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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

HF/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.5448811     -341.8877364     0.3428553     0.0000000 341.8877364
cm-1   2859.6     2818.6     41.0      
eV -9293.909 0.355 -9293.554 -9303.238 0.349 -9302.889 9.330 0.005 9.335 0.000 9303.238
A scaling factor of 0.9046 was used for the vibrational zero-point energy (VZPE).