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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

MP2/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -297.2707198     -297.5449414     0.2742216     0.0000000 297.5449414
cm-1   397.6     369.3     28.2      
eV -8089.148 0.049 -8089.098 -8096.610 0.046 -8096.564 7.462 0.003 7.465 0.000 8096.610
A scaling factor of 0.9545 was used for the vibrational zero-point energy (VZPE).