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/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.8275842     -15.0175891     0.1900050     0.0000000 15.0175891
cm-1   223.8     148.9     74.9      
eV -403.479 0.028 -403.451 -408.649 0.018 -408.631 5.170 0.009 5.180 0.000 408.649
A scaling factor of 0.9856 was used for the vibrational zero-point energy (VZPE).