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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

MP2/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6616259     -342.0199641     0.3583381     0.0000000 342.0199641
cm-1   2918.8     2899.0     19.8      
eV -9297.086 0.362 -9296.724 -9306.837 0.359 -9306.477 9.751 0.002 9.753 0.000 9306.837
A scaling factor of 0.9515 was used for the vibrational zero-point energy (VZPE).