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=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4061863     -15.8265411     0.4203548     0.0000000 15.8265411
cm-1   1821.6     2835.8     -1014.1      
eV -419.224 0.226 -418.998 -430.662 0.352 -430.310 11.438 -0.126 11.313 0.000 430.662
A scaling factor of 0.9527 was used for the vibrational zero-point energy (VZPE).