Basic Reference Data for

Electronic Structure Calculations

This page contains links to evaluated reference data for electronic structure calculations, produced by the Physics Laboratory of the National Institute of Standards and Technology.

Data Sets

DFTdata Logo Atomic Reference Data for Electronic Structure Calculations
Contains total energies and orbital eigenvalues for the atoms hydrogen through uranium, as computed in several standard variants of density functional theory.
  1. Documentation
  2. Access data through periodic table interface
  3. Retrieve original data files
  4. Results for all elements in pictorial form

For atomic and molecular spectral data, see the Physical Reference Data page maintained by the NIST Physics Laboratory.

Related links

GAMS Guide to Available Mathematical Software
PADE NIST Parallel Applications Development Environment
Physics Lab. NIST Physics Laboratory

Comments or questions on this document should be directed to Charles Clark at