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. Author manuscript; available in PMC: 2009 Apr 6.
Published in final edited form as: J Chem Theory Comput. 2008;4(12):2067–2084. doi: 10.1021/ct800330d

TABLE II.

Errors in structural properties of different parameterizations of the SCC-DFTB approach or common phosphate compoundsa

Geometrical Parameterb Second-order SCC-DFTBPAc SCC-DFTBPR
P-O (Å) 0.03 0.04 0.03
O-P-O (°) 1.8 1.9 1.7
a

The root-mean-square (RMS) errors are calculated relative to those from B3LYP/6-31+G(d,p) alculations.

b

In total, 10 common phosphate compounds are included in the analysis (including MMP/DMP-water complexes, pentavalent intermediate structures for the hydrolysis of MMP/DMP, different protonation states for phosphoric acid, models for ADP and ATP). For selected structures, see Fig. 1.

c

With SCC-DFTBPA, the pentavalent intermediate for MMP hydrolysis is not stable as an intermediate, and geometry optimization leads to the reactant state.