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 @ 14 6.742e+01 1.068e+00 2.657e+00 o endo-TS1: iso @ 14 389.4 5.841e+01 1.055e+00 2.742e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.041728 1.154243 1.011630 0.969161 1.178880 1.019775 1.202192 -------------------------------------------------------------------------- KIE = 2.531581 / 1.202192 = 2.105804230938153