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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

PBEPBE/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -99.7652673     -100.3354873     0.5702200     0.0000000 100.3354873
cm-1   1409.1     1940.8     -531.7      
eV -2714.751 0.175 -2714.576 -2730.267 0.241 -2730.027 15.516 -0.066 15.451 0.000 2730.267
A scaling factor of 0.9942 was used for the vibrational zero-point energy (VZPE).