Accurate predictions of chemical shifts with the rSCAN and r2SCAN mGGA exchange-correlation functionals
<p>We benchmark the rSCAN and r<sup>2</sup>SCAN exchange-correlation functionals by comparing the Nuclear Magnetic Resonance magnetic shieldings predicted by Density Functional Theory to experimentally observed chemical shifts of halide and oxide inorganic compounds. Significant im...
| Main Authors: | , |
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| Format: | Journal article |
| Language: | English |
| Published: |
Royal Society of Chemistry
2024
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