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787 lines
246 KiB
787 lines
246 KiB
2.000000000000E-02, 600 |
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Spline |
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52 4.4 |
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2.880265356361918e+00 2.586029482159468e+00 -2.244310560070133e-02 |
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1.80000 1.85000 5.194582285528688e-02 -2.142598535286681e-01 3.085626166889009e-01 -1.773067488018845e-01 |
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1.85000 1.90000 4.198207337697548e-02 -1.847333924757922e-01 2.819666043686182e-01 -1.693564945917309e-01 |
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1.90000 1.95000 3.342915070228348e-02 -1.578069057483684e-01 2.565631301798587e-01 -1.625972134679753e-01 |
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1.95000 2.00000 2.615988858863120e-02 -1.333700718313924e-01 2.321735481596623e-01 -1.555188125758197e-01 |
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2.00000 2.05000 2.005237901588876e-02 -1.113191081097447e-01 2.088457262732894e-01 -1.485259176706466e-01 |
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2.05000 2.10000 1.498997218637593e-02 -9.154847986494573e-02 1.865668386226925e-01 -1.415101185861793e-01 |
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2.10000 2.15000 1.086127652486208e-02 -7.395312189207273e-02 1.653403208347655e-01 -1.345004302317772e-01 |
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2.15000 2.20000 7.560158678566397e-03 -5.842784303533457e-02 1.451652562999990e-01 -1.274892031362567e-01 |
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2.20000 2.25000 4.985743517157622e-03 -4.486748642885653e-02 1.260418758295604e-01 -1.204780202756228e-01 |
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2.25000 2.30000 3.042414132754250e-03 -3.316688399796770e-02 1.079701727882170e-01 -1.134681992159069e-01 |
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2.30000 2.35000 1.639811839924423e-03 -2.322087821326534e-02 9.094994290583104e-02 -1.064528867182267e-01 |
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2.35000 2.40000 6.928361756859511e-04 -1.492428057306889e-02 7.498200989809695e-02 -9.945817817090079e-02 |
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2.40000 2.45000 1.216448995063875e-04 -8.172015919540979e-03 6.006328317246188e-02 -9.238654526112271e-02 |
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2.45000 2.50000 -1.483460066971478e-04 -2.858586691753185e-03 4.620530138329340e-02 -8.560200584946297e-02 |
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2.50000 2.55000 -1.864623385577566e-04 1.119928402705172e-03 3.336500050587400e-02 -7.690098488035543e-02 |
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2.55000 2.60000 -5.666604026785815e-05 3.879671066689898e-03 2.182985277382073e-02 -6.628344543295514e-02 |
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2.60000 2.65000 1.836067143220707e-04 5.565530503324813e-03 1.188733595887740e-02 -5.595311024568632e-02 |
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2.70000 2.75000 8.043809722073374e-04 6.342461880311528e-03 -3.337447263192015e-03 -3.515989659163545e-02 |
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2.75000 2.80000 1.108765460990978e-03 5.745017929555065e-03 -8.611431751937314e-03 -2.476320830105079e-02 |
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2.80000 2.85000 1.371392377051256e-03 4.698150692103456e-03 -1.232591299709492e-02 -1.438896356581940e-02 |
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2.85000 2.90000 1.573686508717965e-03 3.357642165650312e-03 -1.448425753196784e-02 -3.936084923285256e-03 |
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2.90000 2.95000 1.704865962555150e-03 1.879695775528894e-03 -1.507467027046063e-02 6.224701645428320e-03 |
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3.00000 3.05000 1.749719854168443e-03 -8.641183220254817e-04 -1.151968163333407e-02 2.145148296605414e-02 |
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3.05000 3.10000 1.680396169354591e-03 -1.855200363113480e-03 -8.301959188425957e-03 1.815348505126528e-02 |
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3.15000 3.20000 1.429733992401644e-03 -2.987549677776964e-03 -3.187154243371400e-03 1.344487749387258e-02 |
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3.20000 3.25000 1.274069232591101e-03 -3.205428520910060e-03 -1.170422619290503e-03 1.102307943826158e-02 |
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3.25000 3.30000 1.112249634927155e-03 -3.239797687052149e-03 4.830392964487279e-04 8.579191870580575e-03 |
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3.30000 3.35000 9.525397477994922e-04 -3.127149818377923e-03 1.769918077035809e-03 6.145123318228534e-03 |
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3.35000 3.40000 8.013751924879634e-04 -2.904069585787626e-03 2.691686574770094e-03 3.693868216640129e-03 |
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3.40000 3.45000 6.633626631625878e-04 -2.607196916685817e-03 3.245766807266112e-03 1.301540296649238e-03 |
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3.45000 3.50000 5.412799268835428e-04 -2.272858683734335e-03 3.440997851763499e-03 -1.309309800473937e-03 |
