Spartan Spectra and Properties Database (SSPD)

 
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Starting At: $750.00


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Product Code: SSPD


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Description
 
The Spartan Spectra and Properties Database (SSPD) is a collection of infrared and proton and 13C NMR spectra, together with a variety of atomic and molecular properties, QSAR descriptors  and thermodynamic properties for ~112,000 molecules with molecular weights up to 500 amu.
Commonly Used Features
SSPD entries have been obtained using equilibrium geometries from the EDF2/6-31G* density functional model based on the lowest-energy conformation assigned from the T1 thermochemical recipe. The wavefunction is included in each entry, allowing on-the-fly calculation of a variety of graphical surfaces and property maps. SSPD is accessed from Spartan'10 by substructure, name or formula or by best match to and unknown (experimental) infrared spectrum. In addition, results are instantly available for a molecule that has been built or imported for which a database entry exists. SSPD may be supplemented with user data obtained from Spartan'10. SSPD will be updated approximately every six months.