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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B3LYPultrafine/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1768843     -342.5418732     0.3649889     0.0000000 342.5418732
cm-1   2848.0     2834.7     13.4      
eV -9311.107 0.353 -9310.753 -9321.038 0.351 -9320.687 9.932 0.002 9.934 0.000 9321.038
A scaling factor of 0.9675 was used for the vibrational zero-point energy (VZPE).