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Electron Affinity calculation details for O2 (Oxygen diatomic)

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 3Σg
2 1 yes D*H 1Δg

State 1 (3Σg)

Jump to S2C1
Energy calculated at PBEPBE/STO-3G
  Neutral Anion Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total
Hartrees -148.1521462     -147.8989458     -0.2532004    
cm-1   732.6     632.1     100.6  
eV -4031.425 0.091 -4031.334 -4024.535 0.078 -4024.457 -6.890 0.012 -6.877
A scaling factor of 0.9136 was used for the vibrational zero-point energy (VZPE).

State 2 (1Δg)

Jump to S1C1
Energy calculated at PBEPBE/STO-3G
  Neutral Anion Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total
Hartrees -148.1521462     -147.8989458     -0.2532004    
cm-1   732.6     632.1     100.6  
eV -4031.425 0.091 -4031.334 -4024.535 0.078 -4024.457 -6.890 0.012 -6.877
A scaling factor of 0.9136 was used for the vibrational zero-point energy (VZPE).