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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 NF (nitrogen fluoride)

2009091E

B3LYPultrafine/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 -154.0440230     -154.5021834     0.4581604     0.0000000 154.5021834
cm-1   765.6     553.6     212.0      
eV -4191.751 0.095 -4191.656 -4204.218 0.069 -4204.150 12.467 0.026 12.493 0.000 4204.218
A scaling factor of 0.9675 was used for the vibrational zero-point energy (VZPE).