Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Skip to content

NIST Polycyclic Aromatic Hydrocarbon Structure Index - SRD 204

Metadata Updated: July 29, 2022

This website was designed to serve two purposes: 1) serve as a modern replacement for the original web site serving the content of NIST Special Publication 922: Polycyclic Aromatic Hydrocarbon Structure Index 2) serve thermochemical data derived in the publication 'First Principles Prediction of Enthalpies of Formation for Polycyclic Aromatic Hydrocarbons and Derivatives,' Thomas C. Allison and Donald R. Burgess Jr., manuscript in preparation. Using procedures fully described in the publication referenced above, the enthalpy of formation has been derived and is available on this website in the temperature range 0 - 6000 K. These data are computed from the results of an energy-extrapolated B3LYP/cc-pVDZ optimization and frequency calculation. The enthalpy of formation is computed within the ideal gas, rigid rotor, harmonic oscillator approximation, and an empirical correction based on a chemical group scheme is applied. Please see the literature citation for details.

Access & Use Information

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

Downloads & Resources

References

http://pah.nist.gov/pdf/sp922.pdf
https://dx.doi.org/10.1021/acs.jpca.5b07908

Dates

Metadata Created Date March 11, 2021
Metadata Updated Date July 29, 2022

Metadata Source

Harvested from NIST

Additional Metadata

Resource Type Dataset
Metadata Created Date March 11, 2021
Metadata Updated Date July 29, 2022
Publisher National Institute of Standards and Technology
Maintainer
Identifier FF429BC1787A8B3EE0431A570681E858233
Language en
Data Last Modified 2014-09-01
Category Chemistry: Thermochemical properties, Standards: Reference data, Chemistry: Molecular characterization
Public Access Level public
Bureau Code 006:55
Metadata Context https://project-open-data.cio.gov/v1.1/schema/data.json
Schema Version https://project-open-data.cio.gov/v1.1/schema
Catalog Describedby https://project-open-data.cio.gov/v1.1/schema/catalog.json
Harvest Object Id daa748c7-ff8d-4631-a94b-e8981f592183
Harvest Source Id 74e175d9-66b3-4323-ac98-e2a90eeb93c0
Harvest Source Title NIST
Homepage URL http://pah.nist.gov/
License https://www.nist.gov/open/license
Program Code 006:052
Related Documents http://pah.nist.gov/pdf/sp922.pdf, https://dx.doi.org/10.1021/acs.jpca.5b07908
Source Datajson Identifier True
Source Hash 7c711c1bce0e7799a0b68286b61384fedb65d64c
Source Schema Version 1.1

Didn't find what you're looking for? Suggest a dataset here.