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

MP2/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.7127416     -14.8854500     0.1727084     -14.7092779 0.1761722
cm-1   153.0     160.7     -7.7      
eV -400.354 0.019 -400.335 -405.054 0.020 -405.034 4.700 -0.001 4.699 -400.260 4.794
A scaling factor of 0.943 was used for the vibrational zero-point energy (VZPE).