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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

M06-2X/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -297.9390135     -298.2223862     0.2833727     0.0000000 298.2223862
cm-1   443.1     404.5     38.6      
eV -8107.333 0.055 -8107.278 -8115.044 0.050 -8114.994 7.711 0.005 7.716 0.000 8115.044
A scaling factor of 0.9472 was used for the vibrational zero-point energy (VZPE).