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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

B3LYP/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -99.8648458     -100.4459308     0.5810850     0.0000000 100.4459308
cm-1   1331.6     1840.3     -508.7      
eV -2717.461 0.165 -2717.296 -2733.273 0.228 -2733.045 15.812 -0.063 15.749 0.000 2733.273
A scaling factor of 0.9612 was used for the vibrational zero-point energy (VZPE).