Misrepresentation of thermal stability across different oxidation states of copper compounds by SCAN meta-GGA functionals
Abstract The Strongly Constrained and Appropriately Normed (SCAN) meta-GGA (generalized gradient approximation) density functional and its regularized derivatives (e.g., SCAN and r2SCAN) have been proposed as a post-standard exchange-correlation functional, and are widely believed to replace convent...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-03-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-025-92069-7 |
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