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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 cation)

2009091E

CCSD=FULL/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -163.4242619     -163.8174353     0.3931734     0.0000000 163.8174353
cm-1   1385.7     2018.2     -632.5      
eV -4447.000 0.172 -4446.829 -4457.699 0.250 -4457.449 10.699 -0.078 10.620 0.000 4457.699
A scaling factor of 0.9416 was used for the vibrational zero-point energy (VZPE).