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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

wB97X-D/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.6307089     -299.9156942     0.2849854     0.0000000 299.9156942
cm-1   383.0     328.1     54.9      
eV -8153.366 0.047 -8153.319 -8161.121 0.041 -8161.080 7.755 0.007 7.762 0.000 8161.121
A scaling factor of 0.9526 was used for the vibrational zero-point energy (VZPE).