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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

wB97X-D/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -353.6247948     -354.0786256     0.4538308     0.0000000 354.0786256
cm-1   2574.1     2248.1     326.0      
eV -9622.620 0.319 -9622.301 -9634.969 0.279 -9634.691 12.349 0.040 12.390 0.000 9634.969
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).