TABLE IV.
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 |
(Ref) denotes that the high-level optimized, while (Opt) denotes that the DFTB3/CPE(q)-D3 re-optimized complexes are used.