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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

BLYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4804048     -75.8795023     0.3990976     0.0000000 75.8795023
cm-1   625.5     912.4     -286.8      
eV -2053.926 0.078 -2053.849 -2064.786 0.113 -2064.673 10.860 -0.036 10.824 0.000 2064.786
A scaling factor of 0.9919 was used for the vibrational zero-point energy (VZPE).