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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

B1B95/cc-pV(T+d)Z

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.7098289     -299.9943764     0.2845475     0.0000000 299.9943764
cm-1   393.5     344.9     48.7      
eV -8155.519 0.049 -8155.470 -8163.262 0.043 -8163.219 7.743 0.006 7.749 0.000 8163.262
A scaling factor of 0.9573 was used for the vibrational zero-point energy (VZPE).