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 |
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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