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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCSD(T)/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3156741     -75.7347511     0.4190770     0.0000000 75.7347511
cm-1   638.7     873.0     -234.3      
eV -2049.444 0.079 -2049.365 -2060.847 0.108 -2060.739 11.404 -0.029 11.375 0.000 2060.847
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).