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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 -298.9996494     -299.2775071     0.2778577     -298.9988229 0.2786842
cm-1   398.2     355.4     42.8      
eV -8136.194 0.049 -8136.145 -8143.755 0.044 -8143.711 7.561 0.005 7.566 -8136.172 7.583
A scaling factor of 0.943 was used for the vibrational zero-point energy (VZPE).