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<!DOCTYPE html>
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<title>Parsed data (version 1.8.1) — cclib 1.8.1 documentation</title>
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<li class="toctree-l2"><a class="reference internal" href="#description-of-parsed-data">Description of parsed data</a></li>
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<section id="parsed-data-version-release">
<h1>Parsed data (version 1.8.1)<a class="headerlink" href="#parsed-data-version-release" title="Link to this heading"></a></h1>
<p>This is a list of all the data parsed by the current official release of cclib (namely version 1.8.1). For the same list for the development version, see <a class="reference external" href="data_dev.html">development parsed data</a>. For details and miscellaneous notes on these attributes, see the <a class="reference external" href="data_notes.html">data notes</a> page.</p>
<section id="description-of-parsed-data">
<h2>Description of parsed data<a class="headerlink" href="#description-of-parsed-data" title="Link to this heading"></a></h2>
<p>Click the attribute name in the table below to go the notes and specifications for a particular attribute. All arrays are Numpy arrays of type ‘d’ (if containing floats) or ‘i’ (if containing integers).</p>
<blockquote>
<div><table class="docutils align-default">
<thead>
<tr class="row-odd"><th class="head"><p>Name</p></th>
<th class="head"><p>Description</p></th>
<th class="head"><p>Units</p></th>
<th class="head"><p>Data type</p></th>
</tr>
</thead>
<tbody>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#aonames">aonames</a></p></td>
<td><p>atomic orbital names</p></td>
<td></td>
<td><p>list of strings</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#aooverlaps">aooverlaps</a></p></td>
<td><p>atomic orbital overlap matrix</p></td>
<td></td>
<td><p>array of rank 2</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#atombasis">atombasis</a></p></td>
<td><p>indices of atomic orbitals on each atom</p></td>
<td></td>
<td><p>list of lists</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#atomcharges">atomcharges</a></p></td>
<td><p>atomic partial charges</p></td>
<td></td>
<td><p>dict of arrays of rank 1</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#atomcoords">atomcoords</a></p></td>
<td><p>atom coordinates</p></td>
<td><p>angstroms</p></td>
<td><p>array of rank 3</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#atommasses">atommasses</a></p></td>
<td><p>atom masses</p></td>
<td><p>daltons</p></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#atomnos">atomnos</a></p></td>
<td><p>atomic numbers</p></td>
<td></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#atomspins">atomspins</a></p></td>
<td><p>atomic spin densities</p></td>
<td></td>
<td><p>dict of arrays of rank 1</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#ccenergies">ccenergies</a></p></td>
<td><p>molecular energies with Coupled-Cluster corrections</p></td>
<td><p>eV</p></td>
<td><p>array of rank 2</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#charge">charge</a></p></td>
<td><p>net charge of the system</p></td>
<td></td>
<td><p>integer</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#coreelectrons">coreelectrons</a></p></td>
<td><p>number of core electrons in atom pseudopotentials</p></td>
<td></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#dispersionenergies">dispersionenergies</a></p></td>
<td><p>dispersion energy corrections</p></td>
<td><p>eV</p></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#enthalpy">enthalpy</a></p></td>
<td><p>sum of electronic and thermal enthalpies</p></td>
<td><p>hartree/particle</p></td>
<td><p>float</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#entropy">entropy</a></p></td>
<td><p>entropy (float, hartree/</p></td>
<td></td>
<td><p>particle*kelvin</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#etenergies">etenergies</a></p></td>
<td><p>energies of electronic transitions</p></td>
<td><p>1/cm</p></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#etoscs">etoscs</a></p></td>
<td><p>oscillator strengths of electronic transitions</p></td>
<td></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#etdips">etdips</a></p></td>
<td><p>electric transition dipoles of electronic transitions</p></td>
<td><p>ebohr</p></td>
<td><p>array of rank 2</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#etveldips">etveldips</a></p></td>
<td><p>velocity-gauge electric transition dipoles of electronic transitions</p></td>
<td><p>ebohr</p></td>
<td><p>array of rank 2</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#etmagdips">etmagdips</a></p></td>
