Accurate Predictions of Volatile Plutonium Thermodynamic Properties: Dataset
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下载链接：
https://zenodo.org/record/3380351
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资源简介：
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
创建时间：
2020-01-24
