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737 lines
228 KiB
737 lines
228 KiB
2.000000000000E-02, 550 |
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|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.071915255912E-05 2.638378783714E-06 0.000000000000E+00 3.293637203563E-05 3.466878654128E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.205650285147E-05 -5.720179339685E-06 0.000000000000E+00 -4.643942645709E-05 -5.341552007940E-07 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.111526183274E-05 2.613367114276E-06 0.000000000000E+00 3.275260824986E-05 3.205417425067E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.259432780580E-05 -5.631531012110E-06 0.000000000000E+00 -4.599893878664E-05 -1.285734518566E-07 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.150277572680E-05 2.587726041033E-06 0.000000000000E+00 3.255986456737E-05 2.944547319775E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.311065547832E-05 -5.542238550418E-06 0.000000000000E+00 -4.554915180155E-05 2.738566779920E-07 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.188168137658E-05 2.561474856532E-06 0.000000000000E+00 3.235831440390E-05 2.684344719030E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.360566741060E-05 -5.452344857815E-06 0.000000000000E+00 -4.509035656117E-05 6.730451401779E-07 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.225197491509E-05 2.534632673830E-06 0.000000000000E+00 3.214813561329E-05 2.424886127808E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.407954998348E-05 -5.361892184864E-06 0.000000000000E+00 -4.462284210785E-05 1.068904607201E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.261364323796E-05 2.507218492481E-06 0.000000000000E+00 3.192948647045E-05 2.166237758452E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.453249425663E-05 -5.270922127736E-06 0.000000000000E+00 -4.414689540234E-05 1.461350454627E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.296664368771E-05 2.479251182039E-06 0.000000000000E+00 3.170247702235E-05 1.908441655583E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.496469578693E-05 -5.179475624555E-06 0.000000000000E+00 -4.366280125114E-05 1.850300732988E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.331113985964E-05 2.450749646254E-06 0.000000000000E+00 3.146752959742E-05 1.651681272065E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.537635444776E-05 -5.087592953407E-06 0.000000000000E+00 -4.317084222822E-05 2.235676153060E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.364701019760E-05 2.421732288662E-06 0.000000000000E+00 3.122462673683E-05 1.395936914405E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.576767426016E-05 -4.995313730943E-06 0.000000000000E+00 -4.267129861884E-05 2.617400061345E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.397432977279E-05 2.392217544072E-06 0.000000000000E+00 3.097404810565E-05 1.141324013526E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.613886319977E-05 -4.902676910532E-06 0.000000000000E+00 -4.216444834661E-05 2.995398417196E-06 |
|
Spline |
|
52 4.6 |
|
2.646759947901638e+00 4.201104723047592e+00 -5.086478946357348e-02 |
|
2.00000 2.05000 2.845406631239929e-01 -8.877377182165920e-01 1.174814318408633e+00 -7.381993345167164e-01 |
|
2.05000 2.10000 2.429985380923704e-01 -7.757927813846045e-01 1.064084418231126e+00 -6.947582897723600e-01 |
