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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

M06-2X/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 -75.4663764     -75.8493911     0.3830147     0.0000000 75.8493911
cm-1   662.3     911.8     -249.5      
eV -2053.545 0.082 -2053.462 -2063.967 0.113 -2063.854 10.422 -0.031 10.391 0.000 2063.967
A scaling factor of 0.9524 was used for the vibrational zero-point energy (VZPE).