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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

LSDA/cc-pV(T+d)Z

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -298.5373194     -298.8460698     0.3087504     0.0000000 298.8460698
cm-1   407.7     355.6     52.1      
eV -8123.614 0.051 -8123.563 -8132.015 0.044 -8131.971 8.402 0.006 8.408 0.000 8132.015
A scaling factor of 0.9899 was used for the vibrational zero-point energy (VZPE).