v_01_reactant: iso @ 13 7.230e+01 1.081e+00 2.605e+00 o Endo_TS1_G16_PCM_dichloroethane_WB97XD_def2qzvpp_v_01: iso @ 13 496.3 2.713e+01 1.043e+00 2.793e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.071036 2.665251 1.036096 0.932731 2.758661 1.060956 2.926819 --------------------------------------------------------------------------