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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

HF/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -198.1116820     -198.7078219     0.5961399     0.0000000 198.7078219
cm-1   609.6     509.4     100.3      
eV -5390.893 0.076 -5390.817 -5407.115 0.063 -5407.052 16.222 0.012 16.234 0.000 5407.115
A scaling factor of 0.9004 was used for the vibrational zero-point energy (VZPE).