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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 -75.0626122     -75.3491143     0.2865021     0.0000000 75.3491143
cm-1   615.9     836.4     -220.4      
eV -2042.558 0.076 -2042.481 -2050.354 0.104 -2050.250 7.796 -0.027 7.769 0.000 2050.354
A scaling factor of 0.9029 was used for the vibrational zero-point energy (VZPE).