SI for QUESTDB: a database of highly-accurate excitation energies for the electronic structure community
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资源简介：
Cartesian coordinates of each molecule (in bohr), Python code associated with the algorithm employed to compute the extrapolated FCI excitation energies and their associated error bars (as well as additional examples for smaller systems), a detailed discussion of each molecule of the QUEST\#5 subset including comparisons with literature data, Excel spreadsheet gathering all benchmark data and additional statistical analyses for various molecular and excitation subsets.
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Zenodo创建时间：
2020-11-29
