KINISOT.py v 2.0.1: 2024-07-13 15:33 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011). Temp = 195.15K / Vib. scale factor = 0.985 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o R -------------------------------------------------------------------------- o TS3 425.2 o R: iso @ 18 19 24 25 26 32 33 34 35 37 38 39 40 1.524e+30 4.124e+00 5.135e+05 o TS3: iso @ 18 19 24 25 26 32 33 34 35 37 38 39 40 351.2 4.741e+29 3.344e+00 6.246e+05 -------------------------------------------------------------------------- KIE @ 195.15 K 1.210636 3.213923 1.233305 0.822136 3.945150 1.164817 4.595377 --------------------------------------------------------------------------