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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCD/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.8042617     -75.2081228     0.4038611     0.0000000 75.2081228
cm-1   586.7     917.8     -331.1      
eV -2035.527 0.073 -2035.455 -2046.517 0.114 -2046.403 10.990 -0.041 10.949 0.000 2046.517
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).