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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B97D3/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1573661     -342.5204151     0.3630490     0.0000000 342.5204151
cm-1   2869.4     2827.3     42.1      
eV -9310.575 0.356 -9310.220 -9320.454 0.351 -9320.104 9.879 0.005 9.884 0.000 9320.454
A scaling factor of 0.9857 was used for the vibrational zero-point energy (VZPE).