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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 anion)

2009091E

MP2=FULL/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -149.3755777     -149.7980197     0.4224420     0.0000000 149.7980197
cm-1   98.7     436.3     -337.6      
eV -4064.716 0.012 -4064.704 -4076.211 0.054 -4076.157 11.495 -0.042 11.453 0.000 4076.211
A scaling factor of 0.9501 was used for the vibrational zero-point energy (VZPE).