Spin state relaxation of iron complexes: The case for OPBE and S12g
The structures of nine iron complexes that show a diversity of experimentally observed spin ground states are optimized and analyzed with Density Functional Theory (DFT). An extensive validation study of the new S12g functional is performed, with the discussion concerning the influence of t...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Serbian Chemical Society
2015-01-01
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| Series: | Journal of the Serbian Chemical Society |
| Subjects: | |
| Online Access: | http://www.doiserbia.nb.rs/img/doi/0352-5139/2015/0352-51391500068G.pdf |