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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 NH2OH+ (Hydroxylamine cation)

2009091E

QCISD/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -131.0534063     -131.3729917     0.3195854     0.0000000 131.3729917
cm-1   8306.0     8502.2     -196.2      
eV -3566.145 1.030 -3565.115 -3574.841 1.054 -3573.787 8.696 -0.024 8.672 0.000 3574.841
A scaling factor of 0.9414 was used for the vibrational zero-point energy (VZPE).