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 @ 14 1.118e+02 1.057e+00 2.656e+00 o endo-TS1: iso @ 14 416.5 9.380e+01 1.045e+00 2.748e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.041183 1.191828 1.010852 0.966447 1.212289 1.028629 1.246996 -------------------------------------------------------------------------- KIE = 3.001900/1.246996 = 2.407305235943018