KINISOT.py v 2.0.1: 2023-09-28 16:10 Unable to find vibrational scaling factor for RB3LYP/def2QZVPP; using value of 1.0 Temp = 210.15K / Vib. scale factor = 1.0 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o endo_react -------------------------------------------------------------------------- o endo_TS1 764.5 o endo_react: iso @ 13 1.316e+02 1.067e+00 2.474e+00 o endo_TS1: iso @ 13 673.8 2.736e+01 1.027e+00 2.781e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.134624 4.809722 1.039291 0.889677 5.045930 1.679661 8.475449 -------------------------------------------------------------------------- KIE = 8.475449/ 1.147107 = 7.388542655567441