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3.50000 3.55000 4.360758236011759e-04 -1.938578722061541e-03 3.244601381692409e-03 -2.462123580091813e-03 |
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3.55000 3.60000 3.469506255048187e-04 -1.632584510742989e-03 2.875282844678638e-03 -2.156937756196122e-03 |
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3.70000 3.75000 1.595820838997750e-04 -9.119000138471597e-04 1.952487558476047e-03 -1.795251010140545e-03 |
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3.75000 3.80000 1.186438957273397e-04 -7.301156405756097e-04 1.683199906954966e-03 -1.661433394848129e-03 |
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3.80000 3.85000 8.613843429159073e-05 -5.742564003414746e-04 1.433984897727748e-03 -1.528741601623915e-03 |
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3.85000 3.90000 6.081948381863327e-05 -4.423234725808785e-04 1.204673657484159e-03 -1.395748294518928e-03 |
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3.90000 3.95000 4.154052579648494e-05 -3.323242190413549e-04 9.953114133063211e-04 -1.262835220872752e-03 |
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3.95000 4.00000 2.725473897507384e-05 -2.422643418672680e-04 8.058861301754073e-04 -1.129902727267725e-03 |
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4.00000 4.05000 1.701499936624052e-05 -1.701499993042354e-04 6.364007210852491e-04 -9.969676800424738e-04 |
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4.05000 4.10000 9.973880243736585e-06 -1.139871847960292e-04 4.868555690788785e-04 -8.640622672582266e-04 |
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4.10000 4.15000 5.383652143225054e-06 -7.178209489257820e-05 3.572462289901450e-04 -7.310408703238036e-04 |
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4.15000 4.20000 2.596282862281002e-06 -4.154027852099187e-05 2.475900984415729e-04 -5.984537755577597e-04 |
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4.20000 4.25000 1.063437460390625e-06 -2.126967199351782e-05 1.578220321079093e-04 -4.642454562591653e-04 |
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4.25000 4.30000 3.364782589521131e-07 -8.969309704670663e-06 8.818521366903476e-05 -3.360877329296214e-04 |
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4.30000 4.35000 6.646484127496464e-08 -2.671446334739361e-06 3.777205372959172e-05 -1.853488502562380e-04 |
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4.35000 4.40000 4.154052579946176e-09 -2.843573387019775e-07 9.969726191156117e-06 -2.480501649803118e-04 3.734527944331472e-03 -2.302409648726501e-02 |
|
<Documentation> |
|
<General> |
|
<Identifier>N-H.skf</Identifier> |
|
<Author>Maximilian Kubillus (kubillus@kit.edu)</Author> |
|
<Creation>2015, Jan. 20</Creation> |
|
<Element1>N</Element1> |
|
<Element2>H</Element2> |
|
<Md5sum>a9e0e17d96d1823527ca91340093e297</Md5sum> |
|
<Svn_Id>$Id: N-H.skf 4884 2015-07-21 11:47:07Z aradi $</Svn_Id> |
|
<Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/N-H.skf $</Svn_URL> |
|
<Compatibility> |
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<Partner Identifier="N-N.skf"> |
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<Element1>N</Element1> |
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<Md5sum>aed78fbbeae41767268bf4fda9e89503</Md5sum> |
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<SvnLoc>trunk/skful/3ob</SvnLoc> |
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</Partner> |
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<Partner Identifier="H-H.skf"> |
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<Element1>H</Element1> |
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<Md5sum>c5aab1a95fc9619ea78071d63571ed22</Md5sum> |
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<SvnLoc>trunk/skful/3ob</SvnLoc> |
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</Partner> |
|
</Compatibility> |
|
</General> |
|
<SK_table> |
|
<Code>sktwocnt</Code> |
|
<Functional>Exchange: PBE, Correlation: PBE</Functional> |
|
<Superposition>dense</Superposition> |
|
<Basis atom="1"> |
|
<Shells>2s 2p</Shells> |
|
<Relativistic>no</Relativistic> |
|
<Exponents>0.50 1.21 2.90 7.00</Exponents> |
|
<Power>3</Power> |
|
<Potential>2.0</Potential> |
|
<Density>10.0</Density> |
|
<Wavefunction>2.8 2.8</Wavefunction> |
|
<HubbDerivative>-0.1535</HubbDerivative> |
|
</Basis> |
|
<Basis atom="2"> |
|
<Shells>1s</Shells> |
|
<Exponents>0.5 1.0 2.0</Exponents> |
|
<Power>3</Power> |
|
<Potential>2.0</Potential> |
|
<Density>2.5</Density> |
|
<Wavefunction>3.0</Wavefunction> |
|
<HubbDerivative>-0.1857</HubbDerivative> |
|
</Basis> |
|
</SK_table> |
|
<E_rep> |
|
<Storage>spline</Storage> |
|
<SCC>yes</SCC> |
|
<Ab_initio> |
|
Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; |
|
Geometries: B3LYP/TZ; |
|
Vibrational Frequencies: BP86/TZ. |
|
</Ab_initio> |
|
<Fit_systems> |
|
Various small organic and biomolecular systems, see publication below. |
|
</Fit_systems> |
|
</E_rep> |
|
<Misc> |
|
<Accuracy> |
|
|// 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.) |
|
</Accuracy> |
|
<Failures> |
|
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. |
|
</Failures> |
|
<Publications> |
|
<Fit> |
|
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 |
|
</Fit> |
|
</Publications> |
|
<Notes> |
|
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 |
|
</Notes> |
|
</Misc> |
|
</Documentation>
|
|
|