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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for F2 (Fluorine diatomic)

2009091E

B1B95/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -198.9153557     -199.4693881     0.5540324     0.0000000 199.4693881
cm-1   613.4     527.3     86.1      
eV -5412.762 0.076 -5412.686 -5427.838 0.065 -5427.773 15.076 0.011 15.087 0.000 5427.838
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).