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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

PBEPBE/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -198.7771771     -199.3208040     0.5436269     0.0000000 199.3208040
cm-1   560.3     500.3     59.9      
eV -5409.002 0.069 -5408.933 -5423.795 0.062 -5423.733 14.793 0.007 14.800 0.000 5423.795
A scaling factor of 0.9863 was used for the vibrational zero-point energy (VZPE).