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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B3LYP/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -340.3974391     -340.7681342     0.3706951     0.0000000 340.7681342
cm-1   2671.2     2667.7     3.5      
eV -9262.685 0.331 -9262.354 -9272.773 0.331 -9272.442 10.087 0.000 10.088 0.000 9272.773
A scaling factor of 0.9649 was used for the vibrational zero-point energy (VZPE).