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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B97D3/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1316913     -342.4949781     0.3632867     0.0000000 342.4949781
cm-1   2878.2     2833.2     45.0      
eV -9309.877 0.357 -9309.520 -9319.762 0.351 -9319.411 9.886 0.006 9.891 0.000 9319.762
A scaling factor of 0.9828 was used for the vibrational zero-point energy (VZPE).