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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

HF/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.5443403     -341.8870856     0.3427453     -341.5443290 0.3427566
cm-1   2879.9     2833.2     46.7      
eV -9293.894 0.357 -9293.537 -9303.221 0.351 -9302.869 9.327 0.006 9.332 -9293.894 9.327
A scaling factor of 0.9101 was used for the vibrational zero-point energy (VZPE).