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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B97D3/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -340.3902303     -340.7584717     0.3682414     0.0000000 340.7584717
cm-1   2691.8     2683.8     8.0      
eV -9262.489 0.334 -9262.155 -9272.510 0.333 -9272.177 10.020 0.001 10.021 0.000 9272.510
A scaling factor of 0.983 was used for the vibrational zero-point energy (VZPE).