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

B3PW91/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3830619     -15.8065684     0.4235066     0.0000000 15.8065684
cm-1   1874.0     2747.3     -873.2      
eV -418.594 0.232 -418.362 -430.119 0.341 -429.778 11.524 -0.108 11.416 0.000 430.119
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).