Geometries for "X-ray Absorption Spectra for Aqueous Ammonia and Ammonium: Quantum Mechanical versus Molecular Mechanical Embedding Schemes"
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195 clusters of ammonia and ammonium in water, used in "X-ray Absorption Spectra for Aqueous Ammonia and Ammonium: Quantum Mechanical versus Molecular Mechanical Embedding Schemes" The geometries were first used in J. Am. Chem. Soc. 2017, 139, 36, 12773–12783, and later in J. Phys. Chem. Lett. 2021, 12, 36, 8865–8871
创建时间：
2023-12-18
