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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B97D3/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1619565     -342.5252502     0.3632937     0.0000000 342.5252502
cm-1   2854.2     2830.2     24.0      
eV -9310.700 0.354 -9310.346 -9320.586 0.351 -9320.235 9.886 0.003 9.889 0.000 9320.586
A scaling factor of 0.987 was used for the vibrational zero-point energy (VZPE).