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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

TPSSh/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1352684     -342.5028967     0.3676282     0.0000000 342.5028967
cm-1   2926.1     2863.0     63.1      
eV -9309.974 0.363 -9309.611 -9319.978 0.355 -9319.623 10.004 0.008 10.011 0.000 9319.978
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).