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The SMD is automatically queried by building
(or importing) molecules. If a molecule exists in the SMD, its name
will appear in the lower right hand corner of Spartan's interface.
Users can replace their constructed or imported molecule
with the SMD entry by clicking on the arrow next to its name, selecting
the available QM model structure and clicking on the retrieve button.
All retrieved entries contain: molecule name, molecular weight, point
group, surface area, molecular volume gas phase energy, aqueous solvation
energy, Energy of HOMO, Energy of LUMO, dipole moment, and atomic
charges.
The SMD also offers a searchable storage
format for calculations. Users can import or build collections of
molecules related to specific research projects. These collections
can be searched in place of, or in conjunction with, the SMD, providing
users with a compressed storage library containing 3D structure information
and a host of calculated properties.
As of the release of Spartan'10, the SMD contains more than 500,000 entries, including ~2,500 new organometallic molecules. |
