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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

M06-2X/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.5875089     -299.8777757     0.2902668     0.0000000 299.8777757
cm-1   415.7     361.3     54.4      
eV -8152.191 0.052 -8152.139 -8160.089 0.045 -8160.044 7.899 0.007 7.905 0.000 8160.089
A scaling factor of 0.947 was used for the vibrational zero-point energy (VZPE).