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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

MP2=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.0072778     -299.2855946     0.2783168     0.0000000 299.2855946
cm-1   395.8     352.7     43.1      
eV -8136.402 0.049 -8136.353 -8143.975 0.044 -8143.931 7.573 0.005 7.579 0.000 8143.975
A scaling factor of 0.9422 was used for the vibrational zero-point energy (VZPE).