VIII.

Links to other sites relevant to computational chemistry

NIST Chemistry Webbook
Thermochemistry and spectroscopy

NIST Kinetics Database
A compilation of kinetics data on gas-phase reactions

By selecting the following links, you will be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.

1. Computational Chemistry List http://www.ccl.net/chemistry/
   an independent electronic discussion forum for computational chemistry.
   1. Simplified introduction to ab initio basis sets http://www.ccl.net/cca/documents/basis-sets/basis.html
      An introduction and description of basis sets used in quantum calculations
2. EMSL Sites {Environmental Molecular Sciences Laboratory(EMSL) of Pacific Northwest National Laboratory (PNNL)}
   1. Gaussian Basis Set Order Form
      New: https://bse.pnl.gov/bse/portal
      Old: http://www.emsl.pnl.gov/forms/basisform.html
      A source of gaussian basis sets
   2. EMSL Computational Results DataBase http://www.emsl.pnl.gov/proj/crdb/
      A source of ab initio computational results.
   3. The EMSL Ab Initio Methods Benchmark Report http://www.emsl.pnl.gov/docs/tms/abinitio/cover.html
3. Argonne National Laboratory Sites
   1. Computational Thermochemistry Site http://chemistry.anl.gov/compmat/
      G2 & G3 theory, G2 test set of molecules, G2 & G3 bibliography.
4. Other Computational Chemistry Sites
   1. IUPAC list of acronyms used in theoretical chemistry http://www.iupac.org/reports/1996/6802brown/
5. Thermochemistry and Statistical Mechanics information from Thermodynamics Research Laboratory
   1. Thermodynamics Educational Sites http://www.uic.edu/~mansoori/Thermodynamics.Educational.Sites_html
   2. Data and Property Calculation Sites on the Web http://www.uic.edu/~mansoori/Thermodynamic.Data.and.Property_html
6. GAUSSIAN program information pages
   1. Thermochemistry in GAUSSIAN http://www.gaussian.com/g_whitepap/thermo.htm
7. Point groups
   1. A list of Character tables for chemically important point groups http://www.mpip-mainz.mpg.de/~gelessus/group.html
8. Minnesota Database Collection Experimental and Calculated results http://comp.chem.umn.edu/database

NIST LINKS

NIST Chemistry Webbook

Computational Chemistry Group

Physical and Chemical Properties Division

Chemical Sciences and Technology Laboratory

NIST