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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

QCISD(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 -299.0029144     -299.2820471     0.2791327     0.0000000 299.2820471
cm-1   404.0     360.7     43.3      
eV -8136.283 0.050 -8136.233 -8143.879 0.045 -8143.834 7.596 0.005 7.601 0.000 8143.879
A scaling factor of 0.9593 was used for the vibrational zero-point energy (VZPE).