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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

QCISD(T)/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3562391     -75.7880472     0.4318081     0.0000000 75.7880472
cm-1   643.4     882.1     -238.6      
eV -2050.548 0.080 -2050.468 -2062.298 0.109 -2062.188 11.750 -0.030 11.721 0.000 2062.298
A scaling factor of 0.9668 was used for the vibrational zero-point energy (VZPE).