The Cambridge Cluster Database

Ab Initio Results for C60Isomers and Rearrangements

The databases below correspond to the results described in:

Y. Kumeda and D.J. Wales, Chem. Phys. Lett., 374, 125-131 (2003), "Ab initio study of rearrangements between C60 fullerenes".

Results for the BLYP functional

Results for the LDA functional

Data for disconnectivity graph construction

Previous results for a tight-binding potential were analysed in:

T.R. Walsh and D.J. Wales, J. Chem. Phys., 109, 6691-6700 (1998), "Relaxation Dynamics of C60".