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/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3694691     -15.7713429     0.4018739     0.0000000 15.7713429
cm-1   1375.2     2664.6     -1289.4      
eV -418.225 0.171 -418.054 -429.160 0.330 -428.830 10.936 -0.160 10.776 0.000 429.160
A scaling factor of 0.9086 was used for the vibrational zero-point energy (VZPE).