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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP2=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 -75.3769927     -75.8291036     0.4521109     0.0000000 75.8291036
cm-1   680.2     908.7     -228.5      
eV -2051.112 0.084 -2051.028 -2063.415 0.113 -2063.302 12.303 -0.028 12.274 0.000 2063.415
A scaling factor of 0.9571 was used for the vibrational zero-point energy (VZPE).