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 @ 13 6.889e+01 1.081e+00 2.676e+00 o endo-TS: iso @ 13 337.5 3.224e+01 1.051e+00 2.795e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.048522 2.136733 1.028733 0.957453 2.206723 1.016886 2.243985 -------------------------------------------------------------------------- KIE = 2.243985 / 1.246444 = 1.800309520523987