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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B3LYP/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 -342.1441548     -342.5094062     0.3652514     0.0000000 342.5094062
cm-1   2860.7     2828.9     31.8      
eV -9310.216 0.355 -9309.861 -9320.155 0.351 -9319.804 9.939 0.004 9.943 0.000 9320.155
A scaling factor of 0.9642 was used for the vibrational zero-point energy (VZPE).