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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

HF/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 -75.1026225     -75.3841252     0.2815027     0.0000000 75.3841252
cm-1   662.2     868.0     -205.8      
eV -2043.646 0.082 -2043.564 -2051.306 0.108 -2051.199 7.660 -0.026 7.635 0.000 2051.306
A scaling factor of 0.9055 was used for the vibrational zero-point energy (VZPE).