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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

B3PW91/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.5499105     -299.8477154     0.2978049     0.0000000 299.8477154
cm-1   368.7     333.0     35.7      
eV -8151.168 0.046 -8151.122 -8159.271 0.041 -8159.230 8.104 0.004 8.108 0.000 8159.271
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).