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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

HF/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.0941349     -75.3790284     0.2848936     0.0000000 75.3790284
cm-1   669.0     875.7     -206.7      
eV -2043.415 0.083 -2043.332 -2051.168 0.109 -2051.059 7.752 -0.026 7.727 0.000 2051.168
A scaling factor of 0.9026 was used for the vibrational zero-point energy (VZPE).