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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CID/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.7979681     -75.1774851     0.3795170     0.0000000 75.1774851
cm-1   575.9     893.9     -318.0      
eV -2035.356 0.071 -2035.285 -2045.683 0.111 -2045.573 10.327 -0.039 10.288 0.000 2045.683
A scaling factor of 0.9305 was used for the vibrational zero-point energy (VZPE).