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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 (Formyl radical)

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/6-311G*
  Neutral Anion Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total
Hartrees -113.5862570     -113.5558391     -0.0304180    
cm-1   2758.0     1855.1     902.9  
eV -3090.839 0.342 -3090.497 -3090.012 0.230 -3089.782 -0.828 0.112 -0.716
A scaling factor of 0.9503 was used for the vibrational zero-point energy (VZPE).