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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

CCD/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -339.8377695     -340.1860895     0.3483200     0.0000000 340.1860895
cm-1   2622.4     2626.6     -4.1      
eV -9247.456 0.325 -9247.131 -9256.934 0.326 -9256.609 9.478 -0.001 9.478 0.000 9256.934
A scaling factor of 0.9723 was used for the vibrational zero-point energy (VZPE).