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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

MP2/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6308477     -341.9874488     0.3566011     0.0000000 341.9874488
cm-1   2916.3     2888.6     27.7      
eV -9296.248 0.362 -9295.887 -9305.952 0.358 -9305.594 9.704 0.003 9.707 0.000 9305.952
A scaling factor of 0.959 was used for the vibrational zero-point energy (VZPE).