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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 NH4 (Ammonium radical)

2009091E

PBEPBE/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 -56.8471027     -57.0223437     0.1752410     0.0000000 57.0223437
cm-1   10523.7     8928.5     1595.2      
eV -1546.888 1.305 -1545.584 -1551.657 1.107 -1550.550 4.769 0.198 4.966 0.000 1551.657
A scaling factor of 0.9935 was used for the vibrational zero-point energy (VZPE).