|
2.10000 2.15000 2.067822652824963e-01 -6.745950267347840e-01 9.598706747652714e-01 -6.578248509350827e-01 |
|
2.15000 2.20000 1.753699625263035e-01 -5.835416456402703e-01 8.611969471250094e-01 -6.191477043236382e-01 |
|
2.20000 2.25000 1.482684791490619e-01 -5.020655587101963e-01 7.683247914764632e-01 -5.809377828993925e-01 |
|
2.25000 2.30000 1.250133959693809e-01 -4.295901129342956e-01 6.811841240415546e-01 -5.426026685021283e-01 |
|
2.30000 2.35000 1.051690252992073e-01 -3.655412205439064e-01 5.997937237662356e-01 -5.043011008094621e-01 |
|
2.35000 2.40000 8.832841094382632e-02 -3.093441064233535e-01 5.241485586448159e-01 -4.659905392709146e-01 |
|
2.40000 2.45000 7.411332820186187e-02 -2.604241796034039e-01 4.542499777541790e-01 -4.276824064118141e-01 |
|
2.45000 2.50000 6.217428386527558e-02 -2.182067998760744e-01 3.900976167924065e-01 -3.893735526806222e-01 |
|
2.50000 2.55000 5.219051621936784e-02 -1.821173398419385e-01 3.316915838903134e-01 -3.510651537584262e-01 |
|
2.55000 2.60000 4.386999504277692e-02 -1.515811701060955e-01 2.790318108265497e-01 -3.127556564721825e-01 |
|
2.60000 2.65000 3.694942160747946e-02 -1.260236564469818e-01 2.321184623557220e-01 -2.744500978325482e-01 |
|
2.65000 2.70000 3.119422867879063e-02 -1.048701859451537e-01 1.909509476808399e-01 -2.361298829721191e-01 |
|
2.70000 2.75000 2.639858051536350e-02 -8.754606529936056e-02 1.555314652350219e-01 -1.978643543484961e-01 |
|
2.75000 2.80000 2.238537286918948e-02 -7.347690143347213e-02 1.258518120827476e-01 -1.593947369929816e-01 |
|
2.80000 2.85000 1.900623298559863e-02 -6.208718075264477e-02 1.019426015338004e-01 -1.216867883365272e-01 |
|
2.85000 2.90000 1.614151960325881e-02 -5.280557151178863e-02 8.368958328332127e-02 -8.113625361191683e-02 |
|
2.90000 2.95000 1.370032295417620e-02 -4.504513508554591e-02 7.151914524153379e-02 -5.956119292992765e-02 |
|
2.95000 3.00000 1.161941891388649e-02 -3.833992950836695e-02 6.258496630204459e-02 -5.696160534071368e-02 |
|
3.00000 3.05000 9.851764653555669e-03 -3.250864491821787e-02 5.404072550093757e-02 -5.151943452741559e-02 |
|
3.05000 3.10000 8.354994292081197e-03 -2.749096812707975e-02 4.631281032182526e-02 -4.683892198950460e-02 |
|
3.10000 3.15000 7.090373046283079e-03 -2.321097900981848e-02 3.928697202339953e-02 -4.195435957437244e-02 |
|
3.15000 3.20000 6.022797230903860e-03 -1.959693950428634e-02 3.299381808724369e-02 -3.712433839259664e-02 |
|
3.20000 3.25000 5.120794258608573e-03 -1.657599023350643e-02 2.742516732835416e-02 -3.228020215465541e-02 |
|
3.25000 3.30000 4.356522639984808e-03 -1.407557501683094e-02 2.258313700515586e-02 -2.743798490806138e-02 |
|
3.30000 3.35000 3.705771983542645e-03 -1.202304620312582e-02 1.846743926894667e-02 -2.260220675208449e-02 |
|
3.35000 3.40000 3.147962995714708e-03 -1.034581882687177e-02 1.507710825613398e-02 -1.773875324254510e-02 |
|
3.40000 3.45000 2.666147480856138e-03 -8.971148650577469e-03 1.241629526975222e-02 -1.297956205646759e-02 |
|
3.45000 3.50000 2.247008341244584e-03 -7.826865839025749e-03 1.046936096128208e-02 -7.830996930074101e-03 |
|
3.50000 3.55000 1.880859577080244e-03 -6.838662219873099e-03 9.294711421770964e-03 -5.281798595831671e-03 |
|
3.55000 3.60000 1.561503019816538e-03 -5.948804567164743e-03 8.502441632396216e-03 -5.331973929830377e-03 |
|
