KINISOT.py v 2.0.1: 2023-10-13 06:22 Unable to find vibrational scaling factor for RB2PLYPD3-FC/def2QZVPP; using value of 1.0 Temp = 226.15K / 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 1.153e+02 1.057e+00 2.634e+00 o endo-TS1: iso @ 13 409.8 4.106e+01 1.035e+00 2.767e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.058021 2.808180 1.020894 0.952079 2.887835 1.039498 3.001900 -------------------------------------------------------------------------- KIE = 3.001900/1.246996 = 2.407305235943018