Spartan Molecular Database (SMD)

 
Starting At: $250.00


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


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Description
 

The SMD offers users an extensive collection of structures and properties or organic molecules that have been conformationally searched (with MMFF) and structurally optimized at up to 10 Quantum Mechanical theoretical models.
Commonly Used Features
The SMD offers users an extensive collection of structures and properties or organic molecules that have been conformationally searched (with MMFF) and structurally optimized at up to 10 Quantum Mechanical theoretical models. 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.