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

LSDA/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -298.4376626     -298.7504260     0.3127634     0.0000000 298.7504260
cm-1   376.7     342.4     34.3      
eV -8120.902 0.047 -8120.855 -8129.413 0.042 -8129.370 8.511 0.004 8.515 0.000 8129.413
A scaling factor of 0.9797 was used for the vibrational zero-point energy (VZPE).