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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

MP2=FULL/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.7330174     -342.0819028     0.3488855     0.0000000 342.0819028
cm-1   2912.3     2854.8     57.5      
eV -9299.028 0.361 -9298.667 -9308.522 0.354 -9308.168 9.494 0.007 9.501 0.000 9308.522
A scaling factor of 0.9471 was used for the vibrational zero-point energy (VZPE).