Accuracy

oxygen (singlet)   1027 Oxygen (Singlet)

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    #  Species Formula
  1017 IsopropylureaC4H10N2O
  1018 5-Amino-3,4-dimethylisoxazoleC5H8N2O
  1019 (1-Methylpropyl) ureaC5H12N2O
  1020 N,N-diethylureaC5H12N2O
  1021 TetramethylureaC5H12N2O
  1022 CEB (Torsion angle) (Geo)C13H12N2O
  1023 1D88_B3P (Torsion angle) (Geo)C14H14N2O
  1024 4-Amino-2(1H)-pyrimidinoneC4H5N3O
  1025 2ME_B3P (Torsion angle) (Geo)C22H26N4O
  1026 Oxygen, triplet state (Geo)O2
  1027 Oxygen (Singlet) O2
  1028 Oxygen (Triplet)O2
  1029 Hydrogen peroxide (Geo)H2O2
  1030 Hydrogen peroxideH2O2
  1031 LiOH.H2OH3LiO2
  1032 LiOH.H2O (Geo)H3LiO2
  1033 Li(+)(H2O)2H4LiO2
  1034 Li(+)(H2O)2 (Geo)H4LiO2
  1035 Lithium peroxideLi2O2
  1036 Lithium hydroxide dimerH2Li2O2
  1037 Beryllium di-hydroxideH2BeO2


ΔHf: 22.0 kcal/mol,     REF: G. Herzberg, "Molecular Spectra and Molecular Structure I. Spectra of Diatomic Molecules," 2nd ed, Van Nostrand, New York, N.Y., 1950.
  
 PM7
Oxygen (Singlet)
 H=22.0 HR=GH1950
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.13425345 +1    0.0000000 +0    0.0000000 +0     1     0     0