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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B3LYP/CEP-121G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -7.3161122     -7.6792097     0.3630975     0.0000000 7.6792097
cm-1   2834.3     2796.1     38.3      
eV -199.082 0.351 -198.730 -208.962 0.347 -208.615 9.880 0.005 9.885 0.000 208.962
A scaling factor of 0.9694 was used for the vibrational zero-point energy (VZPE).