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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 PN (Phosphorus mononitride)

2009091E

MP2/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -395.0053427     -395.4575718     0.4522291     0.0000000 395.4575718
cm-1   752.9     560.0     192.9      
eV -10748.642 0.093 -10748.549 -10760.948 0.069 -10760.878 12.306 0.024 12.330 0.000 10760.948
A scaling factor of 0.9503 was used for the vibrational zero-point energy (VZPE).