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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 (Phosphorus mononitride)

2009091E

BLYP/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -395.6300410     -396.0530899     0.4230489     0.0000000 396.0530899
cm-1   643.7     654.9     -11.2      
eV -10765.641 0.080 -10765.561 -10777.153 0.081 -10777.071 11.512 -0.001 11.510 0.000 10777.153
A scaling factor of 0.9945 was used for the vibrational zero-point energy (VZPE).