3.60000 3.65000 1.284652398798062e-03 -5.138550208398845e-03 7.702645542921656e-03 -4.992754695281535e-03 |
|
3.65000 3.70000 1.046357407898514e-03 -4.405731314321294e-03 6.953732338629428e-03 -4.757873420919160e-03 |
|
3.70000 3.75000 8.428604388514071e-04 -3.746042131115242e-03 6.240051325491550e-03 -4.495034874356992e-03 |
|
3.75000 3.80000 6.705965812500798e-04 -3.155749760123766e-03 5.565796094338004e-03 -4.239687456411391e-03 |
|
3.80000 3.85000 5.261936225476856e-04 -2.630967806613053e-03 4.929842975876298e-03 -3.982332796202006e-03 |
|
3.85000 3.90000 4.064720480571979e-04 -2.167851004996936e-03 4.332493056445993e-03 -3.725515976423954e-03 |
|
3.90000 3.95000 3.084450409514134e-04 -1.762543069175517e-03 3.773665659982402e-03 -3.468555037187527e-03 |
|
3.95000 4.00000 2.293184822629447e-04 -1.411190665956182e-03 3.253382404404270e-03 -3.211632735353465e-03 |
|
4.00000 4.05000 1.664909508842273e-04 -1.109939671030907e-03 2.771637494101253e-03 -2.954700003369704e-03 |
|
4.05000 4.10000 1.175537235675141e-04 -8.549361716460551e-04 2.328432493595798e-03 -2.697770354581320e-03 |
|
4.10000 4.15000 8.029077492487826e-05 -6.423261999458357e-04 1.923766940408602e-03 -2.440838803167625e-03 |
|
4.15000 4.20000 5.267877742821169e-05 -4.682557969287306e-04 1.557641119933453e-03 -2.183911779031494e-03 |
|
4.20000 4.25000 3.288710140922992e-05 -3.288710232781219e-04 1.230054353078730e-03 -1.926968548468353e-03 |
|
4.25000 4.30000 1.927781505946214e-05 -2.203178520837619e-04 9.410090708084781e-04 -1.670085616254549e-03 |
|
4.30000 4.35000 1.040568443026345e-05 -1.387425871248234e-04 6.904962283702967e-04 -1.412977697155678e-03 |
|
4.35000 4.40000 5.018173432803572e-06 -8.029029701646152e-05 4.785495737969457e-04 -1.156709427175194e-03 |
|
4.40000 4.45000 2.055443838075931e-06 -4.111066034058047e-05 3.050431597206642e-04 -8.973075476583084e-04 |
|
4.45000 4.50000 6.503552768912825e-07 -1.733615097595142e-05 1.704470275719184e-04 -6.496004571524316e-04 |
|
4.50000 4.55000 1.284652398794543e-07 -5.163451647402845e-06 7.300695899905404e-05 -3.582478201138993e-04 |
|
4.55000 4.60000 8.029077492709841e-09 -5.496143983516933e-07 1.926978598196932e-05 -4.794388022908844e-04 7.218207666358500e-03 -4.450166450697138e-02 |
|
<Documentation> |
|
<General> |
|
<Identifier>O-C.skf</Identifier> |
|
<Author>Maximilian Kubillus (kubillus@kit.edu)</Author> |
|
<Creation>2015, Jan. 20</Creation> |
|
<Element1>O</Element1> |
|
<Element2>C</Element2> |
|
<Md5sum>0f7c84d254cbed77e2b2727ad8ed7ab6</Md5sum> |
|
<Svn_Id>$Id: O-C.skf 4884 2015-07-21 11:47:07Z aradi $</Svn_Id> |
|
<Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/O-C.skf $</Svn_URL> |
|
<Compatibility> |
|
<Partner Identifier="O-O.skf"> |
|
<Element1>O</Element1> |
|
<Md5sum>a4ccee463dcef9092caa072542d6558e</Md5sum> |
|
<SvnLoc>trunk/skful/3ob</SvnLoc> |
|
</Partner> |
|
<Partner Identifier="C-C.skf"> |
|
<Element1>C</Element1> |
|
<Md5sum>639a35ba3f59d2c4113d553f34a18b56</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 1.26 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> |
|
<Basis atom="2"> |
|
<Shells>2s 2p</Shells> |
|
<Exponents>0.50 1.14 2.62 6.00</Exponents> |
|
<Power>3</Power> |
|
<Potential>2.0</Potential> |
|
<Density>6.5</Density> |
|
<Wavefunction>3.3 3.3</Wavefunction> |
|
<HubbDerivative>-0.1492</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>
|
|
|