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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

PBE1PBE/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -113.9894343     -114.3778458     0.3884115     0.0000000 114.3778458
cm-1   5083.2     5629.4     -546.2      
eV -3101.810 0.630 -3101.180 -3112.379 0.698 -3111.682 10.569 -0.068 10.501 0.000 3112.379
A scaling factor of 0.957 was used for the vibrational zero-point energy (VZPE).