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

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