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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

B3LYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.7278552     -300.0236890     0.2958338     0.0000000 300.0236890
cm-1   395.2     342.1     53.1      
eV -8156.010 0.049 -8155.961 -8164.060 0.042 -8164.017 8.050 0.007 8.057 0.000 8164.060
A scaling factor of 0.9666 was used for the vibrational zero-point energy (VZPE).