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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

BLYP/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4812756     -75.8865395     0.4052640     0.0000000 75.8865395
cm-1   627.6     908.8     -281.2      
eV -2053.950 0.078 -2053.872 -2064.978 0.113 -2064.865 11.028 -0.035 10.993 0.000 2064.978
A scaling factor of 0.9947 was used for the vibrational zero-point energy (VZPE).