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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

CCD/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6934423     -342.0494366     0.3559943     0.0000000 342.0494366
cm-1   2808.9     2789.2     19.7      
eV -9297.951 0.348 -9297.603 -9307.639 0.346 -9307.293 9.687 0.002 9.690 0.000 9307.639
A scaling factor of 0.9337 was used for the vibrational zero-point energy (VZPE).