KINISOT.py v 2.0.1: 2023-07-27 13:40 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_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 @ 14 1.664e+02 1.070e+00 2.663e+00 o Endo_TS1_G16_PCM_dichloroethane_WB97XD_def2qzvpp_v_01: iso @ 14 510.2 1.339e+02 1.042e+00 2.787e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.041805 1.242898 1.026491 0.955337 1.269795 1.058331 1.343863 --------------------------------------------------------------------------