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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

LSDA/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 -74.9668648     -75.4050955     0.4382307     0.0000000 75.4050955
cm-1   651.9     934.5     -282.6      
eV -2039.952 0.081 -2039.871 -2051.877 0.116 -2051.761 11.925 -0.035 11.890 0.000 2051.877
A scaling factor of 0.984 was used for the vibrational zero-point energy (VZPE).