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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP2=FULL/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.3012314     -74.6675845     0.3663531     0.0000000 74.6675845
cm-1   587.6     883.4     -295.9      
eV -2021.839 0.073 -2021.766 -2031.808 0.110 -2031.699 9.969 -0.037 9.932 0.000 2031.808
A scaling factor of 0.8889 was used for the vibrational zero-point energy (VZPE).