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/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 -299.6642567     -299.9543497     0.2900930     0.0000000 299.9543497
cm-1   379.1     325.9     53.3      
eV -8154.279 0.047 -8154.232 -8162.173 0.040 -8162.133 7.894 0.007 7.900 0.000 8162.173
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).