KINISOT.py v 2.0.1: 2023-09-21 12:57 Unable to find vibrational scaling factor for RB3LYP/def2QZVPP; using value of 1.0 Temp = 195.15K / Vib. scale factor = 1.0 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o endo-react -------------------------------------------------------------------------- o endo-TS 353.9 o endo-react: iso @ 13 2.271e+02 1.060e+00 2.676e+00 o endo-TS: iso @ 13 337.5 8.581e+01 1.034e+00 2.795e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.048522 2.646581 1.024748 0.957453 2.722685 1.029360 2.802623 -------------------------------------------------------------------------- KIE = 2.802623 /1.325984 2.113617