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 databases ESTAR, PSTAR, and ASTAR calculate stopping-power and range tables for electrons, protons, or helium ions. Stopping-power and range tables can be calculated for electrons in any user-specified material and for protons and helium ions in 74 materials.
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.
November 6, 2008
November 9, 2001)