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

MP2/CEP-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -1.7611761     -2.1712024     0.4100263     0.0000000 2.1712024
cm-1   1701.3     2734.1     -1032.8      
eV -47.924 0.211 -47.713 -59.081 0.339 -58.742 11.157 -0.128 11.029 0.000 59.081
A scaling factor of 0.9663 was used for the vibrational zero-point energy (VZPE).