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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 N2 (Nitrogen diatomic)

2009091E

HSEh1PBE/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 -108.8413550     -109.4156476     0.5742926     0.0000000 109.4156476
cm-1   1131.8     1182.8     -51.0      
eV -2961.724 0.140 -2961.584 -2977.351 0.147 -2977.205 15.627 -0.006 15.621 0.000 2977.351
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).