Additional C6H6 + 3Br2 PES

Starting structures for transition states (PhHBr+ + Br5-) was found by Coalescence Kick (CK) method .
CK method: Sergeeva A.P., Averkiev B.B., Zhai H.-J., Boldyrev A.I., and Wang L.-S. J. Chem. Phys. 134, 224304 (2011)

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)
-22.47 -22.47 -20.40 -20.40 -20.13 -20.13 -18.85 -18.85 -15.85 -15.85 -6.59 -6.59 -6.33 -6.33 -4.68 -4.68 -4.68 -4.68 -4.64 -4.64 -4.63 -4.63 -4.57 -4.57 -3.56 -3.56 -3.43 -3.43 -3.11 -3.11 -2.94 -2.94 -2.79 -2.79 -2.70 -2.70 -1.83 -1.83 -1.77 -1.77 -0.50 -0.50 1.86 1.86 3.23 3.23 3.28 3.28 3.96 3.96 4.11 4.11 4.36 4.36 4.38 4.38 6.35 6.35 6.52 6.52 9.10 9.10
Summary energy of noninteracting reagents is taken to be zero energy.