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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

mPW1PW91/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -198.9085421     -199.4834405     0.5748984     0.0000000 199.4834405
cm-1   604.9     508.9     96.0      
eV -5412.577 0.075 -5412.502 -5428.220 0.063 -5428.157 15.644 0.012 15.656 0.000 5428.220
A scaling factor of 0.9583 was used for the vibrational zero-point energy (VZPE).