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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCSD(T)/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3538206     -75.7831636     0.4293430     -75.3272598 0.4559038
cm-1   657.3     899.5     -242.2      
eV -2050.482 0.081 -2050.400 -2062.165 0.112 -2062.053 11.683 -0.030 11.653 -2049.759 12.406
A scaling factor of 0.9748 was used for the vibrational zero-point energy (VZPE).