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Dr. Andrew J. Bordner Assessing the Accuracy of SAPT(DFT) Interaction Energies by Comparison with Experimentally Derived Noble Gas Potentials and Molecular Crystal Lattice Energies ChemPhysChem 13

Version of Record online: 11 OCT 2012 | DOI: 10.1002/cphc.201200469

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Low-cost accuracy: The density functional version of symmetry-adapted perturbation theory, SAPT(DFT), can efficiently calculate interaction energies. Comparisons of multiple noble gas interaction potential and sublimation enthalpy measurements with calculated energies show that SAPT(DFT) achieves better agreement with experiments than MP2.

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