Rearrangements of protonated cylohexa-1,4-diene

Geometry optimization by DFT/PBE/L1 (PRIRODA program, basis aka cc-pCVTZ)

On figure(s) below click on the level title to download xyz file ==>
Click on energy level to view 3D structure in browser (run JSmol) ==>

-32.25 -32.25 -20.00 -20.00 -20.00 -20.00 -11.27 -11.27 -8.45 -8.45 -6.50 -6.50 0.00 0.00 0.92 0.92 1.26 1.26 1.28 1.28 1.45 1.45 1.45 1.45 6.35 6.35 7.74 7.74 9.38 9.38 17.68 17.68 18.99 18.99 23.28 23.28 24.44 24.44

IRC (concatenated xyz)

13-52,   13-5,   14-13,   14-14a,   14a-14a,   14_C,   14-C,   52-53,   53-5,   C-13,   C-52,   C-5

Fri May 12 2017