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

TPSSh/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.8215945     -15.0117533     0.1901588     0.0000000 15.0117533
cm-1   122.0     160.7     -38.7      
eV -403.316 0.015 -403.301 -408.491 0.020 -408.471 5.174 -0.005 5.170 0.000 408.491
A scaling factor of 0.9683 was used for the vibrational zero-point energy (VZPE).