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Topic Title: Database of Experimental and Electronic Structure Results
Topic Summary: Feller, D. et al., Wiley Environmental Molecular Sciences Laboratory. Molecular structure, vib. frequencies, and energy
Created On: 2/7/2007 11:15 PM

 2/7/2007 11:15 PM

Cathy Rohrer

Posts: 584
Joined: 2/6/2007

This resource offers more than 29,000 entries in the area of molecular structure, vibrational frequencies, relative energetics (e.g. De's and IPs) and total energies, along with a large number of experimental data, in a prototype database. A worldwide web interface has been created that will allow scientists everywhere to access this information. By combining information about basis set/method performance with information on hardware and software performance, the software can construct recommendations as to appropriate basis sets and methods that will increase the likelihood that a calculation will achieve the desired accuracy.

CITATION: Feller, D., K. A. Peterson, M. Dupuis, T. H. Dunning, Jr., and D. A. Dixon, "Design and Development of a Database of Experimental and Electronic Structure Results," Theory, Modeling and Simulation, Wiley Environmental Molecular Sciences Laboratory. April 10, 2000.

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