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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

mPW1PW91/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1655790     -342.5334576     0.3678786     0.0000000 342.5334576
cm-1   2835.5     2830.3     5.2      
eV -9310.799 0.352 -9310.447 -9320.809 0.351 -9320.458 10.010 0.001 10.011 0.000 9320.809
A scaling factor of 0.9592 was used for the vibrational zero-point energy (VZPE).