The accuracy of carbon-13 NMR magnetic-shielding tensors calculated using periodic DFT: a case study on the distinction of crystalline serine phases

Key Points

• The research aims to evaluate the accuracy of carbon-13 magnetic-shielding tensors calculated using periodic DFT for crystalline serine phases.
• Utilized periodic density functional theory (DFT) calculations
• Analyzed magnetic-shielding tensors for different crystalline phases of serine
• Conducted comparative analysis with experimental data
• Successfully distinguished between different crystalline phases of serine
• Demonstrated high accuracy of DFT-calculated tensors compared to experimental results