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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

LSDA/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.1124185     -341.4995088     0.3870903     0.0000000 341.4995088
cm-1   2644.4     2648.5     -4.2      
eV -9282.141 0.328 -9281.813 -9292.674 0.328 -9292.346 10.533 -0.001 10.533 0.000 9292.674
A scaling factor of 0.9797 was used for the vibrational zero-point energy (VZPE).