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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

HF/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.5313760     -341.8743090     0.3429331     0.0000000 341.8743090
cm-1   2872.8     2827.6     45.2      
eV -9293.541 0.356 -9293.185 -9302.873 0.351 -9302.522 9.332 0.006 9.337 0.000 9302.873
A scaling factor of 0.9106 was used for the vibrational zero-point energy (VZPE).