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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

CID/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -197.3306884     -197.8885357     0.5578473     0.0000000 197.8885357
cm-1   540.0     498.3     41.6      
eV -5369.641 0.067 -5369.574 -5384.821 0.062 -5384.759 15.180 0.005 15.185 0.000 5384.821
A scaling factor of 0.9305 was used for the vibrational zero-point energy (VZPE).