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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

HF/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.4633138     -341.8129690     0.3496553     0.0000000 341.8129690
cm-1   2742.1     2691.0     51.1      
eV -9291.689 0.340 -9291.349 -9301.204 0.334 -9300.870 9.515 0.006 9.521 0.000 9301.204
A scaling factor of 0.9004 was used for the vibrational zero-point energy (VZPE).