Versions of the database libraries

Library of Computed Spectra

  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

Library of Laboratory Measured Spectra

  Version Description Date Species
3.00 Version 3.00 of the library of laboratory-measured spectra adds the neutral spectra of eight nitrogen containing PAHs (PANHs) from the acridine family (see Mattioda et. al 2017), ranging in size from C₁₃H₉N to C₂₁H₁₃N. Furthermore, this update corrects an issue concerning the duplication of A-values between the cation and anion counterparts of members of the dibenzopolyacene family (see Mattioda et. al 2014). 04/16/2020 84
2.00 Preliminary version 11/13/2013 75
1.00 October 27 2009 version, added missing laboratory spectrum 10/27/2009 60

Library of Laboratory Measured Cluster Spectra

  Version Description Date Species
  1.00 Version 1.00 of the cluster database contains a series of spectra for each of the molecules naphthalene, anthracene, phenanthrene, pyrene, chrysene, perylene, and benzo[ghi]perylene measured with matrix isolation in solid argon ice at 5K. Each spectrum of a series is measured at a distinct concentration of PAH molecules embedded in the argon ice. Clustering effects due to increasing concentration of PAHs are therefore readily apparent in each series. 06/ 6/2020 70

Library of Computed Cluster Spectra

  Version Description Date Species
  1.00 Theoretical cluster database This version contains data of neutral PAH clusters for pyrene, coronene, ovalene, tribenzoperopyrene from Ricca, Bauschlicher, & Allamandola 2013, ApJ 776,31. Please refer to this article for details on the theoretical methods, clusters' conformations, energetics, binding energies per carbon, shifts in band positions with clustering. 06/11/2021 1030

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