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

CCD/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4062068     -15.8293831     0.4231763     0.0000000 15.8293831
cm-1   1795.6     2741.9     -946.3      
eV -419.224 0.223 -419.002 -430.739 0.340 -430.399 11.515 -0.117 11.398 0.000 430.739
A scaling factor of 0.9376 was used for the vibrational zero-point energy (VZPE).