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725 lines
227 KiB
725 lines
227 KiB
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|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.912869962279E-05 2.384179796661E-06 0.000000000000E+00 2.026689059198E-05 -3.187126353547E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.476650522883E-05 -4.275260191199E-06 0.000000000000E+00 -2.984492635645E-05 5.737791299645E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.936615939358E-05 2.344267661186E-06 0.000000000000E+00 1.995157490466E-05 -3.525690300859E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.498039078252E-05 -4.184577180909E-06 0.000000000000E+00 -2.930479529513E-05 6.147000389585E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.959440875289E-05 2.304073706797E-06 0.000000000000E+00 1.963304389785E-05 -3.860653484371E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.517659842560E-05 -4.093850597657E-06 0.000000000000E+00 -2.876176157427E-05 6.550747861443E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.981350840550E-05 2.263616357217E-06 0.000000000000E+00 1.931144619124E-05 -4.191958383739E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.535537551405E-05 -4.003112950639E-06 0.000000000000E+00 -2.821605252951E-05 6.948985456408E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.002352250095E-05 2.222913795589E-06 0.000000000000E+00 1.898693038994E-05 -4.519548255175E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.551697130600E-05 -3.912396055252E-06 0.000000000000E+00 -2.766789220486E-05 7.341667720411E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.022451795768E-05 2.181983959281E-06 0.000000000000E+00 1.865964428853E-05 -4.843367550270E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.566163680606E-05 -3.821731035826E-06 0.000000000000E+00 -2.711750132714E-05 7.728751967732E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.041656329013E-05 2.140844525248E-06 0.000000000000E+00 1.832973352622E-05 -5.163363364699E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.578962461025E-05 -3.731148328746E-06 0.000000000000E+00 -2.656509729225E-05 8.110198231471E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.059972778086E-05 2.099512893705E-06 0.000000000000E+00 1.799734064739E-05 -5.479487030536E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.590118874703E-05 -3.640677685370E-06 0.000000000000E+00 -2.601089413654E-05 8.485969227196E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.077408382872E-05 2.058006168759E-06 0.000000000000E+00 1.766260786656E-05 -5.791691443754E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.599658453001E-05 -3.550348176147E-06 0.000000000000E+00 -2.545510252429E-05 8.856030310625E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.093970720916E-05 2.016340930079E-06 0.000000000000E+00 1.732567743283E-05 -6.099929057692E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.607606840181E-05 -3.460188194380E-06 0.000000000000E+00 -2.489792973184E-05 9.220349432828E-06 |
|
Spline |
|
40 3.9 |
|
5.820764847629269e+00 1.069175631820493e+01 3.569025891545918e-02 |
|
1.90000 1.95000 7.280172584548068e-01 -4.029872661983279e+00 1.172847056564723e+01 -1.596828444721244e+01 |
|
1.95000 2.00000 5.538487662138593e-01 -2.976787738772648e+00 9.333227898565362e+00 -1.392154846676569e+01 |
|
2.00000 2.05000 4.266022554632944e-01 -2.147876562416854e+00 7.244995628550507e+00 -1.218143872355793e+01 |
|
2.05000 2.10000 3.357982365733835e-01 -1.514737789988490e+00 5.417779820016824e+00 -1.035910058774922e+01 |
|
2.10000 2.15000 2.723109090505322e-01 -1.050653062394924e+00 3.863914731854432e+00 -8.559049785103925e+00 |
|
2.15000 2.20000 2.283681615372842e-01 -7.284544625977616e-01 2.580057264088848e+00 -6.752078042407493e+00 |
|
2.20000 2.25000 1.975515718123171e-01 -5.210893215069321e-01 1.567245557727719e+00 -4.950502726753198e+00 |
|
2.25000 2.30000 1.747964067904458e-01 -4.014935361848095e-01 8.246701487147418e-01 -3.134262642980341e+00 |
|
2.30000 2.35000 1.563916225226196e-01 -3.425334911356880e-01 3.545307522676923e-01 -1.371285204635083e+00 |
|
2.35000 2.40000 1.399798641959250e-01 -3.173650549436818e-01 1.488379715724288e-01 5.900780472973078e-01 |
|
2.40000 2.45000 1.245574661335842e-01 -2.980556724317092e-01 2.373496786670246e-01 1.226540034225395e+00 |
