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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

QCISD(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 -75.3161965     -75.7361275     0.4199310     0.0000000 75.7361275
cm-1   642.0     878.7     -236.8      
eV -2049.458 0.080 -2049.378 -2060.885 0.109 -2060.776 11.427 -0.029 11.398 0.000 2060.885
A scaling factor of 0.9778 was used for the vibrational zero-point energy (VZPE).