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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

CISD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6097949     -341.9555807     0.3457858     0.0000000 341.9555807
cm-1   2852.0     2782.7     69.3      
eV -9295.675 0.354 -9295.322 -9305.085 0.345 -9304.740 9.409 0.009 9.418 0.000 9305.085
A scaling factor of 0.9258 was used for the vibrational zero-point energy (VZPE).