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. 2015 Aug 11;11(9):4205–4219. doi: 10.1021/acs.jctc.5b00600

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
a

For detailed numbers, see Tables S4–S6 in the Supporting Information.

b

Basis set aug-cc-pVTZ.

c

Basis set 6-31+G(d,p).

d

B3LYP single-point calculations on top of the DFTB3 geometries.

e

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.

f

NHmod parameters used; for details, see ref (62).