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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

MP2/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -297.3284196     -297.6015477     0.2731281     0.0000000 297.6015477
cm-1   430.3     396.5     33.9      
eV -8090.718 0.053 -8090.664 -8098.150 0.049 -8098.101 7.432 0.004 7.436 0.000 8098.150
A scaling factor of 0.9513 was used for the vibrational zero-point energy (VZPE).