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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

MP3=FULL/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 -299.0104647     -299.2967024     0.2862377     0.0000000 299.2967024
cm-1   383.1     327.7     55.5      
eV -8136.489 0.048 -8136.441 -8144.277 0.041 -8144.237 7.789 0.007 7.796 0.000 8144.277
A scaling factor of 0.9316 was used for the vibrational zero-point energy (VZPE).