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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

QCISD/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3216401     -75.7309113     0.4092712     0.0000000 75.7309113
cm-1   645.1     881.9     -236.8      
eV -2049.606 0.080 -2049.526 -2060.743 0.109 -2060.634 11.137 -0.029 11.107 0.000 2060.743
A scaling factor of 0.9474 was used for the vibrational zero-point energy (VZPE).