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 BeH2 (beryllium dihydride)

2009091408

HF/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3714640     -15.7689612     0.3974972     0.0000000 15.7689612
cm-1   1728.8     2674.7     -945.9      
eV -418.279 0.214 -418.064 -429.095 0.332 -428.764 10.816 -0.117 10.699 0.000 429.095
A scaling factor of 0.9044 was used for the vibrational zero-point energy (VZPE).