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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B3LYP/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1664366     -342.5309958     0.3645592     0.0000000 342.5309958
cm-1   2834.4     2814.4     20.0      
eV -9310.822 0.351 -9310.471 -9320.742 0.349 -9320.393 9.920 0.002 9.923 0.000 9320.742
A scaling factor of 0.9654 was used for the vibrational zero-point energy (VZPE).