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

MP2/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.2883861     -15.7019903     0.4136042     0.0000000 15.7019903
cm-1   1573.8     2764.8     -1191.1      
eV -416.018 0.195 -415.823 -427.273 0.343 -426.930 11.255 -0.148 11.107 0.000 427.273
A scaling factor of 0.9545 was used for the vibrational zero-point energy (VZPE).