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 Li2 (Lithium diatomic)

2009091408

B97D3/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.7258455     -14.9136000     0.1877545     0.0000000 14.9136000
cm-1   217.7     148.1     69.7      
eV -400.711 0.027 -400.684 -405.820 0.018 -405.801 5.109 0.009 5.118 0.000 405.820
A scaling factor of 0.983 was used for the vibrational zero-point energy (VZPE).