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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

LSDA/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.5334443     -74.9880169     0.4545727     0.0000000 74.9880169
cm-1   575.3     933.6     -358.3      
eV -2028.158 0.071 -2028.087 -2040.528 0.116 -2040.412 12.370 -0.044 12.325 0.000 2040.528
A scaling factor of 0.982 was used for the vibrational zero-point energy (VZPE).