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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

QCISD/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -339.8384965     -340.1866156     0.3481191     0.0000000 340.1866156
cm-1   2593.1     2588.2     4.9      
eV -9247.476 0.321 -9247.154 -9256.949 0.321 -9256.628 9.473 0.001 9.473 0.000 9256.949
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).