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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

QCISD(T)=FULL/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3183285     -75.7387309     0.4204024     0.0000000 75.7387309
cm-1   679.0     924.3     -245.3      
eV -2049.516 0.084 -2049.432 -2060.956 0.115 -2060.841 11.440 -0.030 11.409 0.000 2060.956
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).