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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

LSDA/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -149.1025857     -149.5743114     0.4717256     0.0000000 149.5743114
cm-1   981.6     808.5     173.1      
eV -4057.288 0.122 -4057.166 -4070.124 0.100 -4070.024 12.836 0.021 12.858 0.000 4070.124
A scaling factor of 0.9813 was used for the vibrational zero-point energy (VZPE).