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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| Vydané v: | Inorganic chemistry Ročník 63; číslo 29; s. 13338 |
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| Hlavní autori: | , |
| Médium: | Journal Article |
| Jazyk: | English |
| Vydavateľské údaje: |
United States
22.07.2024
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| ISSN: | 1520-510X, 1520-510X |
| On-line prístup: | Zistit podrobnosti o prístupe |
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