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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

PBEPBEultrafine/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -279.5198914     -279.9805800     0.4606886     0.0000000 279.9805800
cm-1   2794.2     2635.0     159.2      
eV -7606.123 0.346 -7605.777 -7618.659 0.327 -7618.332 12.536 0.020 12.556 0.000 7618.659
A scaling factor of 0.9835 was used for the vibrational zero-point energy (VZPE).