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

CID/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3838463     -15.7984981     0.4146518     0.0000000 15.7984981
cm-1   1594.3     2629.6     -1035.3      
eV -418.616 0.198 -418.418 -429.899 0.326 -429.573 11.283 -0.128 11.155 0.000 429.899
A scaling factor of 0.9352 was used for the vibrational zero-point energy (VZPE).