KINISOT.py v 2.0.1: 2023-10-13 06:19 Unable to find vibrational scaling factor for RB2PLYPD3-FC/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-react -------------------------------------------------------------------------- o endo-TS1 433.6 o exo-react: iso @ 13 7.311e+01 1.066e+00 2.634e+00 o endo-TS1: iso @ 13 409.8 2.875e+01 1.042e+00 2.767e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.058021 2.543326 1.022389 0.952079 2.619298 1.031285 2.701244 -------------------------------------------------------------------------- KIE = 2.701244 /1.220836 = 2.212618238649581