KINISOT.py v 2.0.1: 2023-09-25 13:07 Unable to find vibrational scaling factor for RB2PLYPD3-FC/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 exo-react -------------------------------------------------------------------------- o exo-TS 427.7 o exo-react: iso @ 14 2.451e+02 1.045e+00 2.646e+00 o exo-TS: iso @ 14 406.1 7.320e+01 1.027e+00 2.767e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.052976 3.348514 1.017694 0.956345 3.431646 1.050143 3.603718 -------------------------------------------------------------------------- KIE = 3.603718 / 1.254046 = 2.873672895571614