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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

QCISD(T)=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3135072     -75.7325346     0.4190274     0.0000000 75.7325346
cm-1   635.6     869.6     -234.0      
eV -2049.385 0.079 -2049.306 -2060.787 0.108 -2060.679 11.402 -0.029 11.373 0.000 2060.787
A scaling factor of 0.959 was used for the vibrational zero-point energy (VZPE).