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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

HF/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.5331492     -341.8751093     0.3419601     0.0000000 341.8751093
cm-1   2891.0     2836.7     54.2      
eV -9293.590 0.358 -9293.231 -9302.895 0.352 -9302.543 9.305 0.007 9.312 0.000 9302.895
A scaling factor of 0.9086 was used for the vibrational zero-point energy (VZPE).