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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 -342.1188186     -342.4754615     0.3566429     0.0000000 342.4754615
cm-1   2870.2     2819.0     51.2      
eV -9309.526 0.356 -9309.171 -9319.231 0.350 -9318.882 9.705 0.006 9.711 0.000 9319.231
A scaling factor of 0.9919 was used for the vibrational zero-point energy (VZPE).