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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 (Fluorine diatomic)

2009091E

MP3=FULL/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -198.6193066     -199.1909095     0.5716028     0.0000000 199.1909095
cm-1   590.3     470.5     119.8      
eV -5404.706 0.073 -5404.633 -5420.260 0.058 -5420.202 15.554 0.015 15.569 0.000 5420.260
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).