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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

CCSD(T)/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.0024352     -299.2816020     0.2791668     -299.0013796 0.2802224
cm-1   406.0     362.5     43.5      
eV -8136.270 0.050 -8136.220 -8143.867 0.045 -8143.822 7.597 0.005 7.602 -8136.241 7.625
A scaling factor of 0.9621 was used for the vibrational zero-point energy (VZPE).