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

B2PLYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.4656789     -299.7508090     0.2851302     0.0000000 299.7508090
cm-1   397.6     355.5     42.1      
eV -8148.876 0.049 -8148.826 -8156.634 0.044 -8156.590 7.759 0.005 7.764 0.000 8156.634
A scaling factor of 0.9492 was used for the vibrational zero-point energy (VZPE).