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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 -340.4712735     -340.8287062     0.3574327     0.0000000 340.8287062
cm-1   2889.8     2850.9     38.9      
eV -9264.695 0.358 -9264.336 -9274.421 0.353 -9274.067 9.726 0.005 9.731 0.000 9274.421
A scaling factor of 0.9935 was used for the vibrational zero-point energy (VZPE).