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Spartan Molecular Database - Search by Formula
  To search by formula, specify one of more theoretical models and search by formula in the Search Options Dialogue, then enter a molecular formula into the Search By text box.  As an example, the Moller Plesset (MP2/6-31G*) entries were searched for C6H6 and returned a total of 19 entries (either conformations or structural isomers for C6H6, shown is the molecule fulvene).