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765 lines
244 KiB
765 lines
244 KiB
2.000000000000E-02, 600 |
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -7.223911956554E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.246533308415E-05 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -6.911931482348E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.166317676716E-05 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -6.599567870636E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.086436032613E-05 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -6.286921723754E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.006907762072E-05 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -5.974071653435E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 9.277518297143E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -5.661213433299E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 8.489867788079E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -5.348207903464E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 7.706307333579E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -5.035445609624E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 6.927013988628E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -4.722828616610E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 6.152160638478E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -4.410497746779E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 5.381916016874E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -4.098543880731E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.616444735800E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -3.787055265936E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 3.855907287114E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -3.476118961518E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 3.100460070220E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -3.165820402408E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2.350255415655E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.856241059537E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.605441599792E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.547555731506E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 8.661628686034E-07 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.239683431133E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.325594689645E-07 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.932684724202E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -5.952323191551E-07 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.626823426021E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.317080167978E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.322085801135E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.032855672917E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.018547361616E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.742434319324E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -7.163115707973E-07 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -3.445695461944E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -4.153759707583E-07 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -4.142522288913E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.158896203531E-07 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -4.832801789722E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.821081222649E-07 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -5.516424714877E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.785527081057E-07 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -6.193285562671E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 7.733052728436E-07 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -6.863282528063E-06 |
|
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.066481969438E-06 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -7.526317479277E-06 |
|
Spline |
|
30 3.5 |
|
3.497791344953887e+00 3.551334815100939e+00 -4.107504219447883e-02 |
|
2.00000 2.05000 -9.146274750154615e-03 -1.116801664218027e-01 1.953169597565956e-01 -4.705389797125387e-02 |
|
2.05000 2.10000 -1.424787240909965e-02 -9.250137468092762e-02 1.882588750609075e-01 -5.654188665722396e-02 |
|
2.10000 2.15000 -1.840936169132594e-02 -7.409955132476595e-02 1.797775920623239e-01 -6.460838966386388e-02 |
|
2.15000 2.20000 -2.167297132611640e-02 -5.660635504101259e-02 1.700863336127444e-01 -7.305634286061068e-02 |
|
2.20000 2.25000 -2.408720528699275e-02 -4.014564425119266e-02 1.591278821836527e-01 -8.139998097688868e-02 |
|
2.25000 2.30000 -2.570684279171536e-02 -2.484335589015410e-02 1.469178850371194e-01 -8.977942922429848e-02 |
|
2.30000 2.35000 -2.659293830228330e-02 -1.082491310562445e-02 1.334509706534747e-01 -9.811995202801584e-02 |
|
2.35000 2.40000 -2.681282152493434e-02 1.784284319512968e-03 1.187329778492723e-01 -1.065803664752905e-01 |
|
2.40000 2.45000 -2.644009741014492e-02 1.285822935587548e-02 1.027459228779787e-01 -1.146001397919132e-01 |
|
2.45000 2.50000 -2.555464615263019e-02 2.227332059523405e-02 8.555590190919167e-02 -1.242625859880101e-01 |
|
2.50000 2.55000 -2.424262319134401e-02 2.989694139124312e-02 6.691651401099022e-02 -1.229603932658663e-01 |
|
2.55000 2.60000 -2.259585488591262e-02 3.566638984284812e-02 4.847245502111033e-02 -1.106936095062535e-01 |
|
2.60000 2.65000 -2.070519095740571e-02 3.968343327366228e-02 3.186841359517222e-02 -1.000693549823141e-01 |
|
2.65000 2.70000 -1.865385692910746e-02 4.211975447081213e-02 1.685801034782516e-02 -8.900498602327440e-02 |
|
2.70000 2.75000 -1.651684980295019e-02 4.313801811042010e-02 3.507262444333926e-03 -7.805854556872201e-02 |
|
2.75000 2.80000 -1.436093805951445e-02 4.290330526308807e-02 -8.201519390974334e-03 -6.708050553149220e-02 |
|
2.80000 2.85000 -1.224466165802892e-02 4.158004953250446e-02 -1.826359522069813e-02 -5.611093532046439e-02 |
|
2.85000 2.90000 -1.021833203637049e-02 3.933285799553115e-02 -2.668023551876783e-02 -4.513908538725711e-02 |
|
2.90000 2.95000 -8.324032111064269e-03 3.632629130324995e-02 -3.345109832685637e-02 -3.416788451654112e-02 |
|
2.95000 3.00000 -6.595616277283472e-03 3.272492233669023e-02 -3.857628100433757e-02 -2.319636711816202e-02 |
|
3.00000 3.05000 -5.058710408849579e-03 2.869332148287027e-02 -4.205573607206186e-02 -1.222546676780345e-02 |
|
3.05000 3.10000 -3.730711858232200e-03 2.439605687490558e-02 -4.388955608723237e-02 -1.252414753137211e-03 |
|
3.10000 3.15000 -2.620789456549139e-03 1.999770815553379e-02 -4.407741830020295e-02 9.712647652372007e-03 |
|
3.15000 3.20000 -1.729883513566413e-03 1.566281118290630e-02 -4.262052115234716e-02 2.070751683032800e-02 |
|
3.20000 3.25000 -1.050705817698172e-03 1.155606544389902e-02 -3.951439362779794e-02 3.159114852725180e-02 |
|
3.25000 3.30000 -5.677396360068108e-04 7.841559695073627e-03 -3.477572134871019e-02 4.288992337631561e-02 |
|
3.30000 3.35000 -2.572397142028664e-04 4.685661985524984e-03 -2.834223284226287e-02 5.263936309787134e-02 |
|
3.35000 3.40000 -8.723227664503980e-05 2.246233924532721e-03 -2.044632837758213e-02 6.817100017671643e-02 |
|
3.40000 3.45000 -1.751502634026960e-05 7.128835880998859e-04 -1.022067835107470e-02 5.062282933356158e-02 |
|
3.45000 3.50000 -1.094689146266826e-06 7.048697299412670e-05 -2.627253951040420e-03 7.604163357786750e-02 -1.268792420664788e+00 8.202316179465711e+00 |
|
<Documentation> |
|
<General> |
|
<Identifier>C-H.skf</Identifier> |
|
<Author>Maximilian Kubillus (kubillus@kit.edu)</Author> |
|
<Creation>2015, Jan. 20</Creation> |
|
<Element1>C</Element1> |
|
<Element2>H</Element2> |
|
<Md5sum>017bfdd5f93a046298843df45fe906f4</Md5sum> |
|
<Svn_Id>$Id: C-H.skf 4884 2015-07-21 11:47:07Z aradi $</Svn_Id> |
|
<Svn_URL>$URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/C-H.skf $</Svn_URL> |
|
<Compatibility> |
|
<Partner Identifier="C-C.skf"> |
|
<Element1>C</Element1> |
|
<Md5sum>639a35ba3f59d2c4113d553f34a18b56</Md5sum> |
|
<SvnLoc>trunk/skful/3ob</SvnLoc> |
|
</Partner> |
|
<Partner Identifier="H-H.skf"> |
|
<Element1>H</Element1> |
|
<Md5sum>c5aab1a95fc9619ea78071d63571ed22</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 1.14 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> |
|
<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 |
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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. |
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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>
|
|
|