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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

BLYP/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -340.3749511     -340.7373247     0.3623736     0.0000000 340.7373247
cm-1   2656.6     2657.3     -0.7      
eV -9262.073 0.329 -9261.744 -9271.934 0.329 -9271.605 9.861 -0.000 9.861 0.000 9271.934
A scaling factor of 0.9945 was used for the vibrational zero-point energy (VZPE).