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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)/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -198.6423261     -199.2086497     0.5663236     0.0000000 199.2086497
cm-1   514.5     421.9     92.6      
eV -5405.333 0.064 -5405.269 -5420.743 0.052 -5420.691 15.410 0.011 15.422 0.000 5420.743
A scaling factor of 0.9632 was used for the vibrational zero-point energy (VZPE).