Table 4.
The set of statistical measures (in kcal/mol) calculated with respect to the reference (QCISD(T)/CBS) data for the investigated complexes. The CBS limit is obtained according to eqs. 5–6.
| method/basis set//statis. measure | RMSD | MUE | MSE | MAX |
|---|---|---|---|---|
| QCISD/CBSa | 3.50 | 2.86 | 2.86 | 6.46 |
| MP2.X/CBS | 2.34 | 1.87 | 1.87 | 4.61 |
| MP2.5/CBS | 0.79 | 0.61 | 0.61 | 1.56 |
| MP2C/CBS | 1.83 | 1.45 | 1.38 | 3.48 |
| MP3/CBS | 10.19 | 7.79 | 7.79 | 17.74 |
| MP2/CBS | 8.78 | 6.57 | −6.57 | 14.77 |
| SCS-MP2/CBSb | 2.37 | 2.12 | 0.58 | 3.18 |
| SCS(MI)-MP2/CBSb | 4.20 | 3.00 | −2.47 | 7.35 |
| B3-LYP-D3/def2-QZVPc | 0.95 | 0.70 | −0.24 | 1.90 |
| BLYP-D3/def2-QZVPc | 1.60 | 1.39 | −1.16 | 2.36 |
| TPSS-D3/def2-QZVPc | 1.87 | 1.66 | −1.29 | 3.16 |
| PW6D95-D3/def2-QZVPc | 2.15 | 1.83 | −1.83 | 4.42 |
| M06-2X-D3/def2-QZVPd | 2.17 | 1.72 | 1.72 | 3.81 |
| M06-2X/def2-QZVP | 5.33 | 4.81 | 4.81 | 7.57 |
| TPSS-D/TZVPe | 2.95 | 2.34 | 1.36 | 5.67 |
| PM6-D3H4/SMBf | 3.92 | 3.16 | 1.28 | 6.83 |
| PM6-DH2/SMBf | 3.35 | 2.20 | −0.64 | 8.18 |
| PM6-D/SMBf | 3.00 | 2.27 | 0.04 | 6.62 |
| SCC-DFTB-D/SMBf | 4.33 | 3.78 | 2.81 | 6.84 |
a
statistical measures are calculated only for five out of seven complexes (C2C2PD and GCGC complexes omitted)
b
CBS limit constructed using cc-pVDZ and cc-pVTZ basis sets
c
Becke Johnson damping of the dispersion correction used
d
zero damping of the dispersion correction used
e
Jurecka’s dispersion correction
f
SMB stands for “subminimal” basis set