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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCSD=FULL/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4048412     -75.8207346     0.4158934     0.0000000 75.8207346
cm-1   699.2     952.1     -252.9      
eV -2051.870 0.087 -2051.783 -2063.187 0.118 -2063.069 11.317 -0.031 11.286 0.000 2063.187
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).