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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

HSEh1PBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.0334664     -342.4009454     0.3674790     0.0000000 342.4009454
cm-1   2826.4     2827.8     -1.5      
eV -9307.204 0.350 -9306.854 -9317.204 0.351 -9316.853 10.000 -0.000 9.999 0.000 9317.204
A scaling factor of 0.9611 was used for the vibrational zero-point energy (VZPE).