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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

BLYP/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1226917     -342.4810214     0.3583297     0.0000000 342.4810214
cm-1   2843.7     2811.8     31.9      
eV -9309.632 0.353 -9309.279 -9319.383 0.349 -9319.034 9.751 0.004 9.755 0.000 9319.383
A scaling factor of 0.9947 was used for the vibrational zero-point energy (VZPE).