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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

MP4/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -339.8357837     -340.1849659     0.3491822     0.0000000 340.1849659
cm-1   2626.3     2635.0     -8.7      
eV -9247.402 0.326 -9247.076 -9256.904 0.327 -9256.577 9.502 -0.001 9.501 0.000 9256.904
A scaling factor of 0.9698 was used for the vibrational zero-point energy (VZPE).