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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

B3LYP/CEP-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -81.8329584     -82.2920170     0.4590586     0.0000000 82.2920170
cm-1   2456.6     2164.2     292.4      
eV -2226.788 0.305 -2226.483 -2239.280 0.268 -2239.011 12.492 0.036 12.528 0.000 2239.280
A scaling factor of 0.9657 was used for the vibrational zero-point energy (VZPE).