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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

LSDA/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -298.4714513     -298.7768552     0.3054039     0.0000000 298.7768552
cm-1   410.0     367.2     42.9      
eV -8121.821 0.051 -8121.770 -8130.132 0.046 -8130.086 8.310 0.005 8.316 0.000 8130.132
A scaling factor of 0.9813 was used for the vibrational zero-point energy (VZPE).