return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

MP2/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.0628164     -299.3468632     0.2840467     0.0000000 299.3468632
cm-1   390.2     331.9     58.3      
eV -8137.913 0.048 -8137.865 -8145.642 0.041 -8145.601 7.729 0.007 7.737 0.000 8145.642
A scaling factor of 0.959 was used for the vibrational zero-point energy (VZPE).