C6H6 + 3Br2 PES

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

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-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
Summary energy of non-interacting reagents is taken to be zero energy.

Relaxation of high-energy complex PhBr_8a (PhBr+HBr3+Br2)

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-22.47 -22.47 -20.40 -20.40 -18.85 -18.85 -17.11 -17.11 -10.68 -10.68 -9.04 -9.04 -8.49 -8.49 -8.25 -8.25 -8.24 -8.24 -7.70 -7.70 -7.28 -7.28 -7.02 -7.02 -6.95 -6.95 -4.47 -4.47 -4.03 -4.03 -3.89 -3.89 -3.35 -3.35 -3.14 -3.14 -2.35 -2.35 0.74 0.74 1.07 1.07
Summary energy of non-interacting reagents is taken to be zero energy.

Additional C6H6 + 3Br2 PES

Starting structures for transition states (PhHBr+ + Br5-) was genarated 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)

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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 non-interacting reagents is taken to be zero energy.