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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 up to 5 quantum
theory levels: HF/3-21G, HF/6-31G*, EDF1/6-31G*, B3LYP/6-31G*, and
MP2/6-31G* models. Retrieved data includes: the 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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