Prediction of molecular crystal structures by a crystallographic QM/MM model with full space-group symmetry

Mörschel, P.; Schmidt, M.U.

doi:10.1107/S2053273314018907

Acta Crystallographica Section A
Acta Crystallographica
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Figure 2
Superposition of the experimental crystal structure of ethane (in yellow) on the optimized structure (in blue) calculated by d-DFT with the B97-D functional for the QM shell. For the MM shell the DREIDING-X6 force field was used for all compounds.

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ISSN: 2053-2733

Volume 71| Part 1| January 2015| Pages 26-35

doi:10.1107/S2053273314018907

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