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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

mPW1PW91/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -131.3929137     -131.7188929     0.3259792     0.0000000 131.7188929
cm-1   8433.6     8601.9     -168.3      
eV -3575.383 1.046 -3574.337 -3584.253 1.067 -3583.187 8.870 -0.021 8.849 0.000 3584.253
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).