KINISOT.py v 2.0.1: 2023-10-09 10:34 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 exo-react -------------------------------------------------------------------------- o endo-TS 405.6 o exo-react: iso @ 13 2.209e+02 1.046e+00 2.645e+00 o endo-TS: iso @ 13 384.7 7.686e+01 1.028e+00 2.742e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.054327 2.873902 1.016894 0.964469 2.971743 1.045064 3.105662 -------------------------------------------------------------------------- KIE == 3.105662/1.340205 = 2.317303696076347