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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

MP2/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.1366170     -299.4185769     0.2819599     0.0000000 299.4185769
cm-1   388.3     332.9     55.3      
eV -8139.921 0.048 -8139.873 -8147.594 0.041 -8147.553 7.673 0.007 7.679 0.000 8147.594
A scaling factor of 0.9515 was used for the vibrational zero-point energy (VZPE).