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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

HF/CEP-121G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -30.8371527     -31.2934934     0.4563407     0.0000000 31.2934934
cm-1   1105.8     887.2     218.6      
eV -839.122 0.137 -838.984 -851.539 0.110 -851.429 12.418 0.027 12.445 0.000 851.539
A scaling factor of 0.9034 was used for the vibrational zero-point energy (VZPE).