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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

QCISD(T)=FULL/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -198.7670714     -199.3410710     0.5739996     0.0000000 199.3410710
cm-1   557.7     462.8     94.9      
eV -5408.727 0.069 -5408.658 -5424.346 0.057 -5424.289 15.619 0.012 15.631 0.000 5424.346
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).