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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B3LYP/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1621245     -342.5272134     0.3650889     0.0000000 342.5272134
cm-1   2824.3     2811.2     13.0      
eV -9310.705 0.350 -9310.355 -9320.639 0.349 -9320.291 9.935 0.002 9.936 0.000 9320.639
A scaling factor of 0.9704 was used for the vibrational zero-point energy (VZPE).