KINISOT.py v 2.0.1: 2023-10-11 09:31 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 exo-react2 -------------------------------------------------------------------------- o endo-TS1 405.6 o exo-react2: iso @ 13 7.086e+01 1.067e+00 2.645e+00 o endo-TS1: iso @ 13 384.7 2.959e+01 1.044e+00 2.762e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.054327 2.394959 1.021120 0.957588 2.469046 1.025328 2.531581 -------------------------------------------------------------------------- KIE = 2.531581 / 1.202192 = 2.105804230938153