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

HSEh1PBE/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4538960     -15.8719533     0.4180573     0.0000000 15.8719533
cm-1   1848.3     2746.4     -898.1      
eV -420.522 0.229 -420.293 -431.898 0.341 -431.557 11.376 -0.111 11.265 0.000 431.898
A scaling factor of 0.9543 was used for the vibrational zero-point energy (VZPE).