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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

mPW1PW91/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -340.3858166     -340.7605654     0.3747488     0.0000000 340.7605654
cm-1   2674.9     2663.9     11.0      
eV -9262.369 0.332 -9262.037 -9272.567 0.330 -9272.236 10.197 0.001 10.199 0.000 9272.567
A scaling factor of 0.9546 was used for the vibrational zero-point energy (VZPE).