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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

HF/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -297.1365086     -297.4158090     0.2793004     -297.1356957 0.2801133
cm-1   398.5     361.1     37.4      
eV -8085.496 0.049 -8085.446 -8093.096 0.045 -8093.051 7.600 0.005 7.605 -8085.473 7.622
A scaling factor of 0.9056 was used for the vibrational zero-point energy (VZPE).