Accurate Predictions of Volatile Plutonium Thermodynamic Properties: Dataset

<p>This dataset collects the input and output of the calculations discussed in the paper titled &quot;Accurate Predictions of Volatile Plutonium Thermodynamic Properties&quot;, by Sophie Kervazo, &nbsp;Florent R&eacute;al, Fran&ccedil;ois Virot, Andr&eacute; Severo Pereira Gomes and Val&eacute;rie Vallet.</p> <p>The results for each atom/molecule are collected in a zip file with the following directory tree:</p> <ol> <li>geom-freq-b3lyp: inputs/outputs for B3LYP Gaussian optimization and frequency calculations (both harmonic and anharmonic)</li> <li>SO-CASPT2 <ul> <li>VTZP: inputs/outputs for VTZP SO-CASPT2 calculations</li> <li>VQZP: inputs/outputs for VQZP SO-CASPT2 calculations</li> </ul> </li> <li>2dcm <ul> <li>inp: input files for 2dcm-CCSD and 2dcm-EOM-EE and 2dcm-EOM-IP calculations</li> <li>out: output files for 2dcm-CCSD and 2dcm-EOM-EE and 2dcm-EOM-IP calculations</li> <li>xyz: XYZ geometry files</li> </ul> </li> </ol>