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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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Electron Affinity calculation details for (Formaldehyde)

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-311G**
  Neutral Anion Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total
Hartrees -114.4880003     -114.4387748     -0.0492256    
cm-1   5616.8     4754.3     862.5  
eV -3115.377 0.696 -3114.681 -3114.037 0.589 -3113.448 -1.339 0.107 -1.233
A scaling factor of 0.9631 was used for the vibrational zero-point energy (VZPE).