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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

MP2=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6336441     -341.9867247     0.3530805     0.0000000 341.9867247
cm-1   2926.4     2897.5     28.9      
eV -9296.324 0.363 -9295.961 -9305.932 0.359 -9305.573 9.608 0.004 9.611 0.000 9305.932
A scaling factor of 0.9504 was used for the vibrational zero-point energy (VZPE).