Table 10. Mean and Maximum Absolute Deviations for 9 Closed-Shell Phosphate Anions in Comparison to B3LYP/aug-cc-pVTZ Geometries.
| propertya | Nb | MP2c | B3LYPd | PBEd | PM6 | PDDGe | MIO | 3OB | 3OB/OPhyd |
|---|---|---|---|---|---|---|---|---|---|
| r (Å) | 53 | 0.004 | 0.007 | 0.019 | 0.024 | 0.031 | 0.017 | 0.013 | 0.013 |
| rmax (Å) | 0.027 | 0.025 | 0.056 | 0.180 | 0.111 | 0.173 | 0.127 | 0.116 | |
| a (deg) | 57 | 0.8 | 0.7 | 1.3 | 2.6 | 3.5 | 2.1 | 2.0 | 1.9 |
| amax (deg) | 4.5 | 6.3 | 10.2 | 8.1 | 14.5 | 11.8 | 10.3 | 9.5 | |
| d (deg) | 23 | 2.1 | 2.8 | 3.8 | 21.6 | 14.9 | 26.6 | 34.7 | 35.6 |
| dmax (deg) | 6.4 | 9.3 | 10.6 | 98.5 | 101.7 | 67.3 | 79.2 | 82.3 |
a
Bond lengths r, bond angles a, and dihedral angles d; max stands for maximum absolute deviation.
b
Number of comparisons.
c
Basis set is cc-pVTZ.
d
Basis set is 6-31G(d).
e
[CH3COO–PO3]2– dissociates during geometry optimization and is therefore excluded from the statistics.