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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

wB97X-D/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -297.9985547     -298.2714274     0.2728727     0.0000000 298.2714274
cm-1   427.7     384.6     43.1      
eV -8108.953 0.053 -8108.900 -8116.378 0.048 -8116.331 7.425 0.005 7.431 0.000 8116.378
A scaling factor of 0.9478 was used for the vibrational zero-point energy (VZPE).