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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

HSEh1PBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.5311633     -299.8228389     0.2916756     0.0000000 299.8228389
cm-1   397.5     343.7     53.8      
eV -8150.657 0.049 -8150.608 -8158.594 0.043 -8158.552 7.937 0.007 7.944 0.000 8158.594
A scaling factor of 0.9611 was used for the vibrational zero-point energy (VZPE).