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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 NO3- (nitrate anion)

2009091E

HF/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -278.1115773     -278.6513905     0.5398132     0.0000000 278.6513905
cm-1   2506.8     2679.3     -172.5      
eV -7567.801 0.311 -7567.490 -7582.490 0.332 -7582.158 14.689 -0.021 14.668 0.000 7582.490
A scaling factor of 0.9029 was used for the vibrational zero-point energy (VZPE).