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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP2/CEP-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -10.4159024     -10.8327840     0.4168815     0.0000000 10.8327840
cm-1   630.3     861.6     -231.3      
eV -283.431 0.078 -283.353 -294.775 0.107 -294.668 11.344 -0.029 11.315 0.000 294.775
A scaling factor of 0.9663 was used for the vibrational zero-point energy (VZPE).