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 @ 14 7.050e+01 1.070e+00 2.656e+00 o endo-TS: iso @ 14 416.5 6.067e+01 1.053e+00 2.758e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.041183 1.161956 1.015894 0.963020 1.183587 1.022689 1.210441 -------------------------------------------------------------------------- KIE = 2.681398/1.210441 = 2.215224038181126