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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

mPW1PW91/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -297.9337717     -298.2216368     0.2878651     0.0000000 298.2216368
cm-1   391.3     357.5     33.8      
eV -8107.190 0.049 -8107.142 -8115.023 0.044 -8114.979 7.833 0.004 7.837 0.000 8115.023
A scaling factor of 0.9546 was used for the vibrational zero-point energy (VZPE).