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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 HN3 (hydrogen azide)

2009091E

B3LYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -164.3903825     -164.7822815     0.3918990     -164.3891850 0.3930964
cm-1   4063.8     4516.1     -452.4      
eV -4473.290 0.504 -4472.786 -4483.954 0.560 -4483.394 10.664 -0.056 10.608 -4473.257 10.697
A scaling factor of 0.9603 was used for the vibrational zero-point energy (VZPE).
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