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

HSEh1PBE/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.6754552     -14.8625521     0.1870970     0.0000000 14.8625521
cm-1   129.7     165.6     -35.9      
eV -399.339 0.016 -399.323 -404.431 0.021 -404.410 5.091 -0.004 5.087 0.000 404.431
A scaling factor of 0.9633 was used for the vibrational zero-point energy (VZPE).