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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

LSDA/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -195.3174273     -195.7288336     0.4114063     0.0000000 195.7288336
cm-1   641.1     626.5     14.6      
eV -5314.857 0.079 -5314.778 -5326.052 0.078 -5325.975 11.195 0.002 11.197 0.000 5326.052
A scaling factor of 0.8955 was used for the vibrational zero-point energy (VZPE).