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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

BLYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1553795     -342.5132296     0.3578501     0.0000000 342.5132296
cm-1   2828.3     2817.3     11.0      
eV -9310.521 0.351 -9310.171 -9320.259 0.349 -9319.910 9.738 0.001 9.739 0.000 9320.259
A scaling factor of 0.997 was used for the vibrational zero-point energy (VZPE).