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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 N3+ (azide cation)

2009091E

CCSD(T)=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -163.5284836     -163.9296923     0.4012087     0.0000000 163.9296923
cm-1   1408.5     2015.8     -607.4      
eV -4449.836 0.175 -4449.662 -4460.754 0.250 -4460.504 10.917 -0.075 10.842 0.000 4460.754
A scaling factor of 0.958 was used for the vibrational zero-point energy (VZPE).