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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)

2009091E

HF/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -352.2126003     -352.6370120     0.4244117     0.0000000 352.6370120
cm-1   2757.2     2556.5     200.8      
eV -9584.192 0.342 -9583.850 -9595.741 0.317 -9595.424 11.549 0.025 11.574 0.000 9595.741
A scaling factor of 0.9044 was used for the vibrational zero-point energy (VZPE).