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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

QCISD(T)/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6584033     -342.0086874     0.3502841     0.0000000 342.0086874
cm-1   2845.1     2812.3     32.8      
eV -9296.998 0.353 -9296.645 -9306.530 0.349 -9306.181 9.532 0.004 9.536 0.000 9306.530
A scaling factor of 0.9531 was used for the vibrational zero-point energy (VZPE).