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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 -342.1222150     -342.4787125     0.3564975     0.0000000 342.4787125
cm-1   2838.7     2807.5     31.1      
eV -9309.619 0.352 -9309.267 -9319.320 0.348 -9318.972 9.701 0.004 9.705 0.000 9319.320
A scaling factor of 0.9923 was used for the vibrational zero-point energy (VZPE).