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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 (Formaldehyde)

2009091E

B97D3/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -114.0891813     -114.4819219     0.3927406     0.0000000 114.4819219
cm-1   5045.9     5583.5     -537.6      
eV -3104.525 0.626 -3103.899 -3115.212 0.692 -3114.519 10.687 -0.067 10.620 0.000 3115.212
A scaling factor of 0.986 was used for the vibrational zero-point energy (VZPE).