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. (1 articles(s) found)
C Chemical Shielding in Solids T. M. Duncan JPCRD16(1) pp. 125-151 (1987) Full Text: PDF
November 6, 2008
November 9, 2001)