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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

HF/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.5178226     -341.8604452     0.3426226     0.0000000 341.8604452
cm-1   2891.6     2839.4     52.3      
eV -9293.173 0.359 -9292.814 -9302.496 0.352 -9302.144 9.323 0.006 9.330 0.000 9302.496
A scaling factor of 0.9055 was used for the vibrational zero-point energy (VZPE).