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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/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -149.6914864     -150.1209379     0.4294515     0.0000000 150.1209379
cm-1   707.8     693.1     14.7      
eV -4073.312 0.088 -4073.225 -4084.998 0.086 -4084.913 11.686 0.002 11.688 0.000 4084.998
A scaling factor of 0.9529 was used for the vibrational zero-point energy (VZPE).