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7.167833808230922e-07 -4.636282432830639e-05 1.720280113975428e-03 -4.928869891643792e-02 8.173954937343337e-01 -5.270326146019801e+00 O-O.skf Maximilian Kubillus (kubillus@kit.edu) 2015, Jan. 20 O a4ccee463dcef9092caa072542d6558e $Id: O-O.skf 4884 2015-07-21 11:47:07Z aradi $ $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/O-O.skf $ O C 0f7c84d254cbed77e2b2727ad8ed7ab6 trunk/skful/3ob C O 9232ad9a082c55b1c6797f6db4ec899e trunk/skful/3ob O H e513d89b71e217d4669e8ae2676724d7 trunk/skful/3ob H O 06d5e2b4d70f25363c97f60ad9c4b2b8 trunk/skful/3ob O N fbc2d3208d1554b8ffec82d905e21e22 trunk/skful/3ob N O 4393701db615ce60d3e2c271004df6b7 trunk/skful/3ob O P 0256ed610f3849a28abd6696016a6c2b trunk/skful/3ob P O 4bfac94d6844f08f5da4a927541cda0d trunk/skful/3ob O S 6587501f0723a58acd9a98e6f1805420 trunk/skful/3ob S O 2b3f394b0afd1850d5e55b1187844347 trunk/skful/3ob O Mg 386c03adad1c8450b1a23495544eeb7f trunk/skful/3ob Mg O 1e3d37275a662ed087be7e33a04168a9 trunk/skful/3ob O Zn 4b1c634977a945f74f85adb6139f554f trunk/skful/3ob Zn O ffe028f4b9ba6f8eb252818dcb629bac trunk/skful/3ob O Na 094df3cca85949e380c565161300fe2f trunk/skful/3ob Na O 72c24059fd412fcf4e22ab68905b942e trunk/skful/3ob O Ca 89fddf8a7b04a23b0d1c0f0ab7ad10ec trunk/skful/3ob Ca O 8e5d5e5f7175c021000abe50e204e24e trunk/skful/3ob O K c1192cda1a9ba998c3b3b4a3f4ab4c63 trunk/skful/3ob K O 7962783e8497b5cb70d70d707c06bc0d trunk/skful/3ob O F 20d2e001e7174f3bddd8c170fa473289 trunk/skful/3ob F O cd04e114857cee1ce76b2db5f4841ad6 trunk/skful/3ob O Cl 9c9bc2811823212c69fe9efe7564bb3f trunk/skful/3ob Cl O bfa20d8b642422f295f40cd21d420424 trunk/skful/3ob O Br 1cfb90fae0ba68becf2501b81da460ff trunk/skful/3ob Br O 212008245d672556e17d05bb2e231e3e trunk/skful/3ob O I d0555655fdd940deee3d5f4a926f584a trunk/skful/3ob I O d66152de39fc3e6f77e3ee52e79b6e27 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 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