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Documentation build
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YHordijk authored and github-actions[bot] committed Nov 14, 2023
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Expand Up @@ -552,6 +552,8 @@ <h1>TCutility.results package<a class="headerlink" href="#tcutility-results-pack
<li><p><strong>energy.orbint.{symmetry label} (float)</strong> – orbital interaction energy from a specific symmetry label (<span class="math notranslate nohighlight">\(\text{kcal mol}^-1\)</span>).</p></li>
<li><p><strong>energy.pauli.total (float)</strong> – total Pauli repulsion energy (<span class="math notranslate nohighlight">\(\text{kcal mol}^-1\)</span>).</p></li>
<li><p><strong>energy.dispersion (float)</strong> – total dispersion energy (<span class="math notranslate nohighlight">\(\text{kcal mol}^-1\)</span>).</p></li>
<li><p><strong>energy.gibbs (float)</strong> – Gibb’s free energy (<span class="math notranslate nohighlight">\(\text{kcal mol}^-1\)</span>). Only populated if vibrational modes were calculated.</p></li>
<li><p><strong>energy.enthalpy (float)</strong> – enthalpy (<span class="math notranslate nohighlight">\(\text{kcal mol}^-1\)</span>). Only populated if vibrational modes were calculated.</p></li>
<li><p><strong>vibrations.number_of_modes (int)</strong> – number of vibrational modes for this molecule, 3N-5 for non-linear molecules and 3N-6 for linear molecules, where N is the number of atoms.</p></li>
<li><p><strong>vibrations.number_of_imaginary_modes (int)</strong> – number of imaginary vibrational modes for this molecule.</p></li>
<li><p><strong>vibrations.frequencies (float)</strong> – vibrational frequencies associated with the vibrational modes, sorted from low to high (<span class="math notranslate nohighlight">\(\text{cm}^-1\)</span>).</p></li>
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