KINISOT.py v 2.0.1: 2023-10-11 09:25 Unable to find vibrational scaling factor for RB3LYP/def2QZVPP; using value of 1.0 Temp = 210.15K / 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 1.503e+02 1.051e+00 2.657e+00 o endo-TS1: iso @ 14 389.4 1.267e+02 1.042e+00 2.742e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.041728 1.186192 1.008976 0.969161 1.208332 1.029448 1.243915 -------------------------------------------------------------------------- KIE = 3.018123 /1.243915 = 2.426309675500336