Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 112, Issue 30, Pages 6794-6799Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp804583d
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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 C-13 chemical shielding constants, and both functionals perform very well for the chemical shielding constants in the o-benzyne molecule.
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