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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

BLYP/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4925167     -75.8995621     0.4070455     0.0000000 75.8995621
cm-1   631.4     909.3     -277.9      
eV -2054.256 0.078 -2054.178 -2065.332 0.113 -2065.219 11.076 -0.034 11.042 0.000 2065.332
A scaling factor of 0.9961 was used for the vibrational zero-point energy (VZPE).