Benchmarking Periodic Density Functional Theory Calculations for Spin-State Energies in Spin-Crossover Systems
Spin energetics is one of the biggest challenges associated with energy calculations for electronic structure methods. The energy differences of the spin states in spin-crossover compounds are very small, making them one of the most difficult systems to calculate. Few methods provide accurate result...
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| Veröffentlicht in: | Inorganic chemistry Jg. 63; H. 29; S. 13338 |
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| Hauptverfasser: | , |
| Format: | Journal Article |
| Sprache: | Englisch |
| Veröffentlicht: |
United States
22.07.2024
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| ISSN: | 1520-510X, 1520-510X |
| Online-Zugang: | Weitere Angaben |
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