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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

CCD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6546804     -342.0046022     0.3499219     0.0000000 342.0046022
cm-1   2886.2     2855.5     30.7      
eV -9296.897 0.358 -9296.539 -9306.419 0.354 -9306.064 9.522 0.004 9.526 0.000 9306.419
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).