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- W2100023259 abstract "The potential energy surfaces of the naphthalene dimer and benzene–naphthalene complexes are investigated using the recently developed DFT/CCSD(T) correction scheme [J. Chem. Phys. 2008, 128, 114 102]. One and three minima are located on the PES of the benzene–naphthalene and the naphthalene dimer complexes, respectively, all of which are of the parallel-displaced type. The stabilities of benzene–naphthalene and the naphthalene dimer are −4.2 and −6.2 kcal mol−1, respectively. Unlike the benzene dimer, where the T-shaped complex is the global minimum, the lowest-energy T-shaped structure is about 0.2 and 1.6 kcal mol−1 above the global minimum on the benzene–naphthalene and the naphthalene dimer potential energy surfaces, respectively." @default.
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- W2100023259 date "2008-08-25" @default.
- W2100023259 modified "2023-10-03" @default.
- W2100023259 title "Investigation of the Benzene-Naphthalene and Naphthalene-Naphthalene Potential Energy Surfaces: DFT/CCSD(T) Correction Scheme" @default.
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- W2100023259 doi "https://doi.org/10.1002/cphc.200800274" @default.
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