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

B97D3/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.8284992     -15.0147863     0.1862871     0.0000000 15.0147863
cm-1   205.1     145.7     59.3      
eV -403.504 0.025 -403.479 -408.573 0.018 -408.555 5.069 0.007 5.076 0.000 408.573
A scaling factor of 0.9804 was used for the vibrational zero-point energy (VZPE).