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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

QCISD/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3140734     -75.7217088     0.4076354     0.0000000 75.7217088
cm-1   647.9     875.7     -227.8      
eV -2049.400 0.080 -2049.320 -2060.492 0.109 -2060.384 11.092 -0.028 11.064 0.000 2060.492
A scaling factor of 0.9541 was used for the vibrational zero-point energy (VZPE).