Conformational PES of bis-pyreno-benzene


See here
Energy is EDFT + ED3
EDFT: Priroda PBE/L1
ED3: S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132 (2010), 154104; S. Grimme, S. Ehrlich and L. Goerigk, J. Comput. Chem. 32 (2011), 1456-1465.

Click on ellipse to view 3D structure in popup window (run JSmol)
 kcal/mol 15 - 14 - 13 - 12 - 11 - 10 - 9 - 8 - 7 - 6 - 5 - 4 - 3 - 2 - 1 - 0 - 0.00 kcal C2v 0.00 kcal 7.92 kcal C2v-Cs_Z 7.92 kcal 11.15 kcal C2v-C2 11.15 kcal 0.58 kcal C2h 0.58 kcal 7.33 kcal C2h-Cs_U 7.33 kcal 10.05 kcal C2h-C2v 10.05 kcal 4.06 kcal Cs_U 4.06 kcal 4.58 kcal Cs_Z 4.58 kcal 7.19 kcal C2 7.19 kcal 15.14 kcal D2 15.14 kcal