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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 -342.1437456     -342.5076898     0.3639442     0.0000000 342.5076898
cm-1   2853.5     2820.5     33.0      
eV -9310.205 0.354 -9309.851 -9320.108 0.350 -9319.759 9.903 0.004 9.908 0.000 9320.108
A scaling factor of 0.9608 was used for the vibrational zero-point energy (VZPE).