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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 PH (phosphorus monohydride)

2009091E

B3LYP/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.5323073     -341.9055985     0.3732913     0.0000000 341.9055985
cm-1   1129.0     1128.3     0.6      
eV -9293.567 0.140 -9293.427 -9303.724 0.140 -9303.585 10.158 0.000 10.158 0.000 9303.724
A scaling factor of 0.9626 was used for the vibrational zero-point energy (VZPE).