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 = 226.15K / 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 1.159e+02 1.075e+00 2.663e+00 o Endo_TS1_G16_PCM_dichloroethane_WB97XD_def2qzvpp_v_01: iso @ 14 510.2 9.470e+01 1.047e+00 2.787e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.041805 1.223924 1.026711 0.955337 1.250677 1.047923 1.310614 --------------------------------------------------------------------------