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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

QCISD/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6947045     -342.0511945     0.3564900     0.0000000 342.0511945
cm-1   2863.4     2839.8     23.5      
eV -9297.986 0.355 -9297.631 -9307.686 0.352 -9307.334 9.701 0.003 9.704 0.000 9307.686
A scaling factor of 0.9555 was used for the vibrational zero-point energy (VZPE).