<td><p>magnetic transition dipoles of electronic transitions</p></td>
<td><p>ebohr</p></td>
<td><p>array of rank 2</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#etrotats">etrotats</a></p></td>
<td><p>rotatory strengths of electronic transitions</p></td>
<td><p>??</p></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#etsecs">etsecs</a></p></td>
<td><p>singly-excited configurations for electronic transitions</p></td>
<td></td>
<td><p>list of lists</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#etsyms">etsyms</a></p></td>
<td><p>symmetries of electronic transitions</p></td>
<td></td>
<td><p>list of string</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#freeenergy">freeenergy</a></p></td>
<td><p>sum of electronic and thermal free energies</p></td>
<td><p>hartree/particle</p></td>
<td><p>float</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#fonames">fonames</a></p></td>
<td><p>fragment orbital names</p></td>
<td></td>
<td><p>list of strings</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#fooverlaps">fooverlaps</a></p></td>
<td><p>fragment orbital overlap matrix</p></td>
<td></td>
<td><p>array of rank 2</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#fragnames">fragnames</a></p></td>
<td><p>names of fragments</p></td>
<td></td>
<td><p>list of strings</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#frags">frags</a></p></td>
<td><p>indices of atoms in a fragment</p></td>
<td></td>
<td><p>list of lists</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#gbasis">gbasis</a></p></td>
<td><p>coefficients and exponents of Gaussian basis functions</p></td>
<td></td>
<td><p>PyQuante format</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#geotargets">geotargets</a></p></td>
<td><p>targets for convergence of geometry optimization</p></td>
<td></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#geovalues">geovalues</a></p></td>
<td><p>current values for convergence of geometry optmization</p></td>
<td></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#grads">grads</a></p></td>
<td><p>current values of forces (gradients) in geometry optimization</p></td>
<td></td>
<td><p>array of rank 3</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#hessian">hessian</a></p></td>
<td><p>elements of the force constant matrix</p></td>
<td></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#homos">homos</a></p></td>
<td><p>molecular orbital indices of HOMO(s)</p></td>
<td></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#metadata">metadata</a></p></td>
<td><p>various metadata about the package and computation</p></td>
<td></td>
<td><p>dict</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#mocoeffs">mocoeffs</a></p></td>
<td><p>molecular orbital coefficients</p></td>
<td></td>
<td><p>list of arrays of rank 2</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#moenergies">moenergies</a></p></td>
<td><p>molecular orbital energies</p></td>
<td><p>eV</p></td>
<td><p>list of arrays of rank 1</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#moments">moments</a></p></td>
<td><p>molecular multipole moments</p></td>
<td><p>a.u.</p></td>
<td><p>list of arrays[]</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#mosyms">mosyms</a></p></td>
<td><p>orbital symmetries</p></td>
<td></td>
<td><p>list of lists</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#mpenergies">mpenergies</a></p></td>
<td><p>molecular electronic energies with Møller-Plesset corrections</p></td>
<td><p>eV</p></td>
<td><p>array of rank 2</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#mult">mult</a></p></td>
<td><p>multiplicity of the system</p></td>
<td></td>
<td><p>integer</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#natom">natom</a></p></td>
<td><p>number of atoms</p></td>
<td></td>
<td><p>integer</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#nbasis">nbasis</a></p></td>
<td><p>number of basis functions</p></td>
<td></td>
<td><p>integer</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#nmo">nmo</a></p></td>
<td><p>number of molecular orbitals</p></td>
<td></td>
<td><p>integer</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#nmrtensors">nmrtensors</a></p></td>
<td><p>Nuclear magnetic resonance chemical shielding tensors</p></td>
<td></td>
<td><p>dict of dicts of array of rank 2</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#nmrcouplingtensors">nmrcouplingtensors</a></p></td>
<td><p>Nuclear magnetic resonance spin-spin coupling tensors</p></td>
<td></td>
<td><p>dict of dicts of array of rank 2</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#nocoeffs">nocoeffs</a></p></td>
<td><p>natural orbital coefficients</p></td>
<td></td>
<td><p>array of rank 2</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#nooccnos">nooccnos</a></p></td>
