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

CCSD(T)/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4077839     -15.8301533     0.4223694     0.0000000 15.8301533
cm-1   1710.3     2762.3     -1052.0      
eV -419.267 0.212 -419.055 -430.760 0.342 -430.418 11.493 -0.130 11.363 0.000 430.760
A scaling factor of 0.9485 was used for the vibrational zero-point energy (VZPE).