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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 HPO (Hydrogen phosphorus oxide)

2009091E

PBE1PBE/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -416.5336107     -416.9059753     0.3723645     0.0000000 416.9059753
cm-1   1808.5     2102.1     -293.5      
eV -11334.456 0.224 -11334.232 -11344.589 0.261 -11344.328 10.133 -0.036 10.096 0.000 11344.589
A scaling factor of 0.9503 was used for the vibrational zero-point energy (VZPE).