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Spartan includes access to a number of highly
useful molecular databases, including: The Spartan Molecular
Database, Spartan Reaction Database, Cambridge Structural Database*
and Protein Data Bank**.
*CSD must be licensed separately. **PDB access requires internet
connectivity.
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Databases: |
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SMD |
Access and retrieve/replace constructed or imported structures from
a library of > 140,000* molecules, pre-calculated at HF/3-21G and
HF/6-31G* theory levels. Retrieved data includes: molecule name, equilibrium
geometry, gas-phase energy, estimated (aqueous) solvation energy,
HOMO and LUMO energies, dipole moments, electrostatic-fit atomic charges,
surface area, polar surface area, volume, weight, symmetry, and spectra
data. * Current release contains over 140,000 molecules
(~400,000 structures) -- this number is expected to grow by ~ 25%
per year (future releases will include transition states and organometallics).
Annual updates available for customers with maintenance. |
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SRD |
Access to exact and substructure searching of the Spartan Reaction
Database of more than 1500 reaction types for providing initial structure
guesses for transition state geometry calculations. |
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CSD |
Accesses the Cambridge Structural Database (CSD)* of over 300,000
experimental X-ray crystal structures for organic and organometallic
molecules, together with their literature references. Spartan optionally
adds hydrogens and refines hydrogen positions. *CSD
may be licensed from the Cambridge Crystallographic Data Centre or
one of its distributors.. |
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PDB |
Spartan can retrieve (based on PDB ID) entries from RCSB PDB (provided
your computer has current internet connectivity). The Protein Data
Bank includes more than 30,000 x-ray crystal and NMR structures of
proteins and nucleic acids. |
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