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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 (Chlorine dioxide anion)

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at B2PLYP=FULL/TZVP
  Neutral Anion Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total
Hartrees -610.2502151     -610.3231003     0.0728852    
cm-1   1086.3     886.2     200.1  
eV -16605.753 0.135 -16605.618 -16607.736 0.110 -16607.626 1.983 0.025 2.008
A scaling factor of 0.9542 was used for the vibrational zero-point energy (VZPE).