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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

mPW1PW91/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.6237554     -299.9121427     0.2883873     0.0000000 299.9121427
cm-1   398.9     354.1     44.8      
eV -8153.177 0.049 -8153.128 -8161.024 0.044 -8160.981 7.847 0.006 7.853 0.000 8161.024
A scaling factor of 0.9483 was used for the vibrational zero-point energy (VZPE).