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