NIST Data Gateway providing easy access to collections of NIST standard reference data NIST Home Page
Gateway Home
Search by: [Keyword] [Property] [Substance Name]
[JPCRD]    Help  
NIST Standard Reference Data
NIST Free Online Databases
+ List
+ Descriptions
Databases for Purchase
+ PC Products
+ Online Subscription Databases
+ New Phase Equilibria Diagrams - Order Now!
Feedback/Comments
Version History
Privacy Policy/Security
Notice/Accessibility Statement
NIST Disclaimer
Copyright for NIST Standard Reference Data is governed by the Standard Reference Data Act
Results of Keyword Search:
1 database found for electronic structure.
glass ball SRD 141 NIST Atomic Reference Data for Electronic Structure Calculations (Web, free access)
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)
glass ball Spectroscopy and Structure of the Alkali Hydride Diatomic Molecules and Their Ions
W. C. Stwalley, W. T. Zemke, S. C. Yang
JPCRD 20(1) pp. 153-187 (1991)
Full Text: PDF
glass ball Spectroscopy and Structure of the Lithium Hydride Diatomic Molecules and Ions
William C. Stwalley, Warren T. Zemke
JPCRD 22(1) pp. 87-112 (1993)
Full Text: PDF


Last modified: November 6, 2008 (Created: November 9, 2001)
For questions or comments: Contact Us