Accurate Predictions of Volatile Plutonium Thermodynamic Properties: Dataset

This dataset collects the input and output of the calculations discussed in the paper titled "Accurate Predictions of Volatile Plutonium Thermodynamic Properties", by Sophie Kervazo, Florent Réal, François Virot, André Severo Pereira Gomes and Valérie Vallet. The results for each atom/molecule are collected in a zip file with the following directory tree: geom-freq-b3lyp: inputs/outputs for B3LYP Gaussian optimization and frequency calculations (both harmonic and anharmonic) SO-CASPT2 VTZP: inputs/outputs for VTZP SO-CASPT2 calculations VQZP: inputs/outputs for VQZP SO-CASPT2 calculations 2dcm inp: input files for 2dcm-CCSD and 2dcm-EOM-EE and 2dcm-EOM-IP calculations out: output files for 2dcm-CCSD and 2dcm-EOM-EE and 2dcm-EOM-IP calculations xyz: XYZ geometry files