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

B97D3/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4904238     -15.9108778     0.4204540     0.0000000 15.9108778
cm-1   1689.1     2797.4     -1108.3      
eV -421.516 0.209 -421.306 -432.957 0.347 -432.610 11.441 -0.137 11.304 0.000 432.957
A scaling factor of 0.9856 was used for the vibrational zero-point energy (VZPE).