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 following Journal of Physical and Chemical Reference Data articles may also be of interest: Adobe Acrobat Reader is required to view these articles. (3 articles(s) found)
Atomic Transition Probabilities of Sodium and Magnesium. A Critical Compilation D. E. Kelleher and L. I. Podobedova JPCRD37(1) pp. 267-708 (2008) Abstract
Energy Levels of One-Electron Atoms Glen W. Erickson JPCRD6(3) pp. 831-869 (1977) Full Text: PDF
Wavelengths, Transition Probabilities, and Energy Levels for the Spectrum of Neutral Strontium (Sr I) J. E. Sansonetti and G. Nave JPCRD39(3) pp. 033103-1-033103-20 (2010) Abstract
November 6, 2008
November 9, 2001)