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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 (Gallium monofluoride cation)

2009091E

PBEPBE/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2021.9216060     -2022.2920603     0.3704544     0.0000000 2022.2920603
cm-1   317.4     307.7     9.6      
eV -55019.285 0.039 -55019.246 -55029.366 0.038 -55029.327 10.081 0.001 10.082 0.000 55029.366
A scaling factor of 0.9862 was used for the vibrational zero-point energy (VZPE).