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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+ (O-protonated nitric oxide)

2009091E

HF/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.4432295     -129.8038221     0.3605926     0.0000000 129.8038221
cm-1   3027.3     3032.5     -5.2      
eV -3522.329 0.375 -3521.954 -3532.142 0.376 -3531.766 9.812 -0.001 9.812 0.000 3532.142
A scaling factor of 0.9026 was used for the vibrational zero-point energy (VZPE).