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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 -10.4971194     -10.9145960     0.4174766     0.0000000 10.9145960
cm-1   665.2     870.2     -205.0      
eV -285.641 0.082 -285.559 -297.001 0.108 -296.893 11.360 -0.025 11.335 0.000 297.001
A scaling factor of 0.9494 was used for the vibrational zero-point energy (VZPE).