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.
The NIST XPS Database gives access to energies of many photoelectron and Auger-electron spectral lines. The database contains over 22,000 line positions, chemical shifts, doublet splittings, and energy separations of photoelectron and Auger-electron lines.
The following Journal of Physical and Chemical Reference Data articles may also be of interest: Adobe Acrobat Reader is required to view these articles. (4 articles(s) found)
Binding Energies in Atomic Negative Ions H. Hotop, W. C. Lineberger JPCRD4(3) pp. 539-576 (1975) Abstract
Binding Energies in Atomic Negative Ions: II H. Hotop, W. C. Lineberger JPCRD14(3) pp. 731-750 (1985) Full Text: PDF
Binding Energies in Atomic Negative Ions: III T. Andersen, H. K. Haugen, H. Hotop JPCRD28(6) pp. 1511-1533 (1999) Abstract
Recommended Atomic Electron Binding Energies, 1 s to 6 p 3/2, for the Heavy Elements, Z = 84 to 103 F. T. Porter, M. S. Freedman JPCRD7(4) pp. 1267-1284 (1978) Full Text: PDF
November 6, 2008
November 9, 2001)