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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

TPSSh/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1391698     -342.5073132     0.3681433     0.0000000 342.5073132
cm-1   2893.4     2853.6     39.8      
eV -9310.080 0.359 -9309.722 -9320.098 0.354 -9319.744 10.018 0.005 10.023 0.000 9320.098
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).