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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

QCISD/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.0098973     -299.2951017     0.2852044     0.0000000 299.2951017
cm-1   378.3     325.0     53.4      
eV -8136.473 0.047 -8136.426 -8144.234 0.040 -8144.194 7.761 0.007 7.767 0.000 8144.234
A scaling factor of 0.9454 was used for the vibrational zero-point energy (VZPE).