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• W2017775680 abstract "A computational procedure is proposed for calculating the lattice energy of molecular crystals using the ab initio MO method. Our method does not require any adjustable parameters and provides a general description for various molecular crystals including electron donor–acceptor (EDA) complexes. Using the method, the packing structure of H3N–BF3 crystal was optimized at the HF/3-21 + G level and the lattice energy was calculated at the MP2/6-311 + G* level. The calculation reproduced the experimental lattice constants with reasonable accuracy. Moreover, the structural feature of the H3N–BF3 crystal was discussed based on the molecular interactions in the crystal." @default.
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• W2017775680 date "2003-03-01" @default.
• W2017775680 modified "2023-10-17" @default.
• W2017775680 title "Ab initio MO based lattice energy for molecular crystals: packing structure of electron donor–acceptor (EDA) complex H3N–BF3" @default.
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• W2017775680 doi "https://doi.org/10.1016/s0009-2614(03)00081-2" @default.
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