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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 NF (nitrogen fluoride)

2009091E

B3LYP/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -154.0409139     -154.5017375     0.4608236     0.0000000 154.5017375
cm-1   765.3     549.2     216.1      
eV -4191.666 0.095 -4191.572 -4204.206 0.068 -4204.138 12.540 0.027 12.566 0.000 4204.206
A scaling factor of 0.9654 was used for the vibrational zero-point energy (VZPE).
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