NIST Atomic Reference Data for Electronic Structure Calculations - SRD 141
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https://www.nist.gov/pml/data/atomic-reference-data-electronic-structure-calculations
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资源简介：
Atomic Reference Data for Electronic Structure Calculations contains total energies, partial energies and orbital eigenvalues for the atoms hydrogen through uranium, as computed in several standard variants of density-functional theory, both non-relativistic and relativistic. This data has been calculated to micro-Hartree accuracy to provide a benchmark for electronic structure calculations.
