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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

MP2/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6327040     -341.9846436     0.3519396     0.0000000 341.9846436
cm-1   2934.4     2899.3     35.1      
eV -9296.299 0.364 -9295.935 -9305.875 0.359 -9305.516 9.577 0.004 9.581 0.000 9305.875
A scaling factor of 0.9479 was used for the vibrational zero-point energy (VZPE).