H. Rzepa, Bromination of benzene

B3LYP+D3/6-311++G(2d,2p)/SCRF=benzene model

C6H6 + 2Br2 PES

Click on a level title to download xyz file
Click on energy level to view 3D structure (run jmol java-applet)
-10.10 -10.10 0.00 0.00 11.70 11.70 12.60 12.60 14.80 14.80 19.10 19.10 22.80 22.80 24.70 24.70 26.00 26.00 26.90 26.90 27.20 27.20 29.20 29.20

C6H6 + 3Br2 PES

Click on a level title to download xyz file
Click on energy level to view 3D structure (run jmol java-applet)
-9.00 -9.00 0.00 0.00 1.80 1.80 10.50 10.50 10.60 10.60 12.50 12.50 12.80 12.80 14.10 14.10 17.10 17.10 19.00 19.00 23.20 23.20