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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

PBEPBE/cc-pV(T+d)Z

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.4915599     -299.7824641     0.2909042     0.0000000 299.7824641
cm-1   391.2     341.4     49.8      
eV -8149.580 0.049 -8149.531 -8157.496 0.042 -8157.453 7.916 0.006 7.922 0.000 8157.496
A scaling factor of 0.9926 was used for the vibrational zero-point energy (VZPE).