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glass ball SRD 141 Atomic Reference Data for Electronic Structure Calculations (Web, free access)
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.


Last modified: November 6, 2008 (Created: November 9, 2001)
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