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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 NF3- (Nitrogen trifluoride anion)

2009091E

B1B95/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -353.5803571     -354.0126932     0.4323361     0.0000000 354.0126932
cm-1   2615.5     2294.2     321.4      
eV -9621.411 0.324 -9621.087 -9633.175 0.284 -9632.891 11.764 0.040 11.804 0.000 9633.175
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).