KINISOT.py v 2.0.1: 2023-09-21 12:57 Unable to find vibrational scaling factor for RB3LYP/def2QZVPP; using value of 1.0 Temp = 195.15K / 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 2.389e+02 1.065e+00 2.694e+00 o endo-TS: iso @ 14 339.8 1.883e+02 1.049e+00 2.797e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.041536 1.268869 1.015764 0.963339 1.293192 1.025357 1.325984 -------------------------------------------------------------------------- KIE = 2.802623 /1.325984 2.113617