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Properties

Number of atoms	66
Weight	594.1409 amu
Total energy	-1840.177 Hartree
Zero-point energy	309.6903 Kcal/mol
Scaling factor	multiple (3)
Method	RB3LYP
State	1-A'
Solo hydrogens	5
Duo hydrogens	10
Trio hydrogens	3
Quartet hydrogens	0
Quintet hydrogens	0
CH	0
CH2	0
CH3	0

Reference(s)

• Ricca, A., Roser, J.E., Boersma, C., Peeters, E., Maragkoudakis, A., "Role of PAHs with Edge Defects in Explaining Astronomical Infrared Emission Observations", 2024, ApJ, 968, 128 doi:10.3847/1538-4357/ad4151

Comment(s)

• # b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

History

• v4.00 Jun 27, 2024:
  - added
  

• Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "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
• Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "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, 251, 22, 2020 10.3847/1538-4365/abc2c8 — BibTeX - RIS
• Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS