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.
Resources
| Name | Format | Description | Link |
|---|---|---|---|
| DOI Access to NIST Atomic Reference Data for Electronic Structure Calculations - SRD 141 | HTML | DOI Access to NIST Atomic Reference Data for Electronic Structure Calculations - SRD 141 | Open resource |