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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

LSDA/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 -352.0297432     -352.4747870     0.4450438     0.0000000 352.4747870
cm-1   2607.5     2252.0     355.5      
eV -9579.216 0.323 -9578.893 -9591.327 0.279 -9591.048 12.110 0.044 12.154 0.000 9591.327
A scaling factor of 0.984 was used for the vibrational zero-point energy (VZPE).