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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B3LYP/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1734225     -342.5377766     0.3643541     0.0000000 342.5377766
cm-1   2832.2     2824.0     8.1      
eV -9311.012 0.351 -9310.661 -9320.927 0.350 -9320.577 9.915 0.001 9.916 0.000 9320.927
A scaling factor of 0.9626 was used for the vibrational zero-point energy (VZPE).