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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

QCISD/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6318074     -341.9789647     0.3471573     0.0000000 341.9789647
cm-1   2907.3     2863.1     44.2      
eV -9296.274 0.360 -9295.914 -9305.721 0.355 -9305.366 9.447 0.005 9.452 0.000 9305.721
A scaling factor of 0.9454 was used for the vibrational zero-point energy (VZPE).