This web site was developed by Thomas C. Allison at the National Institute of Standards and Technology. If you have comments, criticisms, or suggestions for improvements for this web site, please contact him.
Much of the content in this web site is based on the work of Lane C. Sander and Stephen A. Wise in NIST Special Publication 922: Polycyclic Aromatic Hydrocarbon Structure Index (pdf).
Thermochemistry data and 3d structures were developed for the publication "First Principles Prediction of Enthalpies of Formation for Polycyclic Aromatic Hydrocarbons and Derivatives," Thomas C. Allison and Donald R. Burgess Jr., J. Phys. Chem. A, 119, 46, 11329-11365 (DOI: 10.1021/acs.jpca.5b07908).