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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

HF/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.5403141     -341.8826936     0.3423795     0.0000000 341.8826936
cm-1   2874.0     2827.4     46.6      
eV -9293.785 0.356 -9293.428 -9303.101 0.351 -9302.751 9.317 0.006 9.322 0.000 9303.101
A scaling factor of 0.9064 was used for the vibrational zero-point energy (VZPE).