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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

mPW1PW91/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.6305897     -299.9249513     0.2943615     0.0000000 299.9249513
cm-1   383.2     327.8     55.5      
eV -8153.363 0.048 -8153.315 -8161.373 0.041 -8161.332 8.010 0.007 8.017 0.000 8161.373
A scaling factor of 0.9518 was used for the vibrational zero-point energy (VZPE).