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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

CID/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6086466     -341.9545353     0.3458886     0.0000000 341.9545353
cm-1   2852.7     2788.3     64.4      
eV -9295.644 0.354 -9295.290 -9305.056 0.346 -9304.710 9.412 0.008 9.420 0.000 9305.056
A scaling factor of 0.9237 was used for the vibrational zero-point energy (VZPE).