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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

wB97X-D/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1402489     -342.5032422     0.3629933     0.0000000 342.5032422
cm-1   2805.1     2801.7     3.4      
eV -9310.110 0.348 -9309.762 -9319.987 0.347 -9319.640 9.878 0.000 9.878 0.000 9319.987
A scaling factor of 0.955 was used for the vibrational zero-point energy (VZPE).