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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 (hydrogen azide)

2009091E

MP2=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -163.9631557     -164.3685319     0.4053761     0.0000000 164.3685319
cm-1   4679.6     4485.1     194.4      
eV -4461.664 0.580 -4461.084 -4472.695 0.556 -4472.139 11.031 0.024 11.055 0.000 4472.695
A scaling factor of 0.9504 was used for the vibrational zero-point energy (VZPE).