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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 NOH (Hydroxyimidogen)

2009091E

BLYP/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -128.3589562     -128.6524495     0.2934933     0.0000000 128.6524495
cm-1   2495.6     2648.3     -152.6      
eV -3492.825 0.309 -3492.515 -3500.811 0.328 -3500.483 7.986 -0.019 7.967 0.000 3500.811
A scaling factor of 0.9252 was used for the vibrational zero-point energy (VZPE).