<td><p>natural orbital occupation numbers</p></td>
<td></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#nsocoeffs">nsocoeffs</a></p></td>
<td><p>natural spin orbital coefficients</p></td>
<td></td>
<td><p>list of array of rank 2</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#nsooccnos">nsooccnos</a></p></td>
<td><p>natural spin orbital occupation numbers</p></td>
<td></td>
<td><p>list of array of rank 1</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#optdone">optdone</a></p></td>
<td><p>flags whether an optimization has converged</p></td>
<td></td>
<td><p>Boolean</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#optstatus">optstatus</a></p></td>
<td><p>optimization status for each set of atomic coordinates</p></td>
<td></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#polarizabilities">polarizabilities</a></p></td>
<td><p>(dipole) polarizabilities, static or dynamic</p></td>
<td></td>
<td><p>list of arrays of rank 2</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#pressure">pressure</a></p></td>
<td><p>pressure used for Thermochemistry</p></td>
<td><p>atm</p></td>
<td><p>float</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#rotconsts">rotconsts</a></p></td>
<td><p>rotational constants</p></td>
<td><p>GHz</p></td>
<td><p>array of rank 2</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#scancoords">scancoords</a></p></td>
<td><p>geometries of each scan step</p></td>
<td><p>angstroms</p></td>
<td><p>array of rank 3</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#scanenergies">scanenergies</a></p></td>
<td><p>energies of potential energy surface</p></td>
<td></td>
<td><p>list</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#scannames">scannames</a></p></td>
<td><p>names of variables scanned</p></td>
<td></td>
<td><p>list of strings</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#scanparm">scanparm</a></p></td>
<td><p>values of parameters in potential energy surface</p></td>
<td></td>
<td><p>list of tuples</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#scfenergies">scfenergies</a></p></td>
<td><p>molecular electronic energies after SCF (Hartree-Fock, DFT)</p></td>
<td><p>eV</p></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#scftargets">scftargets</a></p></td>
<td><p>targets for convergence of the SCF</p></td>
<td></td>
<td><p>array of rank 2</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#scfvalues">scfvalues</a></p></td>
<td><p>current values for convergence of the SCF</p></td>
<td></td>
<td><p>list of arrays of rank 2</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#temperature">temperature</a></p></td>
<td><p>temperature used for Thermochemistry</p></td>
<td><p>kelvin</p></td>
<td><p>float</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#time">time</a></p></td>
<td><p>time in molecular dynamics and other trajectories</p></td>
<td><p>fs</p></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#transprop">transprop</a></p></td>
<td><p>all absorption and emission spectra (dictionary {name:</p></td>
<td><p>etoscs</p></td>
<td><p>etenergies</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#vibanharms">vibanharms</a></p></td>
<td><p>vibrational anharmonicity constants</p></td>
<td><p>1/cm</p></td>
<td><p>array of rank 2</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#vibdisps">vibdisps</a></p></td>
<td><p>cartesian displacement vectors</p></td>
<td><p>delta angstrom</p></td>
<td><p>array of rank 3</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#vibfreqs">vibfreqs</a></p></td>
<td><p>vibrational frequencies</p></td>
<td><p>1/cm</p></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#vibfconsts">vibfconsts</a></p></td>
<td><p>force constants of vibrations</p></td>
<td><p>mDyne/angstrom</p></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#vibirs">vibirs</a></p></td>
<td><p>IR intensities</p></td>
<td><p>km/mol</p></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#vibramans">vibramans</a></p></td>
<td><p>Raman activities</p></td>
<td><p>A^4/Da</p></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#vibrmasses">vibrmasses</a></p></td>
<td><p>reduced masses of vibrations</p></td>
<td><p>daltons</p></td>
<td><p>array of rank 1</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#vibsyms">vibsyms</a></p></td>
<td><p>symmetries of vibrations</p></td>
<td></td>
<td><p>list of strings</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#zpve">zpve</a></p></td>
<td><p>zero-point vibrational energy correction</p></td>
<td><p>hartree/particle</p></td>
<td><p>float</p></td>
</tr>
</tbody>
</table>
</div></blockquote>
</section>
<section id="details-of-current-implementation">
