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 @ 13 1.655e+02 1.051e+00 2.634e+00 o endo-TS1: iso @ 13 409.8 5.448e+01 1.031e+00 2.767e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.058021 3.037850 1.019657 0.952079 3.120235 1.047063 3.267083 -------------------------------------------------------------------------- KIE = 3.267083/1.269089 = 2.574352941361875