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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

MP4/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.1509056     -299.4318064     0.2809008     0.0000000 299.4318064
cm-1   396.9     347.9     49.0      
eV -8140.310 0.049 -8140.261 -8147.954 0.043 -8147.911 7.644 0.006 7.650 0.000 8147.954
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).