Table 8. Error Statistics for Sequential Bond Dissociation Energies and Ligand Proton Affinities at 0 K, Excluding ZPE (Deviation from B3LYP/aug-cc-pVTZa).
B97-1b | B3LYPc | PBEc | PM6 | DFTB3 | B3LYPb//DFTB3d | |
---|---|---|---|---|---|---|
Cu(I) and Neutral Ligands (eq 10) | ||||||
MAD (kcal/mol) | 1.0 | 1.7 | 6.9 | 22.4 | 3.1 | 0.4 |
MAX (kcal/mol) | 1.8 | 3.6 | 10.9 | 121.6 | 8.5 | 2.1 |
Cu(I) and Charged Ligands (eq 11) | ||||||
MAD (kcal/mol) | 1.8 | 2.8 | 9.5 | 37.8 | 8.7 | 0.9 |
MAX (kcal/mol) | 2.4 | 5.6 | 16.3 | 135.4 | 16.7 | 2.1 |
Cu(II) and Neutral Ligands (eq 12) | ||||||
MAD (kcal/mol) | 1.4 | 1.8 | 9.3 | 23.2 | 4.7 | 0.6 |
MAX (kcal/mol) | 3.6 | 3.5 | 20.7 | 101.5 | 15.1 | 4.1 |
Cu(II) and Charged Ligands (eq 13) | ||||||
MAD (kcal/mol) | 2.5 | 3.7 | 15.8 | 46.6 | 14.0 | 1.0 |
MAX (kcal/mol) | 5.2 | 7.2 | 23.5 | 116.7 | 29.3 | 3.2 |
Cu(I) Ligand Proton Affinities | ||||||
MAD (kcal/mol) | 2.1 | 1.0 | 6.4 | 5.4e | 6.0f | 0.4 |
MAX (kcal/mol) | 3.5 | 2.5 | 9.4 | 9.4e | 11.7f | 0.8 |
Cu(II) Ligand Proton Affinities | ||||||
MAD (kcal/mol) | 3.0 | 1.9 | 4.8 | 8.2e | 5.7f | 1.2 |
MAX (kcal/mol) | 4.5 | 2.4 | 9.3 | 27.7e | 15.3f | 3.6 |
For detailed numbers, see Tables S4–S6 in the Supporting Information.
Basis set aug-cc-pVTZ.
Basis set 6-31+G(d,p).
B3LYP single-point calculations on top of the DFTB3 geometries.
The energy of the proton in PM6 is in error by −54 kcal/mol, which has been corrected for the given proton affinities. See discussion at http://openmopac.net/manual/pm6_accuracy.html.
NHmod parameters used; for details, see ref (62).