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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

QCISD(TQ)=FULL/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 -75.3829973     -75.8127700     0.4297728     0.0000000 75.8127700
cm-1   682.5     944.5     -262.0      
eV -2051.276 0.085 -2051.191 -2062.970 0.117 -2062.853 11.695 -0.032 11.662 0.000 2062.970
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).