Wavefuction Products

By: Wavefunction  09-12-2011
Keywords: Molecular Modeling, Molecular Mechanics,

  Wavefunction research programs contain access to a number of invaluable Databases including the Spartan Molecular Database, with more than 120,000 molecules. Entries included structures, energies, and a host of molecular and atomic properties as well as many IR and NMR spectra, pre-calculated with well-documented computational approaches. software can also interface the Cambridge Structural Database. The is the world's repository for small molecule crystal data and comprises more than 500,000 crystal structures. All Spartan versions can also directly retrieve protein files from the .Additionally, Wavefunction provides several supporting the use of molecular modeling in chemistry research and education including the Molecular Modeling Workbook for Organic Chemistry, A Laboratory Book for Computational Organic Chemistry, and a comprehensive reference, A Guide to Molecular Mechanics and Quantum Chemical Calculations. All software applications include Tutorials and User's Guides. Click for a full list of our Books.

Keywords: Molecular Mechanics, Molecular Modeling,

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Spartan Software

The latest Spartan'10 release offers offers all features and methods included in the Spartan Essential Edition, and in collaboration with, provides a full range of post-Hartree-Fock methods including Density Functional, Moller Plesset, Theremochemistry recipes, and an assortment of Advanced Correlated approaches.



New to the SMD is the Spartan Infrared Database, a collection of approximately 40,000 organic molecules, the infrared spectra of which have been obtained from the EDF2/6-31G* model2 and which may be searched by matching to an input spectrum. The Spartan Spectra and Properties Database is a collection of infrared and proton and 13C NMR spectra, atomic and molecular properties, QSAR descriptors and thermodynamic properties.


Demo Request for Spartan

If you are a student and would like to evaluate these programs, please have your professor or graduate advisor submit the request on your behalf. Spartan Demos are fully functional downloadable versions with temporary activation codes. Indicates required fields, your request can not be processed if incomplete. These are available to academic faculty, government and industrial chemists.