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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

G2

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -198.7374850     -199.3239570     0.5864720     0.0000000 199.3239570
cm-1   769.1     622.5     146.6      
eV -5407.922 0.095 -5407.827 -5423.881 0.077 -5423.804 15.959 0.018 15.977 0.000 5423.881
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).