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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

B2PLYP=FULLultrafine/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -198.9312869     -199.4994384     0.5681515     0.0000000 199.4994384
cm-1   538.2     509.6     28.6      
eV -5413.196 0.067 -5413.129 -5428.656 0.063 -5428.593 15.460 0.004 15.464 0.000 5428.656
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).