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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

HF/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 -75.0950191     -75.3829976     0.2879786     -74.9712674 0.4117302
cm-1   670.7     870.9     -200.1      
eV -2043.439 0.083 -2043.356 -2051.276 0.108 -2051.168 7.836 -0.025 7.811 -2040.072 11.204
A scaling factor of 0.9042 was used for the vibrational zero-point energy (VZPE).