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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
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for for (azide radical)

2009091E

PBEPBEultrafine/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -163.6247501     -164.0361957     0.4114456     0.0000000 164.0361957
cm-1   1611.3     2036.6     -425.3      
eV -4452.456 0.200 -4452.256 -4463.652 0.253 -4463.399 11.196 -0.053 11.143 0.000 4463.652
A scaling factor of 0.9888 was used for the vibrational zero-point energy (VZPE).