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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B2PLYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.9805241     -342.3372451     0.3567210     0.0000000 342.3372451
cm-1   2926.9     2865.1     61.8      
eV -9305.763 0.363 -9305.400 -9315.470 0.355 -9315.115 9.707 0.008 9.715 0.000 9315.470
A scaling factor of 0.9492 was used for the vibrational zero-point energy (VZPE).