Diatomics

D_{oo h}

• N₂
• O₂ (¹Σ)
• O₂ (³Π)
• F₂
• Cl₂

  C_{oo v}

• CN^-
• OH^-
• CO
• NO⁺
• HF
• SH^-
• CS
• HCl
• OCl^-
• FCl

D_{oo h}

• N₂

  Energy-LDA = -0.63875082
  ATOMS Cartesian
    N    0.000000     0.000000    0.000000
    N    1.098382     0.000000    0.000000
  END
  

• O₂ (¹Σ)

  Energy-LDA = -0.34161299
  ATOMS Cartesian
    O    0.000000     0.000000    0.000000 
    O    1.219470     0.000000    0.000000
  END
  

• O₂ (³Π)

  Energy-LDA = -0.38029780 (Unrest.)
  ATOMS Cartesian
    O    0.000000     0.000000    0.000000
    O    1.218488     0.000000    0.000000
  END
  

• F₂

  Energy-LDA = -0.14411551
  ATOMS Cartesian
    F    0.000000     0.000000    0.000000 
    F    1.407650     0.000000    0.000000
  END
  

• Cl₂

  Energy-LDA = -0.13015648
  ATOMS Cartesian
    Cl   0.000000     0.000000    0.000000 
    Cl   2.031700     0.000000    0.000000
  END
  

  ---

  C_{oo v}

• CN^-

  Energy-LDA = -0.63978581
  ATOMS Cartesian
    C    0.000000     0.000000    0.000000
    N    1.180810     0.000000    0.000000
  END
  

• OH^-

  Energy-LDA = -0.33921432
  ATOMS Cartesian
    H    0.000000     0.000000    0.000000 
    O    0.978333     0.000000    0.000000
  END
  

• CO

  Energy-LDA = -0.57258490
  ATOMS Cartesian
    C    0.000000     0.000000    0.000000
    O    1.130797     0.000000    0.000000
  END
  

• NO⁺

  Energy-LDA = -0.11218079
  ATOMS Cartesian
    N    0.000000     0.000000    0.000000
    O    1.062911     0.000000    0.000000
  END
  

• HF

  Energy-LDA = -0.29977172
  ATOMS Cartesian
    H    0.000000     0.000000    0.000000 
    F    0.949819     0.000000    0.000000
  END
  

• SH^-

  Energy-LDA = -0.29998633
  ATOMS Cartesian
    H    0.000000     0.000000    0.000000
    S    1.370508     0.000000    0.000000
  END
  

• CS

  Energy-LDA = -0.37993910
  ATOMS Cartesian
    C    0.000000     0.000000    0.000000
    S    1.548447     0.000000    0.000000
  END
  

• HCl

  Energy-LDA = -0.22548574
  ATOMS Cartesian
    H    0.000000     0.000000    0.000000
    Cl   1.304188     0.000000    0.000000
  END
  

• OCl^-

  Energy-LDA = -0.28852688
  ATOMS Cartesian
    Cl   0.000000     0.000000    0.000000 
    O    1.727928     0.000000    0.000000
  END
  

• FCl

  Energy-LDA = -0.15922161
  ATOMS Cartesian
    F    0.000000     0.000000    0.000000
    Cl   1.667792     0.000000    0.000000
  END