Physical Reference Data

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Atomic Reference Data
for Electronic Structure Calculations

Data Sets

    atomic data 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

Related links

GAMS Guide to Available Mathematical Software
PADE NIST Parallel Applications Development Environment

Physical Reference Data NIST Physical Measurement Laboratory Inquiries or comments: charles.clark@nist.gov
Online:August 1997   -   Last update: April 2003