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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

QCISD(T)=FULL/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4201590     -75.8570554     0.4368964     0.0000000 75.8570554
cm-1   677.0     925.9     -248.9      
eV -2052.287 0.084 -2052.203 -2064.175 0.115 -2064.061 11.889 -0.031 11.858 0.000 2064.175
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).