Data provided by National Institute of Standards and Technology
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.
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Updated: 2025-04-06
Metadata Last Updated:
2009-03-01 00:00:00
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| Title | NIST Atomic Reference Data for Electronic Structure Calculations - SRD 141 |
|---|---|
| Description | 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. |
| Modified | 2009-03-01 00:00:00 |
| Publisher Name | National Institute of Standards and Technology |
| Contact | mailto:[email protected] |
| Keywords | Dirac , atomic structures , atoms , chemicals , clusters , computational physics , condensed matters , coulombs , density functional , differentials , eigen value , electronic structures , electronics , gases , local densities , molecule , orbitals , periodic tables , physical , relativistics , solid states , theoretical physics |
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