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. 2014 Aug 28;118(38):11007–11027. doi: 10.1021/jp503372v

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.