KINISOT.py v 2.0.1: 2023-10-13 06:21 Unable to find vibrational scaling factor for RB2PLYPD3-FC/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 exo-react -------------------------------------------------------------------------- o endo-TS1 433.6 o exo-react: iso @ 14 1.601e+02 1.050e+00 2.656e+00 o endo-TS1: iso @ 14 416.5 1.325e+02 1.040e+00 2.748e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.041183 1.207859 1.009742 0.966447 1.227246 1.034095 1.269089 -------------------------------------------------------------------------- KIE = 3.267083/1.269089 = 2.574352941361875