Table 9. Mean Absolute Errors (kcal/mol) for the CE345-CHNOF Benchmark Set: OMx-Dna.
| method |
||||||||
|---|---|---|---|---|---|---|---|---|
| OM2 |
OM3 |
|||||||
| no. | subset | N | D2 | D3 | D3T | D2 | D3 | D3T |
| overallb | 186 | 6.17 | 6.18 | 6.18 | 6.51 | 6.52 | 6.52 | |
| 1 | MGAE109/11 (corr) | 74 | 4.19 | 4.20 | 4.19 | 4.38 | 4.53 | 4.53 |
| 2 | IsoL6/11 | 6 | 2.26 | 2.19 | 2.16 | 3.15 | 3.28 | 3.28 |
| 3 | IP21 | 4 | 13.23 | 13.24 | 13.24 | 11.91 | 11.91 | 11.91 |
| 4 | EA13/03 | 4 | 9.80 | 9.80 | 9.80 | 9.18 | 9.18 | 9.18 |
| 5 | PA8/06 | 4 | 24.98 | 24.97 | 24.97 | 17.83 | 17.77 | 17.77 |
| 6 | ABDE12 (corr) | 12 | 7.32 | 7.77 | 7.78 | 8.97 | 8.90 | 8.91 |
| 7 | HC7/11 | 7 | 7.31 | 7.15 | 7.16 | 4.35 | 3.20 | 3.21 |
| 8 | πTC13 | 13 | 2.74 | 2.73 | 2.73 | 4.90 | 4.77 | 4.77 |
| 9 | HTBH38/08 | 26 | 4.95 | 4.96 | 4.96 | 6.44 | 6.61 | 6.61 |
| 10 | NHTBH38/08 | 23 | 13.55 | 13.58 | 13.58 | 14.05 | 14.07 | 14.07 |
| 11 | NCCE31/05b | 13 | 1.26 | 1.08 | 1.11 | 1.51 | 1.23 | 1.26 |
a
(corr) means that energies are obtained by removing ZPVE and thermal corrections from the SQC results (see text).
b
SCF calculations of the NH3···F2 complex in the NCCE31 subset could not be converged with OM2 and OM3; thus we excluded this complex from the statistics.