KINISOT.py v 2.0.1: 2023-07-26 20:31 Unable to find vibrational scaling factor for RB3LYP/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_def2qzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_dichloroethane_def2qzvpp_v_01 409.4 o Endo_TS1_G16_PCM_dichloroethane_def2qzvpp_v_01_reactant: iso @ 14 1.577e+02 1.070e+00 2.670e+00 o Endo_TS1_G16_PCM_dichloroethane_def2qzvpp_v_01: iso @ 14 394.8 1.272e+02 1.043e+00 2.787e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.037068 1.239128 1.026274 0.957739 1.263089 1.026895 1.297059 --------------------------------------------------------------------------