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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP2/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.1885864     -75.6219480     0.4333616     0.0000000 75.6219480
cm-1   626.0     874.2     -248.2      
eV -2045.985 0.078 -2045.908 -2057.778 0.108 -2057.669 11.792 -0.031 11.762 0.000 2057.778
A scaling factor of 0.9631 was used for the vibrational zero-point energy (VZPE).