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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

BLYP/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.0903124     -342.4516938     0.3613813     0.0000000 342.4516938
cm-1   2679.9     2658.3     21.6      
eV -9308.751 0.332 -9308.419 -9318.584 0.330 -9318.255 9.834 0.003 9.836 0.000 9318.584
A scaling factor of 0.9924 was used for the vibrational zero-point energy (VZPE).