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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

MP2/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6655480     -342.0242682     0.3587202     -341.6655349 0.3587333
cm-1   2899.7     2881.0     18.7      
eV -9297.192 0.360 -9296.833 -9306.954 0.357 -9306.596 9.761 0.002 9.764 -9297.192 9.762
A scaling factor of 0.9495 was used for the vibrational zero-point energy (VZPE).