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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

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 -342.1609126     -342.5243716     0.3634590     0.0000000 342.5243716
cm-1   2829.6     2807.9     21.6      
eV -9310.672 0.351 -9310.321 -9320.562 0.348 -9320.214 9.890 0.003 9.893 0.000 9320.562
A scaling factor of 0.97 was used for the vibrational zero-point energy (VZPE).