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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     0.0000000 299.2775071
cm-1   395.4     352.9     42.5      
eV -8136.194 0.049 -8136.145 -8143.755 0.044 -8143.711 7.561 0.005 7.566 0.000 8143.755
A scaling factor of 0.9365 was used for the vibrational zero-point energy (VZPE).