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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

HF/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -298.8607398     -299.1424434     0.2817036     0.0000000 299.1424434
cm-1   394.8     334.2     60.6      
eV -8132.414 0.049 -8132.365 -8140.080 0.041 -8140.038 7.666 0.008 7.673 0.000 8140.080
A scaling factor of 0.9064 was used for the vibrational zero-point energy (VZPE).