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Properties

Number of atoms	69
Weight	641.133 amu
Total energy	-1989.433 Hartree
Zero-point energy	323.6749 Kcal/mol
Scaling factor	multiple (3)
Method	UB3LYP
State	2-A
Solo hydrogens	5
Duo hydrogens	12
Trio hydrogens	0
Quartet hydrogens	0
Quintet hydrogens	0
CH2	0
CHx	0

Reference(s)

• Bauschlicher, Jr., C.W., Ricca, A., "Loss of a Câ‚‚Hn Fragment from Pyrene and Circumcoronene", 2014, Theo. Chem. Acc., 133, 1479 doi:10.1007/s00214-014-1479-4

Comment(s)

• # becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
  # int=(grid ultrafine) iop(5/22=1012,5/37=1) guess=check geom=check

History

• v3.20 Sep 12, 2019:
  - comment updated
  
• v3.00 Aug 18, 2017:
  - 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