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=FULL/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.0182872     -299.3032850     0.2849979     0.0000000 299.3032850
cm-1   373.6     320.5     53.1      
eV -8136.701 0.046 -8136.655 -8144.457 0.040 -8144.417 7.755 0.007 7.762 0.000 8144.457
A scaling factor of 0.9392 was used for the vibrational zero-point energy (VZPE).