<sup>1</sup>H/<sup>13</sup>C chemical shift calculations for biaryls: DFT approaches to geometry optimization
Twelve common density functional methods and seven basis sets for geometry optimization were evaluated on the accuracy of 1H/13C NMR chemical shift calculations for biaryls. For these functionals, 1H shifts calculations for gas phase optimized geometries were significantly less accurate than those f...
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| Format: | Article |
| Language: | English |
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The Royal Society
2021-09-01
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| Series: | Royal Society Open Science |
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| Online Access: | https://royalsocietypublishing.org/doi/10.1098/rsos.210954 |