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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

CCD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6123562     -341.9581780     0.3458218     0.0000000 341.9581780
cm-1   2892.7     2830.4     62.4      
eV -9295.745 0.359 -9295.386 -9305.155 0.351 -9304.804 9.410 0.008 9.418 0.000 9305.155
A scaling factor of 0.9465 was used for the vibrational zero-point energy (VZPE).