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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 B97D3/Def2TZVPP
  Neutral Anion Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total
Hartrees -114.4874472     -114.4492296     -0.0382176    
cm-1   5588.1     4789.3     798.8  
eV -3115.362 0.693 -3114.669 -3114.322 0.594 -3113.728 -1.040 0.099 -0.941
A scaling factor of 0.9863 was used for the vibrational zero-point energy (VZPE).