X-ray constrained spin-coupled technique: theoretical details and further assessment of the method

Genoni, A.; Macetti, G.; Franchini, D.; Pieraccini, S.; Sironi, M.

doi:10.1107/S2053273319011021

Acta Crystallographica Section A
Acta Crystallographica
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Figure 1
X-ray crystal structure of salicylic acid with labels for the carbon atoms of the aromatic ring and SC resonance structures taken into account in the unconstrained SC and XCSC calculations (A, D: Kekulé resonance structures; B, C and E: Dewar resonance structures).

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ISSN: 2053-2733

Volume 75| Part 6| November 2019| Pages 778-797

https://doi.org/10.1107/S2053273319011021

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