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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

QCISD/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 -299.1404673     -299.4223374     0.2818701     0.0000000 299.4223374
cm-1   399.4     347.1     52.3      
eV -8140.026 0.050 -8139.977 -8147.696 0.043 -8147.653 7.670 0.006 7.677 0.000 8147.696
A scaling factor of 0.9547 was used for the vibrational zero-point energy (VZPE).