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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

HF/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.5297145     -341.8721520     0.3424375     -341.5296862 0.3424658
cm-1   2882.2     2823.9     58.2      
eV -9293.496 0.357 -9293.139 -9302.814 0.350 -9302.464 9.318 0.007 9.325 -9293.495 9.319
A scaling factor of 0.908 was used for the vibrational zero-point energy (VZPE).