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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B97D3/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4673732     -75.8679216     0.4005484     0.0000000 75.8679216
cm-1   637.9     911.3     -273.5      
eV -2053.572 0.079 -2053.493 -2064.471 0.113 -2064.358 10.899 -0.034 10.866 0.000 2064.471
A scaling factor of 0.986 was used for the vibrational zero-point energy (VZPE).