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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B3LYP/CEP-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -7.2807053     -7.6517306     0.3710253     0.0000000 7.6517306
cm-1   2667.3     2663.3     4.0      
eV -198.118 0.331 -197.787 -208.214 0.330 -207.884 10.096 0.000 10.097 0.000 208.214
A scaling factor of 0.9684 was used for the vibrational zero-point energy (VZPE).