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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B3PW91/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1064994     -342.4742155     0.3677162     0.0000000 342.4742155
cm-1   2834.2     2811.9     22.3      
eV -9309.191 0.351 -9308.840 -9319.197 0.349 -9318.849 10.006 0.003 10.009 0.000 9319.197
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).