Table 1. DFTB Models Discussed in This Work.
| nomenclature | third-order terms | parameterization | SRP?b | reference | applicability |
|---|---|---|---|---|---|
| DFTB2a | no | mio | no | (46) | general |
| DFTB3-diag | diagonal | mio | no | (81, 82) | improved proton affinity and H-bonding |
| DFTB3-diag+gaus | diagonal | mio | yes | (12) | improved proton transfer barrier |
| SCC-DFTBPR | diagonal | mio | yes | (89) | phosphate hydrolysis reaction |
| DFTB3 | full | 3OB | no | (84) | improved atomization energies for organic/biomolecules |
| DFTB3 | full | 3OBw | yes | this work | improved bulk water properties |
a
Referred to as SCC-DFTB in previous literature.
b
Whether the model is designed as a specific reaction parameter (SRP) approach.