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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 nitride cation)

2009091E

B3LYP/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -395.6478746     -396.0806438     0.4327692     0.0000000 396.0806438
cm-1   642.1     663.6     -21.5      
eV -10766.126 0.080 -10766.047 -10777.902 0.082 -10777.820 11.776 -0.003 11.774 0.000 10777.902
A scaling factor of 0.97 was used for the vibrational zero-point energy (VZPE).