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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

QCISD/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6604202     -342.0074687     0.3470485     0.0000000 342.0074687
cm-1   2919.7     2871.9     47.8      
eV -9297.053 0.362 -9296.691 -9306.497 0.356 -9306.140 9.444 0.006 9.450 0.000 9306.497
A scaling factor of 0.9541 was used for the vibrational zero-point energy (VZPE).