NASA Ames PAH IR Spectroscopic Database

Versions of the theoretical and experimental databases

Theoretical Database

Version	Description	Date	Species
3.20	Version 3.20 adds a large number of totally resonant sextet (TRS) PAHs, denoted as "Clar PAHs" for simplicity, containing armchair edges with a number of carbons ranging from 18 up to 150. The spectra of both neutral and charged (cations and anions) Clar PAHs are added. Version 3.10 (internal) added the PAHs containing only straight edges as described in Ricca et al. (2018), which include even-carbon (neutral and charged) PAHs ranging in size from C₂₂H₁₂ to C₁₄₈H₃₀ and odd-carbon (neutral and charged) PAHs ranging in size from C₃₁H₁₅ to C₁₂₇H₃₁. Version 3.00 introduced multiple scale factors and has the Gaussian options for each run are more fully described. A large number of new species were added, including species with 5- and 7- membered rings, additional oval species, species with bay regions, species with side groups, some acridene species, and the neutral species from Mackie et al. (2015), with 1525 CnHm and 803 fully dehydrogenates species.	09/12/2019	4,233
3.00	Theoretical database This version has multiple scale factors and the Gaussian options for each run are more fully described. A large number of new species have been added, including species with 5- and 7- membered rings, additional oval species, species with bay regions, species with side groups, some acridene species, and the neutral species from Mackie et al. (2015), with 1519 CnHm and 797 fully dehydrogenates species.	08/18/2017	3,139
2.00	Final and complete version 2.00 computational database	10/29/2013	700
1.32	Complete theoretical database	06/ 1/2013	659
1.20	Complete theoretical database	01/13/2011	603
1.11	Complete theoretical database with updated geometries, some minor fixes and 8 duplicates removed.	04/16/2010	575
1.10	Update 2009	10/14/2009	583
1.00	First theoretical pah database	12/ 2/2008	556

Experimental Database

	Version	Description	Date	Species
	2.00	Preliminary version	11/13/2013	75
	1.00	October 27 2009 version, added missing laboratory spectrum	10/27/2009	60

You are kindly asked to consider the following references for citation when using the database:

C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 — BibTeX - RIS
C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 — BibTeX - RIS
Mattioda, A. L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C. W., J., and Allamandola, L. J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, XXX, 201X (in preparation)

4,233 species present in version 3.20 of the theoretical database (Sep 12, 2019)