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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

QCISD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6559724     -342.0059173     0.3499449     0.0000000 342.0059173
cm-1   2879.8     2846.9     32.9      
eV -9296.932 0.357 -9296.575 -9306.454 0.353 -9306.101 9.522 0.004 9.527 0.000 9306.454
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).