Cory Pye's Small Molecule Structure Database

• All structures are arranged by nuclear symmetry starting with the more symmetrical point groups first. Within each symmetry, molecules containing atoms of higher Z appear last.
• The structures were optimized using ADF 2.0, unless otherwise specified. The options include INTEGRATION 6.0, DZP basis sets (III), frozen cores, SCF criteria 1.d-05, Geometry criteria 1.d-05., LDA VWN.

• 1-atomics
• 2-atomics
• 3-atomics
• 4-atomics
• 5-atomics