KINISOT.py v 2.0.1: 2023-09-25 12:56 Unable to find vibrational scaling factor for RB2PLYPD3-FC/def2QZVPP; using value of 1.0 Temp = 250.15K / 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 @ 13 7.110e+01 1.066e+00 2.663e+00 o exo-TS: iso @ 13 412.5 6.187e+01 1.053e+00 2.748e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.036696 1.149214 1.012531 0.968978 1.168891 1.019708 1.191928 -------------------------------------------------------------------------- KIE = 2.713245 /1.191928 = 2.27634974595781