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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 monoxide anion)

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at B1B95/STO-3G
  Neutral Anion Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total
Hartrees -529.3132637     -529.1868492     -0.1264145    
cm-1   398.3     287.1     111.2  
eV -14403.346 0.049 -14403.297 -14399.906 0.036 -14399.871 -3.440 0.014 -3.426
A scaling factor of 0.883 was used for the vibrational zero-point energy (VZPE).