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Updated: Jul 3, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Improved description of nuclear magnetic resonance chemical shielding constants using the M06-L
Abstract:
The performance of the M06-L density functional has been tested for four databases of NMR isotropic chemical shielding constants. Comparison with the B3LYP, BLYP, HCTH, KT1, KT2, LSDA, OPBE, OLYP, PBE, TPSS, and VSXC functionals shows that M06-L has improved performance for calculating NMR chemical shielding constants, especially for highly correlated systems. We also found that VSXC and M06-L have encouraging accuracy for calculating (13)C chemical shielding constants, and both functionals perform very well for the chemical shielding constants in the o-benzyne molecule.
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