|
2.45000 2.50000 1.104013742129444e-01 -2.651216543083161e-01 4.213306838008348e-01 5.333940508097446e-01 |
|
2.50000 2.55000 9.826529246338195e-02 -2.189881305471597e-01 5.013397914222962e-01 5.275399696142713e-02 |
|
2.55000 2.60000 8.857582966419991e-02 -1.684584964277195e-01 5.092528909665103e-01 -5.329224608795617e-01 |
|
2.60000 2.65000 8.135942176262023e-02 -1.215301257876650e-01 4.293145218345756e-01 -7.584458073913096e-01 |
|
2.65000 2.70000 7.626139605189952e-02 -8.428701715964239e-02 3.155476507258795e-01 -6.418975209503733e-01 |
|
2.70000 2.75000 7.275567713061329e-02 -5.754648349418212e-02 2.192630225833230e-01 -5.761412033901137e-01 |
|
2.75000 2.80000 7.035449286193873e-02 -3.994124026127572e-02 1.328418420748063e-01 -4.967752183248401e-01 |
|
2.80000 2.85000 6.862743855177136e-02 -3.038287019123141e-02 5.832555932608054e-02 -4.210559343985847e-01 |
|
2.85000 2.90000 6.720147694872516e-02 -2.770823376661274e-02 -4.832830833707506e-03 -3.443595134223553e-01 |
|
2.90000 2.95000 6.576093824413247e-02 -3.077421320065114e-02 -5.648675784706061e-02 -2.679249395053982e-01 |
|
2.95000 3.00000 6.404752007204408e-02 -3.843232603164774e-02 -9.667549877287056e-02 -1.914201144031754e-01 |
|
3.00000 3.05000 6.186028750922912e-02 -4.953552676695857e-02 -1.253885159333468e-01 -1.149344469811015e-01 |
|
3.05000 3.10000 5.905567307517520e-02 -6.293638671265145e-02 -1.426286829805119e-01 -3.844240002458123e-02 |
|
3.10000 3.15000 5.554747673208826e-02 -7.748757301088709e-02 -1.483950429841991e-01 3.804328647457329e-02 |
|
3.15000 3.20000 5.130686588489274e-02 -9.204175266074766e-02 -1.426885500130132e-01 1.145480352686252e-01 |
|
3.20000 3.25000 4.636237538123138e-02 -1.054514973975343e-01 -1.255063447227193e-01 1.909828953405412e-01 |
|
3.25000 3.30000 4.079990751146545e-02 -1.165697601547522e-01 -9.685891042163822e-02 2.676782480059429e-01 |
|
3.30000 3.35000 3.476273200867451e-02 -1.242480643368714e-01 -5.670717322074693e-02 3.434015190197509e-01 |
|
3.35000 3.40000 2.845148604865651e-02 -1.273432702662980e-01 -5.196945367784020e-03 4.227526240461235e-01 |
|
3.40000 3.45000 2.212417424992794e-02 -1.246923201227305e-01 5.821594823913426e-02 4.885644746754945e-01 |
|
3.45000 3.50000 1.609616867372365e-02 -1.152064917387508e-01 1.315006194404588e-01 6.049055088768744e-01 |
|
3.50000 3.55000 1.074020882399689e-02 -9.751963847812840e-02 2.222364457719897e-01 3.722413575717424e-01 |
|
3.55000 3.60000 6.466348184216924e-03 -7.250418371914147e-02 2.780726494077508e-01 -2.796359970724674e-01 |
|
3.60000 3.65000 3.501366122145157e-03 -4.679418875640976e-02 2.361272498468805e-01 -5.074415188144517e-01 |
|
3.65000 3.70000 1.688544619090068e-03 -2.698727516283016e-02 1.600110220247130e-01 -3.806443202484032e-01 |
|
3.70000 3.75000 6.916278759792890e-04 -1.384100536222183e-02 1.029143739874522e-01 -3.042252816220551e-01 |
|
3.75000 3.80000 2.188353826340723e-04 -5.831257575642037e-03 5.728058174414413e-02 -2.179777277089775e-01 |
|
3.80000 3.85000 4.322674224870894e-05 -1.738032359044963e-03 2.458392258779763e-02 -1.206660750032778e-01 |
|
3.85000 3.90000 2.701671390545075e-06 -1.846356627897801e-04 6.484011337305862e-03 -1.620488007864859e-01 2.448142523529304e+00 -1.511906325781808e+01 |
|
<Documentation> |
|
<General> |
|
<Identifier>N-O.skf</Identifier> |
|
<Author>Maximilian Kubillus (kubillus@kit.edu)</Author> |
|
<Creation>2015, Jan. 20</Creation> |
|
<Element1>N</Element1> |
|
<Element2>O</Element2> |
|
<Md5sum>4393701db615ce60d3e2c271004df6b7</Md5sum> |
|
<Svn_Id>$Id: N-O.skf 4884 2015-07-21 11:47:07Z aradi $</Svn_Id> |
|
<Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/N-O.skf $</Svn_URL> |
|
<Compatibility> |
|
<Partner Identifier="N-N.skf"> |
|
<Element1>N</Element1> |
|
<Md5sum>aed78fbbeae41767268bf4fda9e89503</Md5sum> |
|
<SvnLoc>trunk/skful/3ob</SvnLoc> |
|
</Partner> |
|
<Partner Identifier="O-O.skf"> |
|
<Element1>O</Element1> |
|
<Md5sum>a4ccee463dcef9092caa072542d6558e</Md5sum> |
|
<SvnLoc>trunk/skful/3ob</SvnLoc> |
|
</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>2s 2p</Shells> |
|
<Exponents>0.50 1.26 3.17 8.00</Exponents> |
|
<Power>3</Power> |
|
<Potential>2.0</Potential> |
|
<Density>6.0</Density> |
|
<Wavefunction>2.5 2.5</Wavefunction> |
|
<HubbDerivative>-0.1575</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>
|
|
|