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Properties

Weight	2786.767 amu
Total energy	-8585.782 Hartree
Zero-point energy	1568.951 Kcal/mol
Scaling factor	multiple (3)
Method	RB3LYP
State	1-AG

Reference(s)

• Ricca, A., Bauschlicher, C.W., Allamandola, L.J., "The Infrared Spectroscopy of Neutral Polycyclic Aromatic Hydrocarbon Clusters", 2013, ApJ, 776, 31 doi:10.1088/0004-637X/776/1/31

Comment(s)

• Ovalene heptamer step
• # b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
  # iop(3/ 24=3)

History

• v1.00 Jun 11, 2021:
  - added
  

• C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "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
• C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "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