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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

BLYP/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1390041     -342.4949273     0.3559232     0.0000000 342.4949273
cm-1   2817.2     2797.9     19.3      
eV -9310.076 0.349 -9309.726 -9319.761 0.347 -9319.414 9.685 0.002 9.688 0.000 9319.761
A scaling factor of 1.0016 was used for the vibrational zero-point energy (VZPE).