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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

wB97X-D/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1180346     -342.4818658     0.3638312     0.0000000 342.4818658
cm-1   2842.7     2819.0     23.7      
eV -9309.505 0.352 -9309.153 -9319.406 0.350 -9319.056 9.900 0.003 9.903 0.000 9319.406
A scaling factor of 0.9526 was used for the vibrational zero-point energy (VZPE).