KINISOT.py v 2.0.1: 2023-09-26 09:08 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 endo-react -------------------------------------------------------------------------- o endo-TS 433.6 o endo-react: iso @ 13 7.279e+01 1.066e+00 2.634e+00 o endo-TS: iso @ 13 409.8 2.875e+01 1.042e+00 2.775e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.058021 2.532110 1.022404 0.949256 2.600054 1.031285 2.681398 -------------------------------------------------------------------------- KIE = 2.681398/1.210441 = 2.215224038181126