Table 3.
Signed errors (in kcal/mol) and the respective relative values (in %), for the investigated complexes at different level of theory. Negative sign (“-”) indicates overestimation of the interaction energy. The CBS limit is obtained according to eqs. 5–6.
| method/bases//complex | CBH | C2C2PD | C3A | C3GC | GCGC | GGG | PHE |
|---|---|---|---|---|---|---|---|
| QCISD/CBS | 1.53 / 13.8 | - | 3.67 / 20.2 | 6.46 / 20.7 | - | 1.10 / 45.9 | 1.53 / 5.9 |
| MP2.X/CBS | 0.43 / 3.9 | 2.20 / 9.1 | 2.67 / 14.7 | 4.61 / 14.7 | 2.11 / 14.7 | 0.54 / 22.7 | 0.52 / 2.0 |
| MP2.5/CBS | 0.18 / 1.6 | 1.56 / 6.4 | 0.34 / 1.9 | 0.86 / 2.7 | 0.96 / 6.7 | 0.06 / 2.5 | 0.30 / 1.2 |
| MP2C/CBS | −0.24 / −2.1 | 3.48 / 14.3 | 1.30 / 7.2 | 2.54 / 8.1 | 1.48 / 10.3 | 0.17 / 7.2 | 0.94 / 3.7 |
| MP3/CBS | 1.22 / 11.0 | 17.74 / 72.9 | 10.04 / 55.2 | 16.48 / 52.7 | 5.75 / 40.0 | 2.08 / 86.8 | 1.20 / 4.7 |
| MP2/CBS | −0.86 / −7.8 | −14.63 / −60.1 | −9.35 / −51.4 | −14.77 / −47.3 | −3.84 / −26.7 | −1.96 / −81.8 | −0.60 / −2.3 |
| SCS(MI)-MP2/CBSa | 1.41 / 12.8 | −7.35 / −30.2 | −4.73 / −26.0 | −6.67 / −21.4 | 0.29 / 2.0 | 0.16 / 6.8 | −0.40 / −1.6 |
| SCS-MP2/CBSa | 3.18 / 28.8 | −3.17 / −13.0 | −1.42 / −7.8 | −0.82 / −2.6 | 2.67 / 18.6 | 0.60 / 25.2 | 2.99 / 11.6 |
| MP2/CBSa | −0.74 / −6.7 | −13.86 / −56.9 | −8.81 / −48.4 | −13.87 / 44.4 | −3.48 / −24.2 | −1.75 / −73.1 | 0.17 / 0.7 |
| B3-LYP-D3/def2-QZVPb | −1.90 / −17.2 | 1.1 / 4.7 | 0.20 / 1.1 | −0.03 / −0.1 | −1.1 / −7.8 | 0.30 / 12.4 | −0.23 / −0.91 |
| BLYP-D3/def2-QZVPb | −2.35 / −21.3 | −1.05 / −4.3 | −0.61 / −3.3 | −1.91 / −6.1 | −2.14 / −14.9 | −0.16 / −6.8 | 0.80 / 3.1 |
| TPSS-D3/def2-QZVPb | −1.29 / −11.7 | 3.16 / 13.0 | 1.48 / 8.1 | 2.67 / 8.5 | −0.99 / 6.9 | −0.53 / 22.0 | 1.52 / 5.9 |
| PW6D95-D3/def2-QZVPb | 1.04 / 9.5 | 4.42 / 18.2 | 1.56 / 8.6 | 1.55 / 5.0 | 1.89 / 13.2 | −0.70 / 29.1 | −1.68 / 6.5 |
| M06-2X-D3/def2-QZVPc | 2.83 / 25.6 | 3.81 / 15.6 | 2.23 / 12.2 | 2.25 / 7.2 | 0.09 / 0.6 | 0.69 / 28.7 | 0.13 / 0.5 |
| M06-2X/def2-QZVP | 6.35 / 57.4 | 7.51 / 30.8 | 5.31 / 29.2 | 7.57 / 24.2 | 2.80 / 19.5 | 1.75 / 72.9 | 2.38 / 9.2 |
| TPSS-D/TZVP | −3.43 / −31.0 | 5.67 / 23.3 | 1.66 / 9.1 | 3.47 / 11.1 | 0.68 / 4.7 | 0.21 / 8.7 | 1.30 / 5.0 |
| PM6-D3H4/SMBd | 1.42 / 12.8 | 6.83 / 28.0 | 2.18 / 12.0 | 4.78 / 15.3 | −5.50 / −38.3 | −1.10 / −46.0 | 0.33 / 1.3 |
| PM6-DH2/SMBd | 1.10 / 9.9 | 2.37 / 9.7 | 0.15 / 0.8 | 1.00 / 3.2 | −8.18 / −57.0 | −1.78 / −74.4 | 0.85 / 3.3 |
| PM6-D/SMBd | 1.10 / 9.9 | 2.37 / 9.7 | 0.15 / 0.8 | 1.22 / 3.9 | −6.62 / −46.1 | −1.45 / −60.6 | 2.96 / 11.5 |
| SCC-DFTB-D/SMBd | −2.20 / −19.9 | 5.66 / 23.2 | 3.67 / 20.2 | 6.84/ 21.9 | −1.20 / −8.4 | 1.32 / 55.0 | 5.59 / 21.7 |
a
CBS limit constructed using cc-pVDZ and cc-pVTZ basis sets
b
Becke Johnson damping of the dispersion correction used
c
zero damping of the dispersion correction used
d
SMB stands for “subminimal” basis set