National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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VIII. Links to other sites relevant to computational chemistry

NIST Chemistry Webbook
Thermochemistry and spectroscopy

NIST Chemical 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 [email protected].

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
EMSL Sites {Environmental Molecular Sciences Laboratory(EMSL) of Pacific Northwest National Laboratory (PNNL)}
1. Basis Set Exchange
  https://www.basissetexchange.org/
Thermochemistry and Statistical Mechanics information from Thermodynamics Research Laboratory
1. Thermodynamics Educational Sites http://www.uic.edu/~mansoori/Thermodynamics.Educational.Sites_html
GAUSSIAN program information pages
1. Thermochemistry in GAUSSIAN http://www.gaussian.com/g_whitepap/thermo.htm
Minnesota Database Collection Experimental and Calculated results http://t1.chem.umn.edu/misc/database_group/database_therm_bh/
The Benchmark Energy & Geometry Database (BEGDB) collects results of highly accurate QM calculations of molecular structures, energies and properties. http://www.begdb.com

NIST LINKS

NIST Chemistry Webbook

Chemical Informatics Research Group

Chemical Sciences Division

Material Measurement Laboratory

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