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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B3LYP/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1634698     -342.5285060     0.3650362     0.0000000 342.5285060
cm-1   2863.8     2815.8     48.0      
eV -9310.742 0.355 -9310.386 -9320.675 0.349 -9320.326 9.933 0.006 9.939 0.000 9320.675
A scaling factor of 0.9663 was used for the vibrational zero-point energy (VZPE).