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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

QCISD/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -297.2714919     -297.5467441     0.2752521     0.0000000 297.5467441
cm-1   395.9     370.5     25.4      
eV -8089.169 0.049 -8089.120 -8096.659 0.046 -8096.613 7.490 0.003 7.493 0.000 8096.659
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).