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Electron Affinity calculation details for LiO (lithium oxide)

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at HSEh1PBE/cc-pVTZ
  Neutral Anion Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total
Hartrees -82.6189395     -82.6161171     -0.0028224    
cm-1   397.0     449.5     -52.5  
eV -2248.176 0.049 -2248.126 -2248.099 0.056 -2248.043 -0.077 -0.007 -0.083
A scaling factor of 0.9611 was used for the vibrational zero-point energy (VZPE).