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a4ccee463dcef9092caa072542d6558e trunk/skful/3ob C 639a35ba3f59d2c4113d553f34a18b56 trunk/skful/3ob sktwocnt Exchange: PBE, Correlation: PBE dense 2s 2p no 0.50 1.26 3.17 8.00 3 2.0 6.0 2.5 2.5 -0.1575 2s 2p 0.50 1.14 2.62 6.00 3 2.0 6.5 3.3 3.3 -0.1492 spline yes Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; Geometries: B3LYP/TZ; Vibrational Frequencies: BP86/TZ. Various small organic and biomolecular systems, see publication below. |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ | Property Ca K Na | Bond Distances [\AA] 0.049 0.074 0.048 | Bond Angles [deg] 9.5 5.3 11.6 | LBE H2O [kcal/mol] 2.5 1.0 0.7 | LBE NH3 [kcal/mol] 2.2 4.5 1.5 | LBE H2S [kcal/mol] 4.3 9.9 2.2 | // Halogens on the OrgX Test Set \\ | Property F Cl Br I | Bond Distances [\AA] 0.011 0.007 0.013 0.034 | Bond Angles [deg] 1.1 1.8 2.7 1.8 | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 |(LBE: Incremental Ligand Binding Energies, see publication.) Due to modification of metal-metal, halogen-halogen and metal-halogen interaction energies to improve performance in condensed systems all solid state system (metal and ceramic phase) energies and geometries perform unsatisfactory. The halogen bond correction has negative influence on bond energies of hydrogen bonds with halogen participation. Use with caution. Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, and Na in Organic and Biological Systems," J. Chem. Theory Comput., 2015, 11 (1), 332–342. http://dx.doi.org/10.1021/ct5009137 Mg, Zn - (C, H, N, O, P, S): Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. http://dx.doi.org/10.1021/jp506557r P, S, - (C, H, N, O): Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. http://dx.doi.org/10.1021/ct401002w C, H, N, O: Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, 9 (1), 338–354. http://dx.doi.org/10.1021/ct300849w All training and test systems were calculated with the full DFTB3 model and the 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of 4.00 has been applied. Therefore no calculation with any other level of DFTB theory is recommended. The halogen bond correction as mentioned in the publication is only recommended in use with the D3 dispersion correction and the following parameters: | // DFTB-D3(BJ) Parameters \\ |a1 = 0.746 a2 = 4.191 s8 = 3.209 | // X-Correction Parameters \\ |c1 = 7.761 c2 = 0.050 c3 = 4.518 | Atom Pair d_ab | O-Cl 1.237 | O-Br 1.099 | O-I 1.313 | N-Cl 1.526 | N-Br 1.349 | N-I 1.521