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

TPSSh/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.7193111     -300.0058372     0.2865261     0.0000000 300.0058372
cm-1   392.4     340.5     51.9      
eV -8155.777 0.049 -8155.729 -8163.574 0.042 -8163.532 7.797 0.006 7.803 0.000 8163.574
A scaling factor of 0.9683 was used for the vibrational zero-point energy (VZPE).