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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

BLYP/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1445091     -342.5028020     0.3582929     0.0000000 342.5028020
cm-1   2846.2     2800.7     45.6      
eV -9310.226 0.353 -9309.873 -9319.975 0.347 -9319.628 9.750 0.006 9.755 0.000 9319.975
A scaling factor of 0.9975 was used for the vibrational zero-point energy (VZPE).