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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

B2PLYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.5512486     -299.8395372     0.2882886     0.0000000 299.8395372
cm-1   394.6     343.1     51.5      
eV -8151.204 0.049 -8151.155 -8159.049 0.043 -8159.006 7.845 0.006 7.851 0.000 8159.049
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).