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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

wB97X-D/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.6873437     -299.9692533     0.2819097     0.0000000 299.9692533
cm-1   394.7     335.1     59.6      
eV -8154.907 0.049 -8154.858 -8162.578 0.042 -8162.537 7.671 0.007 7.679 0.000 8162.578
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).