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Energy decomposition analysis of single bonds within Kohn–Sham density functional theory
An energy decomposition analysis (EDA) for single chemical bonds is presented within the framework of Kohn–Sham density functional theory based on spin projection equations that are exact within wave function theory. Chemical bond energies can then be understood in terms of stabilization caused by s...
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| Veröffentlicht in: | Proc Natl Acad Sci U S A |
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| Hauptverfasser: | , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
National Academy of Sciences
2017
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5715786/ https://ncbi.nlm.nih.gov/pubmed/29158379 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1715763114 |
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