KINISOT.py v 2.0.1: 2023-09-29 07:06 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 569.0 o endo_react: iso @ 14 1.668e+02 1.071e+00 2.683e+00 o endo_TS1: iso @ 14 545.8 1.316e+02 1.042e+00 2.800e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.042596 1.268203 1.028333 0.958050 1.302648 1.072131 1.396609 -------------------------------------------------------------------------- KIE 4.854478 /1.396609 = 3.475903420356019