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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

TPSSh/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1716877     -342.5393161     0.3676284     0.0000000 342.5393161
cm-1   2861.3     2844.0     17.3      
eV -9310.965 0.355 -9310.610 -9320.969 0.353 -9320.616 10.004 0.002 10.006 0.000 9320.969
A scaling factor of 0.9683 was used for the vibrational zero-point energy (VZPE).