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. (2 articles(s) found)
Spectroscopy and Structure of the Alkali Hydride Diatomic Molecules and Their Ions W. C. Stwalley, W. T. Zemke, S. C. Yang JPCRD20(1) pp. 153-187 (1991) Full Text: PDF
Spectroscopy and Structure of the Lithium Hydride Diatomic Molecules and Ions William C. Stwalley, Warren T. Zemke JPCRD22(1) pp. 87-112 (1993) Full Text: PDF
November 6, 2008
November 9, 2001)