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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 monofluorine anion)

2009091E

HSEh1PBE/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -153.8446906     -154.2975555     0.4528648     0.0000000 154.2975555
cm-1   784.6     1193.6     -409.0      
eV -4186.327 0.097 -4186.230 -4198.650 0.148 -4198.502 12.323 -0.051 12.272 0.000 4198.650
A scaling factor of 0.951 was used for the vibrational zero-point energy (VZPE).