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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

BLYP/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4826692     -75.8804964     0.3978273     0.0000000 75.8804964
cm-1   625.6     907.9     -282.3      
eV -2053.988 0.078 -2053.910 -2064.813 0.113 -2064.701 10.825 -0.035 10.790 0.000 2064.813
A scaling factor of 0.9945 was used for the vibrational zero-point energy (VZPE).