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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

HSEh1PBE/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -114.0354748     -114.4298375     0.3943627     0.0000000 114.4298375
cm-1   5279.9     5861.6     -581.6      
eV -3103.063 0.655 -3102.408 -3113.794 0.727 -3113.067 10.731 -0.072 10.659 0.000 3113.794
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).