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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 NO2+ (Nitrogen dioxide cation)

2009091E

HF/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -200.9585108     -201.2835971     0.3250862     0.0000000 201.2835971
cm-1   1829.9     1547.1     282.8      
eV -5468.359 0.227 -5468.132 -5477.205 0.192 -5477.013 8.846 0.035 8.881 0.000 5477.205
A scaling factor of 0.8165 was used for the vibrational zero-point energy (VZPE).