Spartan Spectra and Properties Database (SSPD)

 
Alternative Views:


Starting At: $500.00


Availability: Usually Ships in 24 to 48 Hours
Product Code: SSPD


SSPD For Use In*:
  

SSPD Licensing*:
  

Qty:
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 ~250,000 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.