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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

MP2/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.0675608     -299.3453058     0.2777450     0.0000000 299.3453058
cm-1   365.7     313.0     52.7      
eV -8138.042 0.045 -8137.997 -8145.600 0.039 -8145.561 7.558 0.007 7.564 0.000 8145.600
A scaling factor of 0.9479 was used for the vibrational zero-point energy (VZPE).