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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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Calculated Ionization Energy for for O2 (Oxygen diatomic)

2009091E

TPSSh/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -149.0034985     -149.4880228     0.4845243     0.0000000 149.4880228
cm-1   690.2     663.6     26.6      
eV -4054.591 0.086 -4054.506 -4067.776 0.082 -4067.694 13.185 0.003 13.188 0.000 4067.776
A scaling factor of 0.9688 was used for the vibrational zero-point energy (VZPE).