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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

MP2/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -298.9124440     -299.1964303     0.2839863     0.0000000 299.1964303
cm-1   372.4     339.3     33.1      
eV -8133.821 0.046 -8133.775 -8141.549 0.042 -8141.507 7.728 0.004 7.732 0.000 8141.549
A scaling factor of 0.9568 was used for the vibrational zero-point energy (VZPE).