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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

QCISD/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6362640     -341.9820499     0.3457859     0.0000000 341.9820499
cm-1   2835.3     2774.5     60.9      
eV -9296.396 0.352 -9296.044 -9305.805 0.344 -9305.461 9.409 0.008 9.417 0.000 9305.805
A scaling factor of 0.9574 was used for the vibrational zero-point energy (VZPE).