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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

PBEPBE/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.9830898     -342.3488666     0.3657768     0.0000000 342.3488666
cm-1   2807.5     2810.1     -2.6      
eV -9305.833 0.348 -9305.485 -9315.786 0.348 -9315.438 9.953 -0.000 9.953 0.000 9315.786
A scaling factor of 0.9879 was used for the vibrational zero-point energy (VZPE).