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-2.037091425120113e-01 N-N.skf Maximilian Kubillus (kubillus@kit.edu) 2015, Jan. 20 N aed78fbbeae41767268bf4fda9e89503 $Id: N-N.skf 4884 2015-07-21 11:47:07Z aradi $ $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/N-N.skf $ N C e63d0627e6a492b92e14bf46a6b2d0b5 trunk/skful/3ob C N e80b6a92e255d7ed4483371ffdbb390c trunk/skful/3ob N H a9e0e17d96d1823527ca91340093e297 trunk/skful/3ob H N 33252cbeb2343ea9d4cd6145820cc620 trunk/skful/3ob N O 4393701db615ce60d3e2c271004df6b7 trunk/skful/3ob O N fbc2d3208d1554b8ffec82d905e21e22 trunk/skful/3ob N P f2a1831bd3735bf6a48ea0d282fcb812 trunk/skful/3ob P N ebecfa18fb89b740307b8fd4e4328be3 trunk/skful/3ob N S e70ad5160d07c1f0220ecb2ea65d3bc2 trunk/skful/3ob S N 8379969022ec0de41b6dfd7b3da4c70d trunk/skful/3ob N Mg 8f39bce06fcd491198f2de4305edbbb6 trunk/skful/3ob Mg N 969ebbe9acfb84c030e9873a5c00d1cd trunk/skful/3ob N Zn 8e37a698c558c8567353d214705f4098 trunk/skful/3ob Zn N 5363e7bc59ff9da4bc4b3bd09659e985 trunk/skful/3ob N Na 4c1039659b8f1f04cd21846635423da0 trunk/skful/3ob Na N dda72d0f5fbb7b03d72da73622a32334 trunk/skful/3ob N Ca b8266ede38ee9f21e7bb0483050b26a0 trunk/skful/3ob Ca N 6f8867f81bb8be47da3a68ad928f7743 trunk/skful/3ob N K 5f29f226df096e3403346c31e6d936bb trunk/skful/3ob K N db343ceb01cd0b63cc41b48773a4bdf2 trunk/skful/3ob N F 413284194d00e5fdb1c3056826187891 trunk/skful/3ob F N e6a8b2179a7600ffb7dd5c14434c1381 trunk/skful/3ob N Cl bb90cf3681777d947d8123f21e4bcc43 trunk/skful/3ob Cl N 43d435342af46ad40bfcf02ed04d1174 trunk/skful/3ob N Br 8ca2a1cb72d9cb2d5a54f0f3ee8eabac trunk/skful/3ob Br N bf0e0047aa3915e0e94eea85a4f986c2 trunk/skful/3ob N I 167cd7c8a66609a667f458bf8e04ca58 trunk/skful/3ob I N 97d1ae448f1803fff40985715c074665 trunk/skful/3ob sktwocnt Exchange: PBE, Correlation: PBE dense 2s 2p no 0.50 1.21 2.90 7.00 3 2.0 10.0 2.8 2.8 -0.1535 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