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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B97D3/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4483461     -75.7967543     0.3484082     0.0000000 75.7967543
cm-1   636.6     657.8     -21.2      
eV -2053.054 0.079 -2052.975 -2062.535 0.082 -2062.453 9.481 -0.003 9.478 0.000 2062.535
A scaling factor of 0.9804 was used for the vibrational zero-point energy (VZPE).