TABLE IV.
The RMSD of the calculated interaction energy (RMSD ΔE) in kcal/mol for the various data sets using either reference geometries or DFTB3/CPE(q)-D3 optimized geometries is listed. All RMSD values are in kcal/mol. Energies are evaluated using the DFTB3/CPE(q)-D3 model. The root mean squared structural RMSDs (i.e., the RMS RMSD) between the reference and the re-optimized complexes are listed for each data set.
| Data set | RMSD ΔE (Ref)a | RMSD ΔE (Opt)a | RMS RMSD (Å) |
|---|---|---|---|
| S22 | 1.13 | 1.02 | 0.09 |
| S66 | 0.63 | 1.14 | 0.08 |
| C15 | 1.49 | 2.09 | 0.09 |
| S14 | 0.85 | 1.20 | 0.11 |
| Large water | 3.04 | 4.87 | 0.12 |
| Charged water | 2.97 | 3.11 | 0.10 |
| L7 | 2.11 | 3.77 | 0.11 |
a
(Ref) denotes that the high-level optimized, while (Opt) denotes that the DFTB3/CPE(q)-D3 re-optimized complexes are used.