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Victor B. Oyeyemi, Dr. Michele Pavone and Prof. Dr. Emily A. Carter Accurate Bond Energies of Hydrocarbons from Complete Basis Set Extrapolated Multi-Reference Singles and Doubles Configuration Interaction ChemPhysChem 12

Article first published online: 3 NOV 2011 | DOI: 10.1002/cphc.201100447

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On target: A proposed ab initio composite approach based on complete basis set extrapolated multi-reference single- and double-excitation configuration interaction predicts hydrocarbon bond dissociation energies within “chemical accuracy” without resorting to empirical corrections (see picture).

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