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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B97D3/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1539524     -342.5164325     0.3624801     0.0000000 342.5164325
cm-1   2846.5     2815.6     30.9      
eV -9310.483 0.353 -9310.130 -9320.346 0.349 -9319.997 9.864 0.004 9.867 0.000 9320.346
A scaling factor of 0.9856 was used for the vibrational zero-point energy (VZPE).