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Feng Yu Intermolecular interactions of formic acid with benzene: Energy decomposition analyses with ab initio MP2 and double-hybrid density functional computations International Journal of Quantum Chemistry 113

Version of Record online: 9 MAY 2013 | DOI: 10.1002/qua.24460

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Complexes of formic acid and benzene exhibit a rich variety of noncovalent interactions and are thus reasonable prototypes for understanding such interactions between small organic molecules and aromatic compounds. This article uses a combination of ab initio and density functional theory (DFT)-based methods to find two new parameters related to the B2PLYP functional. These are tested against a popular noncovalent complexation energies database. This work is expected to provide new insight into these important interactions.

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