VizieR

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VizieR

  
J/ApJ/820/117
  Energies & IR intensities of amide polymers (Forstel+, 2016)
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2016ApJ...820..117F
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Post annotation 		  
1.J/ApJ/820/117/table3Calculated minimum energy structures and energies of the molecules under discussion (74 rows)
2.J/ApJ/820/117/table4Geometries underlying the calculated energies shown in table 3 (772 rows)
3.J/ApJ/820/117/table5Calculated infrared band positions and intensities of the molecules under discussion (1860 rows)

Simple ConstraintList Of Constraints
 
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Column  Constraint Explain   (UCD)
  (ALL)recno  Record number assigned by the VizieR team. Should Not be used for identification. (meta.record)
   (ALL)Mol (char) Molecular identifier (meta.id;meta.main)
  (1)f_Mol (char) [e] e: Geometry optimization by MP2/cc-pVTZ (meta.code)
  (1)Mass   [30/103] Molecular mass (in u) (phys.atmol)
  (1)UB3LYP   [-394/-114.1] B3LYP/cc-pVTZ energy with zero-point energy correction in hartree (Note 1)   (phys.atmol)
  (1)ZPE   [0.023/0.091] Zero-point energy by B3LYP/cc-pVTZ in hartree (Note 1)   (phys.atmol)
  (1)CCSD(T)   [-393.4/-113.9] CCSD(T)/cc-pVTZ energy (Note 1)   (phys.atmol)
  (1)CCSD(T)/CBS   [-393.6/-113.9] CCSD(T)/CBS energy (Note 1)   (phys.atmol)
  (1)IP1 eV [0/10.8] Relative ionization potential by CCSD(T)/cc-pVTZ with B3LYP/cc-pVTZ zero-point energy correction (arith.factor;phys.energy;phys.atmol.ionization)
  (1)IP2 eV [0/10.9] Relative ionization potential by CCSD(T)/CBS with B3LYP/cc-pVTZ zero-point energy correction (arith.factor;phys.energy;phys.atmol.ionization)
  (2)Atom (char) [CHNO] Atom identifier (phys.atmol.ionStage)

ALL cols		    
 (i)indexed column
  (2)X 0.1nm [-3.66/3.57] The X value in Angstroms (phys.atmol)
  (2)Y 0.1nm [-2.79/2.83] The Y value in Angstroms (phys.atmol)
  (2)Z 0.1nm [-3.25/3.25] The Z value in Angstroms (phys.atmol)
  (3)NMode (char) Normal mode (ν1 to ν30) (phys.atmol)
  (3)Freq cm-1 [23.3/3718.5] Frequency (em.freq)
  (3)IRInt   [0/27947.5] Infrared intensity (spect.line.intensity)

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 (i)indexed column
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