NIST Computational Chemistry Comparison and Benchmark Database - SRD 101

Metadata Updated: January 18, 2017

The NIST Computational Chemistry Comparison and Benchmark Database is a collection of experimental and ab initio thermochemical properties for a selected set of gas-phase molecules. The goals are to provide a benchmark set of experimental data for the evaluation of ab initio computational methods and allow the comparison between different ab initio computational methods for the prediction of gas-phase thermochemical properties. The data here is a subset of just the experimental data present in the CCCBDB and none of the computed data.

Access & Use Information

Public: This dataset is intended for public access and use. License: See this page for license information.

Downloads & Resources

References

http://cccbdb.nist.gov/cccbdbindex.asp
http://cccbdb.nist.gov/glossary.asp
http://www.nist.gov/srd/srd_data/srd101_cccbdb_table_relationships.docx
http://www.nist.gov/srd/srd_data/srd101_cccbdb_exp_description.xlsx
http://www.nist.gov/srd/srd_data/srd101_cccbdb_Database_Diagram.jpg

Dates

Metadata Created Date January 29, 2016
Metadata Updated Date January 18, 2017

Metadata Source

Harvested from Commerce Non Spatial Data.json Harvest Source

Additional Metadata

Resource Type Dataset
Metadata Created Date January 29, 2016
Metadata Updated Date January 18, 2017
Publisher National Institute of Standards and Technology
Unique Identifier FDB59097465D5200E043065706813E54101
Maintainer
Russell Johnson
Maintainer Email
Public Access Level public
Bureau Code 006:55
Metadata Context https://project-open-data.cio.gov/v1.1/schema/catalog.jsonld
Schema Version https://project-open-data.cio.gov/v1.1/schema
Catalog Describedby https://project-open-data.cio.gov/v1.1/schema/catalog.json
Data Dictionary http://www.nist.gov/srd/srd_data/srd101_data_dictionary.pdf
Data Dictionary Type application/pdf
Harvest Object Id 35d8b585-a843-4592-94be-186fca532be0
Harvest Source Id 0836a94a-b3c8-4190-a145-bddc06458b2c
Harvest Source Title Commerce Non Spatial Data.json Harvest Source
Homepage URL http://cccbdb.nist.gov/
Language en
License https://www.nist.gov/open/license.cfm
Data Last Modified 2013-08-01
Program Code 006:052
Related Documents http://cccbdb.nist.gov/cccbdbindex.asp, http://cccbdb.nist.gov/glossary.asp, http://www.nist.gov/srd/srd_data/srd101_cccbdb_table_relationships.docx, http://www.nist.gov/srd/srd_data/srd101_cccbdb_exp_description.xlsx, http://www.nist.gov/srd/srd_data/srd101_cccbdb_Database_Diagram.jpg
Source Datajson Identifier True
Source Hash b7595ca30a3b40d8085309d4d2f48f69a9953a26
Source Schema Version 1.1

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