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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

HF/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.1063841     -75.3936864     0.2873023     0.0000000 75.3936864
cm-1   670.6     868.2     -197.6      
eV -2043.749 0.083 -2043.666 -2051.567 0.108 -2051.459 7.818 -0.024 7.793 0.000 2051.567
A scaling factor of 0.9085 was used for the vibrational zero-point energy (VZPE).