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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

wB97X-D/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.6639225     -299.9441895     0.2802670     0.0000000 299.9441895
cm-1   374.5     312.8     61.7      
eV -8154.270 0.046 -8154.224 -8161.896 0.039 -8161.858 7.626 0.008 7.634 0.000 8161.896
A scaling factor of 0.955 was used for the vibrational zero-point energy (VZPE).