VizieR

CfA VizieR . ADAC VizieR . Cambridge (UK) VizieR . IUCAA VizieR . INASAN VizieR .

VizieR

  
J/ApJ/820/117
  Energies & IR intensities of amide polymers (Forstel+, 2016)
ReadMe+ftp
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)

Simple ConstraintList Of Constraints
 
Query by Constraints constraints help applied on Columns (Output Order: + - )
ShowSortColumn  Constraint Explain   (UCD)
  recno  Record number assigned by the VizieR team. Should Not be used for identification. (meta.record)
  Mol (char) Molecular identifier (meta.id;meta.main)
  f_Mol (char) [e] e: Geometry optimization by MP2/cc-pVTZ (meta.code)
  Mass   [30/103] Molecular mass (in u) (phys.atmol)
  UB3LYP   [-394/-114.1] B3LYP/cc-pVTZ energy with zero-point energy correction in hartree (Note 1)   (phys.atmol)
  ZPE   [0.023/0.091] Zero-point energy by B3LYP/cc-pVTZ in hartree (Note 1)   (phys.atmol)
  CCSD(T)   [-393.4/-113.9] CCSD(T)/cc-pVTZ energy (Note 1)   (phys.atmol)
  CCSD(T)/CBS   [-393.6/-113.9] CCSD(T)/CBS energy (Note 1)   (phys.atmol)
  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)
  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)

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