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

B3PW91/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -297.8910533     -298.1801259     0.2890725     0.0000000 298.1801259
cm-1   389.7     355.4     34.3      
eV -8106.028 0.048 -8105.979 -8113.894 0.044 -8113.850 7.866 0.004 7.870 0.000 8113.894
A scaling factor of 0.9612 was used for the vibrational zero-point energy (VZPE).