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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP2/CEP-121G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -10.4310026     -10.8567849     0.4257823     0.0000000 10.8567849
cm-1   623.6     862.6     -239.0      
eV -283.842 0.077 -283.765 -295.428 0.107 -295.321 11.586 -0.030 11.556 0.000 295.428
A scaling factor of 0.976 was used for the vibrational zero-point energy (VZPE).