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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP2=FULL/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.7844597     -75.2240761     0.4396164     0.0000000 75.2240761
cm-1   583.7     883.8     -300.1      
eV -2034.989 0.072 -2034.916 -2046.951 0.110 -2046.842 11.963 -0.037 11.925 0.000 2046.951
A scaling factor of 0.948 was used for the vibrational zero-point energy (VZPE).