Assessment of Double-Hybrid Density Functional Theory for Magnetic Exchange Coupling in Manganese Complexes
Molecular systems containing magnetically interacting (exchange-coupled) manganese ions are important in catalysis, biomimetic chemistry, and molecular magnetism. The reliable prediction of exchange coupling constants with quantum chemical methods is key for tracing the relationships between structu...
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| Format: | Article |
| Language: | English |
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MDPI AG
2019-04-01
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| Series: | Inorganics |
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| Online Access: | https://www.mdpi.com/2304-6740/7/5/57 |