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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

B3LYPultrafine/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.7309738     -300.0282422     0.2972684     0.0000000 300.0282422
cm-1   392.8     333.6     59.2      
eV -8156.095 0.049 -8156.046 -8164.184 0.041 -8164.142 8.089 0.007 8.096 0.000 8164.184
A scaling factor of 0.9675 was used for the vibrational zero-point energy (VZPE).