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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B3LYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1764402     -342.5411891     0.3647489     -342.1764273 0.3647618
cm-1   2837.4     2823.4     14.0      
eV -9311.094 0.352 -9310.743 -9321.020 0.350 -9320.670 9.925 0.002 9.927 -9311.094 9.926
A scaling factor of 0.9666 was used for the vibrational zero-point energy (VZPE).