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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

B3LYPultrafine/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -99.8969315     -100.4900707     0.5931393     0.0000000 100.4900707
cm-1   1444.5     1968.5     -524.0      
eV -2718.334 0.179 -2718.155 -2734.474 0.244 -2734.230 16.140 -0.065 16.075 0.000 2734.474
A scaling factor of 0.9675 was used for the vibrational zero-point energy (VZPE).
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