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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B3LYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1400876     -342.5042134     0.3641258     -342.1400789 0.3641345
cm-1   2890.9     2834.1     56.9      
eV -9310.105 0.358 -9309.747 -9320.014 0.351 -9319.662 9.908 0.007 9.915 -9310.105 9.909
A scaling factor of 0.9603 was used for the vibrational zero-point energy (VZPE).