<h2>Details of current implementation<a class="headerlink" href="#details-of-current-implementation" title="Link to this heading"></a></h2>
<p>The autogenerated table below details which attributes are supported by which parsers based on unit tests. Note that only actively maintained parsers are listed here, although legacy parsers are still testing with old data as regressions. To see the full list of parsers, see the <a class="reference external" href="index.html#summary">summary</a> page.</p>
<p><strong>N/A</strong> = not applicable, <strong>N/P</strong> = applicable, but not possible, <strong>T/D</strong> = to do</p>
<table class="docutils align-default">
<thead>
<tr class="row-odd"><th class="head"><p>attributes</p></th>
<th class="head"><p>ADF</p></th>
<th class="head"><p>DALTON</p></th>
<th class="head"><p>FChk</p></th>
<th class="head"><p>GAMESS</p></th>
<th class="head"><p>GAMESSDAT</p></th>
<th class="head"><p>GAMESSUK</p></th>
<th class="head"><p>Gaussian</p></th>
<th class="head"><p>Jaguar</p></th>
<th class="head"><p>Molpro</p></th>
<th class="head"><p>Molcas</p></th>
<th class="head"><p>MOPAC</p></th>
<th class="head"><p>NBO</p></th>
<th class="head"><p>NWChem</p></th>
<th class="head"><p>ORCA</p></th>
<th class="head"><p>Psi4</p></th>
<th class="head"><p>QChem</p></th>
<th class="head"><p>Turbomole</p></th>
<th class="head"><p>XTB</p></th>
</tr>
</thead>
<tbody>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#aonames">aonames</a></p></td>
<td><p>N/A</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#aooverlaps">aooverlaps</a></p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>N/P</p></td>
<td><p>N/P</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#atombasis">atombasis</a></p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#atomcharges">atomcharges</a></p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#atomcoords">atomcoords</a></p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#atommasses">atommasses</a></p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#atomnos">atomnos</a></p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#atomspins">atomspins</a></p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#ccenergies">ccenergies</a></p></td>
<td><p>N/A</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#charge">charge</a></p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#coreelectrons">coreelectrons</a></p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#dispersionenergies">dispersionenergies</a></p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#enthalpy">enthalpy</a></p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#entropy">entropy</a></p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#etdips">etdips</a></p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#etenergies">etenergies</a></p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#etmagdips">etmagdips</a></p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#etoscs">etoscs</a></p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#etrotats">etrotats</a></p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>N/P</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#etsecs">etsecs</a></p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#etsyms">etsyms</a></p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#etveldips">etveldips</a></p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>√</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#fonames">fonames</a></p></td>
<td><p>√</p></td>
<td><p>N/A</p></td>
<td><p>T/D</p></td>
<td><p>N/A</p></td>
<td><p>T/D</p></td>
<td><p>N/A</p></td>
<td><p>N/A</p></td>
<td><p>N/A</p></td>
<td><p>N/A</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>N/A</p></td>
<td><p>N/A</p></td>
<td><p>N/A</p></td>
<td><p>N/A</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#fooverlaps">fooverlaps</a></p></td>
<td><p>√</p></td>
<td><p>N/A</p></td>
<td><p>T/D</p></td>
<td><p>N/A</p></td>
<td><p>T/D</p></td>
<td><p>N/A</p></td>
<td><p>N/A</p></td>
<td><p>N/A</p></td>
<td><p>N/A</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>N/A</p></td>
<td><p>N/A</p></td>
<td><p>N/A</p></td>
<td><p>N/A</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
</tr>
<tr class="row-even"><td><p><a class="reference external" href="data_notes.html#fragnames">fragnames</a></p></td>
<td><p>√</p></td>
<td><p>N/A</p></td>
<td><p>T/D</p></td>
<td><p>N/A</p></td>
<td><p>T/D</p></td>
<td><p>N/A</p></td>
<td><p>N/A</p></td>
<td><p>N/A</p></td>
<td><p>N/A</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
<td><p>N/A</p></td>
<td><p>N/A</p></td>
<td><p>N/A</p></td>
<td><p>N/A</p></td>
<td><p>T/D</p></td>
<td><p>T/D</p></td>
</tr>
<tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#frags">frags</a></p></td>