KINISOT.py v 2.0.1: 2023-09-21 13:00 Unable to find vibrational scaling factor for RB3LYP/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 353.9 o endo-react: iso @ 14 7.167e+01 1.085e+00 2.694e+00 o endo-TS: iso @ 14 339.8 5.952e+01 1.068e+00 2.797e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.041536 1.204145 1.016834 0.963339 1.228521 1.014590 1.246444 -------------------------------------------------------------------------- KIE = 2.243985 / 1.246444 = 1.800309520523987