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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 HF (Hydrogen fluoride)

2009091E

B2PLYP=FULL/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -99.2393654     -99.7717451     0.5323797     0.0000000 99.7717451
cm-1   1312.4     1756.3     -443.9      
eV -2700.440 0.163 -2700.278 -2714.927 0.218 -2714.709 14.487 -0.055 14.432 0.000 2714.927
A scaling factor of 0.952 was used for the vibrational zero-point energy (VZPE).