KINISOT.py v 2.0.1: 2023-07-27 13:38 Unable to find vibrational scaling factor for RwB97XD/def2QZVPP; using value of 1.0 Temp = 195.15K / 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 2.416e+02 1.061e+00 2.605e+00 o Endo_TS1_G16_PCM_dichloroethane_WB97XD_def2qzvpp_v_01: iso @ 13 496.3 6.877e+01 1.027e+00 2.793e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.071036 3.513386 1.032954 0.932731 3.625495 1.118825 4.056296 --------------------------------------------------------------------------