C6H6 + 3Br2 PES

Geometry optimization by DFT/PBE/L1 (PRIRODA program, basis like cc-pVDZ),

Click on a level title to download xyz file
Click on energy level to view 3D structure (run jmol java-applet)
-20.51 -20.51 -20.13 -20.13 -18.92 -18.92 -18.12 -18.12 -15.92 -15.92 -15.11 -15.11 -11.97 -11.97 -6.33 -6.33 -5.62 -5.62 -4.91 -4.91 -4.82 -4.82 -4.63 -4.63 -4.57 -4.57 -4.32 -4.32 -4.03 -4.03 -3.01 -3.01 -2.20 -2.20 -1.92 -1.92 -0.93 -0.93 -0.55 -0.55 0.86 0.86 0.95 0.95 1.35 1.35 1.59 1.59 2.11 2.11 4.77 4.77 7.87 7.87 12.20 12.20 -3.00 -3.00