Quantum Mechanical Calculations for Benzene Dimer Energies:  Present Problems and Future Challenges.

Abstract

Factors influencing quantum mechanical calculations of nonbonded interactions between organic molecules are still imperfectly understood. Much effort has gone into efforts to calculate the structures and binding energies of stable benzene dimers. However, little experimental evidence is available for comparison with theoretical results. As a benchmark for… (More)
DOI: 10.1021/ct0502357

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