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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 monofluorine anion)

2009091E

MP2/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -153.6131945     -154.0536110     0.4404165     -153.5956846 0.4579264
cm-1   779.0     562.0     217.0      
eV -4180.028 0.097 -4179.931 -4192.012 0.070 -4191.942 11.984 0.027 12.011 -4179.551 12.461
A scaling factor of 0.943 was used for the vibrational zero-point energy (VZPE).