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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP2/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.7814931     -75.2209358     0.4394427     0.0000000 75.2209358
cm-1   585.9     886.5     -300.5      
eV -2034.908 0.073 -2034.835 -2046.866 0.110 -2046.756 11.958 -0.037 11.921 0.000 2046.866
A scaling factor of 0.9513 was used for the vibrational zero-point energy (VZPE).