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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

MP4/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6955697     -342.0544035     0.3588338     0.0000000 342.0544035
cm-1   2900.7     2882.9     17.8      
eV -9298.009 0.360 -9297.650 -9307.774 0.357 -9307.416 9.764 0.002 9.767 0.000 9307.774
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).