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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 anion)

2009091E

QCISD(T)/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -99.6885942     -100.2543346     0.5657404     0.0000000 100.2543346
cm-1   1431.1     1954.3     -523.2      
eV -2712.665 0.177 -2712.487 -2728.059 0.242 -2727.817 15.395 -0.065 15.330 0.000 2728.059
A scaling factor of 0.9628 was used for the vibrational zero-point energy (VZPE).