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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

MP2=FULL/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -297.2760139     -297.5503569     0.2743430     0.0000000 297.5503569
cm-1   396.4     368.3     28.1      
eV -8089.292 0.049 -8089.243 -8096.757 0.046 -8096.711 7.465 0.003 7.469 0.000 8096.757
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).