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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B3PW91/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.0885431     -342.4566732     0.3681301     0.0000000 342.4566732
cm-1   2867.2     2829.0     38.1      
eV -9308.703 0.355 -9308.347 -9318.720 0.351 -9318.369 10.017 0.005 10.022 0.000 9318.720
A scaling factor of 0.9584 was used for the vibrational zero-point energy (VZPE).