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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

mPW1PW91/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.6847469     -299.9764282     0.2916812     0.0000000 299.9764282
cm-1   397.6     343.0     54.7      
eV -8154.837 0.049 -8154.787 -8162.774 0.043 -8162.731 7.937 0.007 7.944 0.000 8162.774
A scaling factor of 0.9592 was used for the vibrational zero-point energy (VZPE).