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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

HF/CEP-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -10.3343729     -10.6168912     0.2825183     0.0000000 10.6168912
cm-1   673.6     867.6     -194.0      
eV -281.213 0.084 -281.129 -288.900 0.108 -288.793 7.688 -0.024 7.664 0.000 288.900
A scaling factor of 0.898 was used for the vibrational zero-point energy (VZPE).