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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

CISD/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -99.7416370     -100.3218019     0.5801649     0.0000000 100.3218019
cm-1   1470.9     1963.6     -492.8      
eV -2714.108 0.182 -2713.926 -2729.895 0.243 -2729.652 15.787 -0.061 15.726 0.000 2729.895
A scaling factor of 0.9218 was used for the vibrational zero-point energy (VZPE).