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Versions of the theoretical and experimental databases

Theoretical Database

  Version Description Date Species
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 3139
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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700 species present in version 2.00 of the theoretical database (Oct 29, 2013)