KINISOT.py v 2.0.1: 2023-10-08 07:45 Unable to find vibrational scaling factor for RB3LYP/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 endo_react -------------------------------------------------------------------------- o endo_TS1 668.8 o endo_react: iso @ 14 7.512e+01 1.083e+00 2.684e+00 o endo_TS1: iso @ 14 642.3 5.990e+01 1.057e+00 2.796e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.041243 1.254113 1.024801 0.959788 1.284410 1.067375 1.370947 -------------------------------------------------------------------------- KIE = 4.193508/1.370947 = 3.058840349043398