KINISOT.py v 2.0.1: 2024-07-16 06:14 Unable to find vibrational scaling factor for RB2PLYPD3-FC/def2TZVPP; using value of 1.0 Temp = 298.15K / Vib. scale factor = 1.0 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o Ra -------------------------------------------------------------------------- o TS3a 494.4 o Ra: iso @ 18 19 24 25 26 32 33 34 35 37 38 39 40 1.480e+20 9.227e+00 5.028e+05 o TS3a: iso @ 18 19 24 25 26 32 33 34 35 37 38 39 40 399.6 6.567e+19 7.112e+00 6.199e+05 -------------------------------------------------------------------------- KIE @ 298.15 K 1.237417 2.252994 1.297332 0.811118 2.933671 1.093706 3.208575 --------------------------------------------------------------------------