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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

CCD/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 -352.9926891     -353.4370518     0.4443627     0.0000000 353.4370518
cm-1   2662.5     2362.3     300.2      
eV -9605.420 0.330 -9605.089 -9617.511 0.293 -9617.218 12.092 0.037 12.129 0.000 9617.511
A scaling factor of 0.9472 was used for the vibrational zero-point energy (VZPE).