KINISOT.py v 2.0.1: 2023-09-25 12:56 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 exo-TS 427.7 o exo-react: iso @ 14 7.311e+01 1.066e+00 2.646e+00 o exo-TS: iso @ 14 406.1 2.848e+01 1.044e+00 2.767e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.052976 2.567166 1.021098 0.956345 2.639698 1.027862 2.713245 -------------------------------------------------------------------------- KIE = 2.713245 /1.191928 = 2.27634974595781