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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

MP2/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -7.1286136     -7.4809489     0.3523353     0.0000000 7.4809489
cm-1   2790.1     2768.9     21.2      
eV -193.979 0.346 -193.634 -203.567 0.343 -203.224 9.588 0.003 9.590 0.000 203.567
A scaling factor of 0.9631 was used for the vibrational zero-point energy (VZPE).