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

B3PW91/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.6214089     -299.9163228     0.2949139     0.0000000 299.9163228
cm-1   386.8     341.0     45.9      
eV -8153.113 0.048 -8153.065 -8161.138 0.042 -8161.096 8.025 0.006 8.031 0.000 8161.138
A scaling factor of 0.9627 was used for the vibrational zero-point energy (VZPE).