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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

QCISD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.0291413     -299.3113744     0.2822331     0.0000000 299.3113744
cm-1   387.2     349.4     37.8      
eV -8136.997 0.048 -8136.949 -8144.677 0.043 -8144.633 7.680 0.005 7.685 0.000 8144.677
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).