NIST Computational Chemistry Comparison and Benchmark Database - SRD 101

Metadata Updated: April 14, 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 files linked to this record are a subset of the experimental data present in the CCCBDB.

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 April 14, 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 April 14, 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 7b0c4dfc-df01-4479-867b-9bc6f0f90e30
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 2016-10-01
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 f915d3c8ec349e641b8894c0c4e2b29579256787
Source Schema Version 1.1
Category Reference data

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