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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B3LYP/CEP-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -7.3114821     -7.6760270     0.3645450     0.0000000 7.6760270
cm-1   2831.7     2803.4     28.3      
eV -198.956 0.351 -198.604 -208.875 0.348 -208.528 9.920 0.004 9.923 0.000 208.875
A scaling factor of 0.9657 was used for the vibrational zero-point energy (VZPE).