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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

mPW1PW91/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -395.6546432     -396.0879972     0.4333540     0.0000000 396.0879972
cm-1   662.8     685.9     -23.0      
eV -10766.310 0.082 -10766.228 -10778.103 0.085 -10778.017 11.792 -0.003 11.789 0.000 10778.103
A scaling factor of 0.9592 was used for the vibrational zero-point energy (VZPE).