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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

HF/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.1154412     -75.4014504     0.2860092     -74.9908733 0.4105771
cm-1   664.2     866.5     -202.2      
eV -2043.995 0.082 -2043.913 -2051.778 0.107 -2051.670 7.783 -0.025 7.758 -2040.605 11.172
A scaling factor of 0.9101 was used for the vibrational zero-point energy (VZPE).