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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

B97D3/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.6470681     -299.9212115     0.2741435     0.0000000 299.9212115
cm-1   388.4     315.6     72.8      
eV -8153.811 0.048 -8153.763 -8161.271 0.039 -8161.232 7.460 0.009 7.469 0.000 8161.271
A scaling factor of 0.987 was used for the vibrational zero-point energy (VZPE).