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/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3762594     -15.7720116     0.3957521     0.0000000 15.7720116
cm-1   1654.7     2647.6     -992.9      
eV -418.409 0.205 -418.204 -429.178 0.328 -428.850 10.769 -0.123 10.646 0.000 429.178
A scaling factor of 0.9046 was used for the vibrational zero-point energy (VZPE).