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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

M06-2X/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -340.4433937     -340.8049869     0.3615932     0.0000000 340.8049869
cm-1   2861.7     2810.4     51.4      
eV -9263.936 0.355 -9263.581 -9273.775 0.348 -9273.427 9.839 0.006 9.846 0.000 9273.775
A scaling factor of 0.9472 was used for the vibrational zero-point energy (VZPE).