Bromine clusters and associates

Search method: Coalescence Kick (CK)
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 aka cc-pCVTZ)
with thermochemical ΔG (298.15 K) and Grimme's D3 corrections for energy of optimized geometry

On figure(s) below click on the level title to download xyz file ==>
Click on energy level to view 3D structure in browser (run JSmol) ==>

Br6 (3Br2)

2.29 2.29 3.07 3.07 3.16 3.16 3.67 3.67 3.73 3.73 4.08 4.08 4.09 4.09 4.61 4.61 6.13 6.13 6.37 6.37 15.38 15.38 15.75 15.75 16.19 16.19 20.71 20.71

Br8 (4Br2)

-3.09 -3.09 1.91 1.91 3.21 3.21 3.48 3.48 3.71 3.71 3.73 3.73 3.73 3.73 3.86 3.86 3.86 3.86 4.13 4.13 5.14 5.14 5.55 5.55 6.39 6.39 6.49 6.49 6.62 6.62 7.36 7.36 7.94 7.94 8.05 8.05 8.25 8.25 9.81 9.81 12.02 12.02 15.11 15.11 15.60 15.60 15.60 15.60 15.65 15.65 15.98 15.98 16.83 16.83 16.94 16.94 17.29 17.29 17.37 17.37 18.11 18.11 18.17 18.17 18.56 18.56 18.64 18.64 18.97 18.97 19.22 19.22

Br10 (5Br2)

-2.32 -2.32 -0.98 -0.98 -0.85 -0.85 2.08 2.08 2.83 2.83 3.63 3.63 3.68 3.68 3.73 3.73 3.84 3.84 4.04 4.04 4.81 4.81 4.96 4.96 4.96 4.96 5.10 5.10 5.14 5.14 5.15 5.15 5.15 5.15 5.31 5.31 5.41 5.41 5.64 5.64 5.66 5.66 5.76 5.76 5.77 5.77 5.79 5.79 6.02 6.02 6.03 6.03 6.06 6.06 6.06 6.06 6.07 6.07 6.32 6.32 6.76 6.76 6.94 6.94 6.95 6.95 7.25 7.25 7.52 7.52 7.63 7.63 7.84 7.84 7.88 7.88 7.89 7.89 8.34 8.34 8.56 8.56 8.78 8.78 8.99 8.99 9.55 9.55 9.72 9.72 10.42 10.42 10.59 10.59 12.22 12.22 12.31 12.31 13.00 13.00 13.67 13.67 13.71 13.71 14.04 14.04 14.78 14.78 15.43 15.43 15.54 15.54 16.15 16.15 17.42 17.42 18.05 18.05 18.17 18.17 18.41 18.41 18.67 18.67 18.73 18.73 18.91 18.91 19.25 19.25 19.32 19.32 19.54 19.54 19.70 19.70 19.91 19.91 20.00 20.00 21.89 21.89 22.13 22.13 22.29 22.29 23.26 23.26 25.85 25.85

Zero energy corresponds to separated
Feb 19 2018