Ligand-Field-Dependent Behavior of Meta-GGA Exchange in Transition-Metal Complex Spin-State Ordering
Prediction of spin-state ordering in transition metal complexes is essential for understanding catalytic activity and designing functional materials. Semilocal approximations in density functional theory, such as the generalized-gradient approximation (GGA), suffer from several errors including delo...
| Main Authors: | , |
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| Other Authors: | , |
| Format: | Article |
| Language: | English |
| Published: |
American Chemical Society (ACS),
2018-01-08T19:07:53Z.
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| Subjects: | |
| Online Access: | Get fulltext |