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Computational Chemistry Comparison and Benchmark Database

  Link Details for: Computational Chemistry Comparison and Benchmark Database
Link Title: Computational Chemistry Comparison and Benchmark Database Open in a new window
Link URL: http://srdata.nist.gov/cccbdb/Default.htm
Link Details: NIST database of small molecules with well established heat of formation, including results from many computational methods, including semiempirical and ab initio with various basis sets.
Category: Top : Science : Chemistry : Computational
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Computational Chemistry Comparison and Benchmark Database