Assessment of a Computational Protocol for Predicting Co-59 NMR Chemical Shift
In the present study, we benchmark computational protocols for predicting Co-59 NMR chemical shift. Quantum mechanical calculations based on density functional theory were used, in conjunction with our NMR-DKH basis sets for all atoms, including Co, which were developed in the present study. The bes...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-07-01
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| Series: | Magnetochemistry |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2312-7481/9/7/172 |