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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

CCSD(T)/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6987219     -342.0565354     0.3578135     -341.6986988 0.3578366
cm-1   2900.3     2878.2     22.1      
eV -9298.095 0.360 -9297.735 -9307.832 0.357 -9307.475 9.737 0.003 9.739 -9298.094 9.737
A scaling factor of 0.9748 was used for the vibrational zero-point energy (VZPE).